!******************************************************************************** !Reaction Mechanism: DLR Concise Version-v2/2024 !Supplemental Material to: !Combustion Kinetics of Alternative Fuels, Part-IV: Extending Reaction Mechanism “DLR Concise” to include oxygenates for Transportation Fuels !Authors: T. Kathrotia*, T. Bierkandt, N. Gaiser, S. Richter, F. Lindner, S. Jacobs, C. Naumann, T. Methling, P. Oßwald, M. Köhler !Submitted to CNF(May, 2024) !For any error kindly report back to trupti.kathrotia(at)dlr.de !-----------------------DLR Concise Version-v2/2024 ---------------------------- !Mechanism - no. of Species(no. of Reactions) !Full model: Hydrocarbons+Alcohol+OME0-5+lowT+NOx - 551(3341) !includes: !High T model: Hydrocarbons+Alcohol+OME0-5+NOx - 318(2208) !NOx model: 81 (795) !lowT model: 152 (338) !-----------------------DLR Concise Version-v2/2024 ---------------------------- ELEMENTS H C O N AR HE END SPECIES !=================================== ! C0-C4-base mech !=================================== !H2-O2 N2 ! N#N AR ! [Ar] HE ! [He] O ! [O] H ! [H] OH ! [OH] O2 ! [O][O] H2 ! [H][H] H2O ! O HO2 ! [O]O H2O2 ! OO OH* ! OH(A) or OH(A2Sigma+) CH* ! CH(A) or CH(A2Delta, B2Sigma-) !C1 C ! [C] CO ! [C]=O CO2 ! O=C=O CH ! [CH] HCO ! [CH]=O CH2 ! triplet[CH2] CH2(S) ! singlet[CH2] CH3 ! [CH3] CH4 ! C CH2O ! C=O CH3O ! C[O] CH2OH ! [CH2]O CH3OH ! CO !C1:Low T CH3O2 ! CH3O2 CO[O] CH3OO Methylperoxy or Methyldioxy radical CH3O2H ! CH4O2 COO CH3OOH methyl hydroperoxide !C2 C2 ! [C]#[C] C2H ! [C]#C C2H2 ! C#C H2CC ! [C]=C C2H3 ! [CH]=C C2H4 ! C=C C2H5 ! [CH2]C C2H6 ! CC HCCO ! C2HO [CH]=C=O CH2CO ! C2H2O C=C=O CH2HCO ! C2H3O [CH2]C=O CH3CO ! C2H3O C[C]=O CH3CHO ! C2H4O CC=O !Ethanol CH2CH2OH ! C2H5O [CH2]CO CH3CH2O ! C2H5O CC[O] CH3CHOH ! C2H5O C[CH]O C2H5OH ! C2H6O CCO !C3 C3H2 ! C=C=[C] C3H3 ! C#C[CH2] A-C3H4 ! C=C=C Allene alias 1,2-Propadiene P-C3H4 ! C#CC Propyne C2H3CHO ! C3H4O C(C=O)=C or C=CC=O C3H4O Acrolein or propenal C3H5O ! C3H5O C=CC[O] or CH2=CHCH2O A-C3H5 ! [CH2]C=C S-C3H5 ! [CH]=CC T-C3H5 ! C=[C]C C3H6 ! C=CC nC3H7 ! [CH2]CC n-Propyl alias 1-Propyl iC3H7 ! C[CH]C i-Propyl alias 2-Propyl C3H8 ! CCC !C4 C4H2 ! C#CC#C 1,3-Butadiyne / biacetylene / diacetylene iC4H3 ! C#C[C]=C C4H4 ! C#CC=C C4H5 ! C=CC=[CH] CH2=CHCH=CH* iC4H5 ! C=[C]C=C CH2CCHCH2 C4H6 ! C=CC=C 1,3-Butadiene nC4H7 ! [CH2]CC=C lumped: [CH]=CCC C=[C]CC C=C[CH]C [CH2]CC=C C[C]=CC [CH2]C=CC iC4H7 ! [CH2]C(=C)C CH2C(CH3)=CH2 2-Methylallyl radical Isobutene C4H8-1 ! C=CCC C4H8-2 ! CC=CC iC4H8 ! C=C(C)C pC4H9 ! [CH2]CCC sC4H9 ! C[CH]CC tC4H9 ! C[C](C)C iC4H9 ! [CH2]C(C)C N-C4H10 ! CCCC !=================================== ! Alcohols !=================================== !C4-OH nC4H9OH ! C4H10O CCCCO nC4H9O-2 ! C4H9O C[CH]CCO; CC[CH]CO (lumped) CH3CHCH2CH2OH, CH3CH2CHCH2OH (lumped) nC4H9O-4 ! C4H9O CCC[CH]O CH3CH2CH2CHOH nC4H7OH ! C4H8O CCC=CO C=CCCO CC=CCO n-butenol nC3H7CHO ! C4H8O CCCC=O n-butanal nC3H7CO ! C4H7O CC=CC[O] CCC[C]=O C3H6CHO ! C4H7O [CH2]CCC=O C[CH]CC=O CC[CH]C=O [CH2]C(C)C=O C[C](C)C=O C2H5CHCO ! C4H6O CCC=C=O C3H6OH ! C3H7O [CH2]CCO CH2CH2CH2OH CH2CHOH ! C2H4O C=CO Ethenol !=================================== ! OMEs !=================================== !DME = OME0 DME ! C2H6O COC dimethyl ether CH3OCH3 DME*-1 ! C2H5O [CH2]OC methoxy methyl radical CH2OCH3 HOCH2O ! CH3O2 O[CH2][O] HOCHO ! CH2O2 OC=O Formic acid or Methanoic acid (CH2O2) OCHO ! CHO2 [O]C=O !OME1 OME1 ! C3H8O2 CH3O-CH2O-CH3 DMM - dimethoxymethane COCOC OME1*-1 ! C3H7O2 CH2O-CH2O-CH3 (primary radical) [CH2]OCOC OME1*-3 ! C3H7O2 CH3O-CHO-CH3 (secondary radical) CO[CH]OC CH2OCHO ! C2H3O2 [CH2]OC=O CH3OCO ! C2H3O2 CO[C]=O CH3OCHO ! C2H4O2 COC=O methylformate COCO* ! C2H5O2 COC[O] CH3OCH2O* OCOCHO ! C2H2O3 OCHOCHO O=COC=O formic anhydride O*COCHO ! C2H3O3 O*CH2OCHO [O]COC=O !OME2 OME2 ! CH3O-CH2O-CH2O-CH3 (C4H10O3) COCOCOC OME2*-1 ! CH2O-CH2O-CH2O-CH3 (primary radical C4H9O3) [CH2]OCOCOC OME2*-3 ! CH3O-CHO-CH2O-CH3 (secondary radical C4H9O3) CO[CH]OCOC COCOCHO ! CH3OCH2OCHO (C3H6O3) COCOC=O methoxy methyl formate C*OCOCHO ! CH2*OCH2OCHO (C3H5O3) [CH2]OCOC=O COC*OCHO ! CH3OCH*OCHO (C3H5O3) CO[CH]OC=O COCOC*O ! CH3OCH2OC*O (C3H5O3) COCO[C]=O COCOCO* ! CH3OCH2OCH2O* (C3H7O3) COCOC[O] !iso-OME2 iOME2 ! iso-OME2 = CH(OCH3)3 (C4H10O3) COC(OC)OC, Trimethoxymethane or Methyl orthoformate or Orthomethyl formate iOME2*-1 ! CH(OCH3)2OCH2* (primary radical C4H9O3) [CH2]OC(OC)OC iOME2*-3 ! C*(OCH3)3 (tertiary lumped radical C4H9O3) CO[C](OC)OC OC(OCH3)2 ! (C3H6O3) COC(=O)OC dimethyl carbonate O*C(OCH3)O ! (C2H3O3) COC([O])=O CH3OCOO O*CH(OCH3)2 ! (C3H7O3) COC([O])OC OHCH(OCH3)2 !C3H8O3 COC(O)OC dimethoxymethanol !OME3 OME3 ! CH3O-CH2O-CH2O-CH2O-CH3 (C5H12O4) COCOCOCOC OME3*-1 ! CH2O-CH2O-CH2O-CH2O-CH3 primary radical (C5H11O4) [CH2]OCOCOCOC OME3*-3 ! CH3O-CHO-CH2O-CH2O-CH3 secondary radical (C5H11O4) CO[CH]OCOCOC OME3*-5 ! CH3O-CH2O-CHO-CH2O-CH3 secondary radical (C5H11O4) COCO[CH]OCOC COCOCOCHO ! CH3OCH2OCH2OCHO (C4H8O4) COCOCOC=O COCOCOC*O ! CH3OCH2OCH2OC*O (C4H7O4) COCOCO[C]=O COCOC*OCHO ! CH3OCH2OCH*OCHO (C4H7O4) COCO[CH]OC=O COC*OCOCHO ! CH3OCH*OCH2OCHO (C4H7O4) CO[CH]OCOC=O C*OCOCOCHO ! CH2*OCH2OCH2OCHO (C4H7O4) [CH2]OCOCOC=O !OCOCOCHO ! CH2OCHOOCHO (C3H4O4) O=COCOC=O !reduce OCHO + CH2OCHO <=> OCOCOCHO COCOCOCO* ! CH3OCH2OCH2OCH2O* (C4H9O4) COCOCOC[O] !OME4 OME4 ! CH3O-CH2O-CH2O-CH2O-CH2O-CH3 (C6H14O5) COCOCOCOCOC OME4*-1 ! CH2O-CH2O-CH2O-CH2O-CH2O-CH3 (primary radical C6H13O5) [CH2]OCOCOCOCOC OME4*-3 ! CH3O-CHO-CH2O-CH2O-CH2O-CH3 (secondary radical C6H13O5) CO[CH]OCOCOCOC OME4*-5 ! CH3O-CH2O-CHO-CH2O-CH2O-CH3 (secondary radical C6H13O5) COCO[CH]OCOCOC COCOCOCOCHO ! CH3OCH2OCH2OCH2OCHO (C5H10O5) COCOCOCOC=O COCOCOCOC*O ! CH3OCH2OCH2OCH2OC*O (C5H9O5) COCOCOCO[C]=O COCOCOC*OCHO ! CH3OCH2OCH2OCH*OCHO (C5H9O5) COCOCO[CH]OC=O COCOC*OCOCHO ! CH3OCH2OCH*OCH2OCHO (C5H9O5) COCO[CH]OCOC=O COC*OCOCOCHO ! CH3OCH*OCH2OCH2OCHO (C5H9O5) CO[CH]OCOCOC=O C*OCOCOCOCHO ! CH2*OCH2OCH2OCH2OCHO (C5H9O5) [CH2]OCOCOCOC=O !OCOCOCOCHO ! CH2OCHOOCH2OCHO (C4H6O5) O=COCOCOC=O !reduce OCOCOCOCHO = O*COCHO + CH2OCHO !O*COCOCHO ! O*CH2OCH2OCHO (C3H5O4) [O]COCOC=O !reduce O*COCOCHO => O*COCHO + CH2O COCOCOCOCO* ! CH3OCH2OCH2OCH2OCH2O* (C5H11O5) COCOCOCOC[O] !OME5 OME5 ! CH3O-CH2O-CH2O-CH2O-CH2O-CH2O-CH3 (C7H16O6) COCOCOCOCOCOC OME5*-1 ! CH2O-CH2O-CH2O-CH2O-CH2O-CH2O-CH3 (primary radical C7H15O6) [CH2]OCOCOCOCOCOC OME5*-3 ! CH3O-CHO-CH2O-CH2O-CH2O-CH2O-CH3 (secondary radical C7H15O6) CO[CH]OCOCOCOCOC OME5*-5 ! CH3O-CH2O-CHO-CH2O-CH2O-CH2O-CH3 (secondary radical C7H15O6) COCO[CH]OCOCOCOC OME5*-7 ! CH3O-CH2O-CH2O-CHO-CH2O-CH2O-CH2O-CH3 (secondary radical C7H15O6) COCOCO[CH]OCOCOC COCOCOCOCOCHO ! CH3OCH2OCH2OCH2OCH2OCHO (C6H12O6) COCOCOCOCOC=O COCOCOCOCOC*O ! CH3OCH2OCH2OCH2OCH2OC*O (C6H11O6) COCOCOCOCO[C]=O COCOCOCOC*OCHO ! CH3OCH2OCH2OCH2OCH*OCHO (C6H11O6) COCOCOCO[CH]OC=O COCOCOC*OCOCHO ! CH3OCH2OCH2OCH*OCH2OCHO (C6H11O6) COCOCO[CH]OCOC=O COCOC*OCOCOCHO ! CH3OCH2OCH*OCH2OCH2OCHO (C6H11O6) COCO[CH]OCOCOC=O COC*OCOCOCOCHO ! CH3OCH*OCH2OCH2OCH2OCHO (C6H11O6) CO[CH]OCOCOCOC=O C*OCOCOCOCOCHO ! CH2*OCH2OCH2OCH2OCH2OCHO (C6H11O6) [CH2]OCOCOCOCOC=O COCOCOCOCOCO* ! CH3OCH2OCH2OCH2OCH2OCH2O* (C6H13O6) COCOCOCOCOC[O] !OCOCOCOCOCHO ! CH2OCHOOCH2OCH2OCHO (C5H8O6) O=COCOCOCOC=O !reduce OCOCOCOCOCHO = O*COCOCHO + CH2OCHO !=================================== ! n-alkanes !=================================== !C5 C5H8 ! C=CC=CC C5H9 ! C[CH]C=CC, [CH2]CC=CC, [CH2]C=CCC C5H10 ! C=CCCC, CC=CCC C5H11 ! [CH2]CCCC, C[CH]CCC, CC[CH]CC !C6 C6H10 ! C=CCCC=C, C=C=CCCC, C=CC=CCC, C=CCC=CC, g CC=CC=CC, CCC=C=CC hexadiene C6H11 ! [CH2]CCCC=C, C=CCC[CH]C, C=CC[CH]CC, C=C[CH]CCC, C=[C]CCCC ; [CH2]C=CCCC... ;[CH2]CC=CCC... and so on, change radical position C6H12 ! C=CCCCC, CC=CCCC, CCC=CCC C6H13 ! [CH2]CCCCC, C[CH]CCCC, CC[CH]CCC N-C6H14 ! CCCCCC !C7 C7H13 ! [CH2]CCCCC=C, C=CCCC[CH]C, C=CCC[CH]CC, C=CC[CH]CCC, C=C[CH]CCCC ; CC=CCCC[CH2]... ; CCC=CCC[CH2]... and so on, change radical position C7H14 ! C=CCCCCC, CC=CCCCC, CCC=CCCC C7H15 ! [CH2]CCCCCC, C[CH]CCCCC, CC[CH]CCCC, CCC[CH]CCC N-C7H16 ! CCCCCCC !C8 nC8H15 ! C=CCCCCC[CH2], C=CCCCC[CH]C, C=CCCC[CH]CC, C=CCCC[CH]CCC, C=CCC[CH]CCCC, C=CC[CH]CCCCC, C=C[CH]CCCCCC, ; CC=CCCCC[CH2], ... ; CCC=CCCC[CH2], ... CCCC=CCC[CH2], ... C8H16 ! C=CCCCCCC, CC=CCCCCC, CCC=CCCCC, CCCC=CCCC nC8H17 ! [CH2]CCCCCCC, C[CH]CCCCCC, CC[CH]CCCCC, CCC[CH]CCCC !C9 nC9H17 ! [CH2]CCCCCCC=C, C[CH]CCCCCC=C, CC[CH]CCCCC=C, CCC[CH]CCCC=C, CCCC[CH]CCC=C, CCCCC[CH]CC=C, CCCCCC[CH]C=C, ;[CH2]C=CCCCCCC ...;[CH2]CC=CCCCCC ... ;[CH2]CCC=CCCCC ... nC9H18 ! C=CCCCCCCC, CC=CCCCCCC, CCC=CCCCCC, CCCC=CCCCC pC9H19 ! [CH2]CCCCCCCC sC9H19 ! C[CH]CCCCCCC, CC[CH]CCCCCC, CCC[CH]CCCCC, CCCC[CH]CCCC N-C9H20 ! CCCCCCCCC !C10 nC10H20 ! C=CCCCCCCCC, CC=CCCCCCCC, CCC=CCCCCCC, CCCC=CCCCCC, CCCCC=CCCCC pC10H21 ! [CH2]CCCCCCCCC sC10H21 ! C[CH]CCCCCCCC, CC[CH]CCCCCCC, CCC[CH]CCCCCC, CCCC[CH]CCCCC N-C10H22 ! CCCCCCCCCC !C12 nC12H23 ! C=CCCCCCCCCC[CH2], C=CCCCCCCCC[CH]C, C=CCCCCCCC[CH]CC, C=CCCCCCC[CH]CCC, C=CCCCCC[CH]CCCC, C=CCCCC[CH]CCCCC, C=CCCC[CH]CCCCCC,C=CCC[CH]CCCCCCC, ! C=CC[CH]CCCCCCCC, C=C[CH]CCCCCCCCC CC=CCCCCCCCC[CH2] ...; CCC=CCCCCCCC[CH2] ; CCCC=CCCCCCC[CH2] ......; CCCCC=CCCCCC[CH2] ...; CCCCCC=CCCCC[CH2] ...; nC12H24 ! C=CCCCCCCCCCC, CC=CCCCCCCCCC, CCC=CCCCCCCCC, CCCC=CCCCCCCC, CCCCC=CCCCCCC, CCCCCC=CCCCCC pC12H25 ! [CH2]CCCCCCCCCCC sC12H25 ! C[CH]CCCCCCCCCC, CC[CH]CCCCCCCCC, CCC[CH]CCCCCCCC, CCCC[CH]CCCCCCC, CCCCC[CH]CCCCCC N-C12H26 ! CCCCCCCCCCCC !C16 N-C16H34 ! CCCCCCCCCCCCCCCC C16H33 ! C=CCCCCCCCCCCCCC[CH2], C=CCCCCCCCCCCCC[CH]C, C=CCCCCCCCCCCC[CH]CC, C=CCCCCCCCCCC[CH]CCC, C=CCCCCCCCCC[CH]CCCC, ! C=CCCCCCCCC[CH]CCCCC, C=CCCCCCCC[CH]CCCCCC, C=CCCCCCC[CH]CCCCCCC, C=CCCCCC[CH]CCCCCCCC, C=CCCCC[CH]CCCCCCCCC, ! C=CCCC[CH]CCCCCCCCCC, C=CCC[CH]CCCCCCCCCCC, C=CC[CH]CCCCCCCCCCCC, C=C[CH]CCCCCCCCCCCCC, ! CC=CCCCCCCCCCCCC[CH2], ... and so on, change radical position ! CCC=CCCCCCCCCCCC[CH2], ... and so on, change radical position ! CCCC=CCCCCCCCCCC[CH2], ... and so on, change radical position ! CCCCC=CCCCCCCCCC[CH2], ... and so on, change radical position ! CCCCCC=CCCCCCCCC[CH2], ... and so on, change radical position ! CCCCCCC=CCCCCCCC[CH2], ... and so on, change radical position ! CCCCCCCC=CCCCCCC[CH2], ... and so on, change radical position C16H32 ! C=CCCCCCCCCCCCCCC, CC=CCCCCCCCCCCCCC, CCC=CCCCCCCCCCCCC, CCCC=CCCCCCCCCCCC, ..., CCCCCCC=CCCCCCCCC, CCCCCCCC=CCCCCCCC !=================================== ! cyclo-alkanes !=================================== !cyclo-C5 cyC5H8 ! C1=CCCC1 cyclopentene cyC5H7 ! [CH]1CC=CC1, [CH]1C=CCC1, [C]1=CCCC1 !cyclo-C6 cyclohexane (cyC6H12) cyC5H5 ! [CH]1C=CC=C1 cyC5H6 ! C1=CCC=C1 oder C1C=CC=C1 cyclopentadiene cyC6H7 ! [CH]1C=CCC=C1, [C]1=CCC=CC1, [C]1=CC=CCC1, [C]1=CCCC=C1 cyC6H8 ! C1=CCCC=C1, C1=CCC=CC1 Cyclohexadiene cyC6H9 ! [CH]1C=CCCC1, [CH]1CC=CCC1 cyC6H10 ! C1=CCCCC1 Cyclohexene cyC6H11 ! [CH]1CCCCC1 cyC6H12 ! C1CCCCC1 Cyclohexane cyC6H9O ! [O]C1=CCCCC1 cyC6H11O ! [O]C1CCCCC1 !================================================================= ! CyC6H12 LOW-T !================================================================= cyC6H11OO ! C6H11O2 [O]OC1CCCCC1 cyC6H10OOH ! C6H11O2 OOC1[CH]CCCC1 cyC6H11OOH ! C6H12O2 OOC1CCCCC1 cyOC6H9OOH ! C6H10O2 [O]OC1CCCCC1[O] cyOOC6H10OOH ! C6H11O4 [O]OC1CCCCC1OO !Propylcyclohexane (cyC9H18) cyC9H18 ! CCCC1CCCCC1 n-Propylcyclohexane cyC9H17B ! [CH2]CCC1CCCCC1, C[CH]CC1CCCCC1, CC[CH]C1CCCCC1 on alkyl cyC9H17E ! CCC[C]1CCCCC1, CCCC1[CH]CCCC1, CCCC1C[CH]CCC1, CCCC1CC[CH]CC1 on hexyl cyC8H14 ! C=CC1CCCCC1 cyC8H15 ! [CH2]CC1CCCCC1 cyC7H12 ! C=C1CCCCC1 cyC7H13 ! [CH2]C1CCCCC1 !=================================== ! Aromatics !=================================== !A1 - 1-ring Aromatics !Benzene A1 ! C6H6, Benzene C1=CC=CC=C1 A1- ! C6H5, Phenyl Radical C1=[C]C=CC=C1 C1=C[C]=CC=C1 C1=CC=CC=[C]1 due to symmetry all three are same C6H5O ! C6H5O Phenoxy Radical C1([O])=CC=CC=C1 C1=C([O])C=CC=C1 C1=CC([O])=CC=C1 due to symmetry all three are same C6H5OH ! C6H6O Phenol OC1=CC=CC=C1 C1=CC(O)=CC=C1 due to symmetry both are same C5H4O ! C5H4O Cyclopentadienone C1=CC(=O)C=C1 C5H5O ! C5H5O cyclopentadienoxy radical O=C1[C]=CC=C1 O=C1C=[C]C=C1 !Propylbenzene pbz ! C9H12 propylbenzene (A1C3H7) CCCC1=CC=CC=C1 ebz ! C8H10 ethylbenzene (A1C2H5) (for tetralin, decalin) A1C2H4 ! C8H9 2-phenyl, ethyl or Ethyl, 2-phenyl-, [CH2]CC1=CC=CC=C1 A1C3H6 ! C9H11 CCCc1c[c]ccc1 and all possible combination, first radical of pbz A1C3H5 ! C9H10 Allylbenzene [CH2]=CCC1=CC=CC=C1 A1C3H4 ! C9H9 radical (A1C3H4) phenyl-allyl radical [CH]=CCC1=CC=CC=C1 !Toluene C7H8 ! C7H8 methylbenzene alias Toluene (C6H5CH3) CC1=CC=CC=C1 C7H7 ! C7H7 Benzyl radical (C6H5CH2) [CH2]C1=CC=CC=C1 A1C2H ! C8H6 Phenyl-acetylene (C6H5CCH) C#CC1=CC=CC=C1 A1C2H- ! C8H5 2-ethynylphenyl radical (C6H4CCH) C#Cc1[c]cccc1 und C#Cc1c[c]ccc1 und C#Cc1cc[c]cc1 !Styrene A1C2H3 ! C8H8 Ethenylbenzene alias Styrene (C6H5CH=CH2) C=CC1=CC=CC=C1 A1C2H3* ! C8H7 Styrene Radical1 (C6H4CH=CH2) C=Cc1[c]cccc1 und C=Cc1c[c]ccc1 und C=Cc1cc[c]cc1 A1C2H2 ! C8H7 Styrene Radical2 (C6H5CH=CH.), phenylvinyl radical, old mech as n-C8H7 [CH]=Cc1ccccc1 !A2 - 2-ring Aromatics, cycloAromatics !Indane, Indene INDANE ! C9H10 Indane C1CC2=CC=CC=C2C1 INDANYL-1 ! C9H9 Indanyl radical1 [c]1cccc2c1CCC2 und [c]1ccc2c(c1)CCC2 INDANYL-2 ! C9H9 Indanyl radical2 [CH]1Cc2ccccc2C1 und [CH]1CCc2ccccc21 C6H4C2H3CH3 ! C9H10 2-Methyl styrene (C6H4C2H3CH3) C=Cc1ccccc1C C6H4C2H3CH2 ! C9H9 Methyl styrene Radical (C6H4C2H3CH2) [CH2]c1ccccc1C=C C6H4C3H5 ! C9H9 (C6H4C3H5) C=CCc1[c]cccc1 und C=CCc1c[c]ccc1 und C=CCc1cc[c]cc1 ! A1C3H4 ! C9H9 (C6H5C3H4) already in pbz mech INDENE ! C9H8 Indene C1C=CC2=CC=CC=C21 INDENYL ! C9H7 Indenyl radical, indene first radical = indene-H (3 possible combination on benzene ring, two on C5 ring) example [c]1ccc2c(c1)CC=C2 !Decalin DECALIN ! C10H18 Decalin C1CCC2CCCCC2C1 RDECALIN ! C10H17 Decalyl Radical C1CCC2CCCC[C]2C1 und [CH]1CCCC2CCCCC12 und [CH]1CCC2CCCCC2C1 !Tetralin TETRALIN ! C10H12 C1CCC2=CC=CC=C2C1 RTETRALIN ! C10H11 tetralin first radical [CH]1CCc2ccccc2C1 und [CH]1CCCc2ccccc21 und [c]1cccc2c1CCCC2 und [c]1ccc2c(c1)CCCC2 !Biphenyl, Naphthalene P2 ! C12H10 Biphenyl C1=CC=C(C=C1)C2=CC=CC=C2 P2- ! C12H9 Biphenyl radical [c]1ccc(-c2ccccc2)cc1 und [c]1cccc(-c2ccccc2)c1 und [c]1ccccc1-c1ccccc1 A2 ! C10H8 Naphthalene C1=CC=C2C=CC=CC2=C1 A2- ! C10H7 Naphtyl radical [c]1cccc2ccccc12 und [c]1ccc2ccccc2c1 A2C2H ! C12H8 (C10H7-CCH) Ethynyl-naphthalene C#CC1=CC=CC2=CC=CC=C21 A2C2H* ! C12H7 Ethynylnaphthalyl radical [C]#CC1=CC=CC2=CC=CC=C21 !Methylnaphthalene, Acenapthylene A2CH3 ! C11H10 alpha-Methyl-naphthalene CC1=CC=CC2=CC=CC=C12 A2CH2 ! C11H9 Methyl-naphthalene Radical or Naphthyl-methylene Radical [CH2]C1=CC=CC2=CC=CC=C12 A2R5 ! C12H8 Acenaphthylene C1=CC2=CC=CC3=C2C(=C1)C=C3 A2R5- ! C12H7 Acenaphthylnene radical C1=CC2=[C]C=CC3=C2C(=C1)C=C3 und [C]1=CC2=CC=CC3=C2C(=C1)C=C3 und [C]1=CC2=CC=CC3=CC=CC1=C23l A2O ! C10H7O, Naphthoxy [O]C1=C2C=CC=CC2=CC=C1 A2OH ! C10H8O, Naphthol OC1=C2C=CC=CC2=CC=C1 A2CO ! C11H7O, 1-naphthylmethanone or 1-Naphthylcarbonyl radical O=[C]C1=C2C=CC=CC2=CC=C1 A2CHO ! C11H8O, Naphthaldehyde O=CC1=C2C=CC=CC2=CC=C1 ! A2CH2OH !remove? ! C11H10O [CH2]C1(O)C=CC=C2C=CC=C[C]21 I dont know why this species is in the mech, may be next version it will be out !A3 - 3-ring Aromatics, cycloAromatics A3 ! C14H10 Phenantrene C1=CC=C2C(=C1)C=CC1=CC=CC=C12 A3- ! C14H9 Phenantrene Radical [C]1=CC=C2C(=C1)C=CC1=CC=CC=C12 und C1=[C]C=C2C(=C1)C=CC1=CC=CC=C12 und C1=C[C]=C2C(=C1)C=CC1=CC=CC=C12 und C1=CC=C2C(=C1)[C]=CC1=CC=CC=C12 A3CH3 ! C15H12 Methyl-Phenanthrene CC1=C2C=CC3=C(C=CC=C3)C2=CC=C1 A3CH2 ! C15H11 Methyl-Phenanthrene Radical [CH2]C1=C2C=CC3=C(C=CC=C3)C2=CC=C1 A3C2H ! C16H10 Ethynyl-Phenanthrene (NS:Phenanthryl-acetylene) C#CC1=C2C=CC3=C(C=CC=C3)C2=CC=C1 A3C2H* ! C16H9 Phenanthryl-acetylene Radical [C]#CC1=C2C=CC3=C(C=CC=C3)C2=CC=C1 !A4 - 4-ring Aromatics, cycloAromatics A4 ! C16H10 Pyrene C1=CC2=C3C(=C1)C=CC1=C3C(=CC=C1)C=C2 A4- ! C16H9 Pyrene Radical [C]1=CC2=C3C(=C1)C=CC1=C3C(=CC=C1)C=C2 und C1=[C]C2=C3C(=C1)C=CC1=C3C(=CC=C1)C=C2 A4C2H ! C18H10 Ethynyl-pyrene (NS:Pyrenyl-acetylene) C#CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4 A4C2H* ! C18H9 Pyrenyl-acetylene Radical [C]#CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4 BGHIF ! C18H10 Benzo-(ghi)-Fluoranthene C1=CC2=C3C(=C1)C1=C4C(=CC=C1)C=CC(=C34)C=C2 C18H12 ! C18H12 Benz(a)Phenanthrene = Chrysene C1=CC2=CC=C3C4=C(C=CC=C4)C=CC3=C2C=C1 C18H11 ! C18H11 Benz(a)Phenanthrene Radical [C]1=CC2=CC=C3C4=C(C=CC=C4)C=CC3=C2C=C1 !A5 - 5-ring Aromatics, cycloAromatics BAPYR ! C20H12 Benzo(a)Pyrene C1=CC2=CC3=C4C(=C2C=C1)C=CC1=CC=CC(=C14)C=C3 BAPYR*S ! C20H11 Benzo(a)Pyrenyl Radical [C]1=CC2=CC3=C4C(=C2C=C1)C=CC1=CC=CC(=C14)C=C3 !Poly-acetylenes C2nH2 C4H ! [C]#CC#C ! C4H2 ! C#CC#C 1,3-Butadiyne / biacetylene / diacetylene (part of base mech) C6H ! [C]#CC#CC#C C6H2 ! Tri-acetylene or Hex-1-en-3,5-diyne C#CC#CC#C C8H ! [C]#CC#CC#CC#C C8H2 ! Octatetrayne C#CC#CC#CC#C C10H2 ! Decapentayne C#CC#CC#CC#CC#C !=================================== ! iso-alkanes !=================================== !iC5-iC7: iC5H9 ! C=C[C](C)C, [CH]=CC(C)C, [CH2]C(C)=CC, [CH2]C=C(C)C iC5H10 ! C=CC(C)C, CC=C(C)C iC5H11 ! CCC([CH2])C + CC[C](C)C + C[CH]C(C)C + [CH2]CC(C)C + [CH2]C(C)(C)C iC6H11 ! CH2]C(C)CC=C ... and so on, change radical position, also for all possible iC6H12 isomer chage radical position iC6H12 ! C=CCC(C)C, CC=CC(C)C, CCC=C(C)C, CCCC(C)=C; ! C=[CH]CC(C)C ... and so on, change double bond position ! C=C[CH]C(C)C ... and so on, change double bond position ! C=CC(C)C[CH2] ... and so on, change double bond position iC6H13 ! [CH2]CCC(C)C, C[CH]CC(C)C, CC[CH]C(C)C, CCC(C)C[CH2] iC7H13 ! all possible structures of iC7H14 varying radical position iC7H14 ! C=CCC(C)(C)C, CC(C)=CC(C)C, CC=CC(C)(C)C, C=CCCC(C)C .. and all possible structures with combination of branching position, radical position and double bond. iC7H15 ! [CH2]CCCC(C)C !iC8: I-C8H18 ! CC(C)CC(C)(C)C p-iC8H17 ! [CH2]C(C)CC(C)(C)C, [CH2]C(C)(C)CC(C)C s-iC8H17 ! C[C](C)CC(C)(C)C, CC(C)[CH]C(C)(C)C iC8H16 ! CC(C)=CC(C)(C)C, C=C(C)CC(C)(C)C iC8H15 ! [CH2]C(C)=CC(C)(C)C, [CH2]C(C)(C)C=C(C)C I-C4H7O ! C=C(C)C[O] I-C3H5CHO ! C=C(C)C=O not needed, remove T-C4H9O ! CC(C)(C)[O] not needed, remove CH3COCH3 ! CC(C)=O C3H6O acetone only for low T, otherwise not needed s-iC8H17O ! CC(C)C([O])C(C)(C)C alkoxy radical not needed, remove !iC10: iC10H22 ! CC(C)CCCCC(C)C 2-7 dimethyloctane TK: unique p-iC10H21 ! [CH2]C(C)CCCCC(C)C s-iC10H21 ! CC(C)C[CH]CCC(C)C, CC(C)[CH]CCCC(C)C t-iC10H21 ! C[C](C)CCCCC(C)C s-iC10H20 ! CC(C)C=CCCC(C)C, CC(C)CC=CCC(C)C t-iC10H20 ! CC(C)=CCCCC(C)C, CC=(C)CCCCC(C)C s-iC10H19 ! many combinations possible, radical site on any secondary carbon and double bond on any position z.B. CC(C)[CH]C=CCC(C)C t-iC10H19 ! C=C(C)CCCC[C](C)C, CC(C)=CCCC[C](C)C, CC(C)C=CCC[C](C)C, CC(C)CC=CC[C](C)C radical site on tertiary carbon and double bond on any position iC9H19 ! C[CH]CCCCC(C)C iC9H18 ! C=CCCCCC(C)C, CC=CCCCC(C)C iC9H17 ! C=CCCCC[C](C)C, C=CCCC[CH]C(C)C, C=CCC[CH]CC(C)C, C=CC[CH]CCC(C)C, C=C[CH]CCCC(C)C, C=[C]CCCCC(C)C !iC11: iC11H24 ! CCCCCCCCC(C)C 2-methyldecane TK: unique p-iC11H23 ! [CH2]CCCCCCCC(C)C und [CH2]C(C)CCCCCCCC s-iC11H23 ! C[CH]CCCCCCC(C)C, CC[CH]CCCCCC(C)C, CCC[CH]CCCCC(C)C, CCCC[CH]CCCC(C)C, CCCCC[CH]CCC(C)C, CCCCCC[CH]CC(C)C, CCCCCCC[CH]C(C)C t-iC11H23 ! CCCCCCCC[C](C)C p-iC11H22 ! C=CCCCCCCC(C)C s-iC11H22 ! CC=CCCCCCC(C)C, CCC=CCCCCC(C)C, CCCC=CCCCC(C)C, CCCCC=CCCC(C)C, CCCCCC=CCC(C)C, CCCCCCC=CC(C)C t-iC11H22 ! C=C(C)CCCCCCCC, CCCCCCCC=C(C)C s-iC11H21 ! CCCC[CH]CC=CC(C)C und viele mehr. z.B. for all above s-iC11H22 isomers, radical site on each secondary carbon position. t-iC11H21 ! CCCCCCC=C[C](C)C, CCCCCC=CC[C](C)C, CCCCC=CCC[C](C)C, CCCC=CCCC[C](C)C, CCC=CCCCC[C](C)C, CC=CCCCCC[C](C)C, C=CCCCCCC[C](C)C !iC15: iC15H32 ! CCC(C)CCCC(C)CCCC(C)C Farnesane alias 2,6,10-TRIMETHYLDODECANE TK: unique a-iC15H31 ! [CH2]C(C)CCCC(C)CCCC(C)CC, [CH2]C(CCCC(C)C)CCCC(C)CC, [CH2]C(CC)CCCC(C)CCCC(C)C primary radical at tertiary carbon b-iC15H31 ! C(C)CCC[CH](C)CCCC(C)CCC, C(C)CC[CH]C(C)CCCC(C)CCC, C(C)C[CH]CC(C)CCCC(C)CCC, C(C)CCCC(C)C[CH]CC(C)CCC, C(C)CCCC(C)CC[CH]C(C)CCC, C(C)CCCC(C)CCC[CH](C)CCC,... secondary c-iC15H31 ! CC[C](C)CCCC(C)CCCC(C)C, CC(C)CCCC[C](C)CCCC(C)C, CC(C)CCCC(C)CCCC[C](C)C tertiary d-iC15H31 ! [CH2]CC(C)CCCC(C)CCCC(C)C primary radical at secondary carbon iC15H30 ! there are plenty of possibility here, permutation of above iC15H31 isomers with possibility of double bond on each position z.B. C=C(C)CCCC(C)CCCC(C)CC iC14H28 ! C=CCCCC(C)CCCC(C)CC with possibily of = on each carbon position b-iC13H27 ! C[CH]CCCC(C)CCCC(C)C d-iC12H25 ! [CH2]CCC(C)CCCC(C)CC !=================================== ! Low T chemie !=================================== ! OME0 (DME) DME*-1OO ! C2H5O3 COCO[O] methoxymethyl-peroxy radical DME-1OOH-3* ! C2H5O3 [CH2]OCOO hydroperoxy-methoxymethyl radical DME*-1OOH-3OO ! C2H5O5 OOCOCO[O] peroxy-methoxymethyl-hydroperoxide radical DME-KET13 ! C2H4O4 OOCOC=O Hydroperoxy methylformate or carbonylhydroperoxide !================================================================= ! OME1 LOW-T !================================================================= ! OME1 OME1*-1OO ! C3H7O4 COCOCO[O] OME1*-3OO ! C3H7O4 COC(O[O])OC OME1-1OOH-5* ! C3H7O4 [CH2]OCOCOO OME1-1OOH-3* ! C3H7O4 CO[CH]OCOO OME1-3OOH-1* ! C3H7O4 [CH2]OC(OO)OC OME1-1OOH-5OO ! C3H7O6 [O]OCOCOCOO OME1-1OOH-3OO ! C3H7O6 COC(O[O])OCOO OME1-3OOH-1OO ! C3H7O6 [O]OCOC(OO)OC OME1-KET15 ! C3H6O5 OOCOCOC=O OME1-KET13 ! C3H6O5 COC(OO)OC=O OME1-KET31 ! C3H6O5 OOCOC(=O)OC OME1-CY4A ! C3H6O3 COC1OCO1 methoxy-1,3-dioxetane (C3H6O3CY13) OME1-CY6A ! C3H6O3 C1OCOCO1 1,3,5-Trioxane !================================================================= ! OME2 LOW-T !================================================================= ! OME2 OME2*-1OO ! C4H9O5 COCOCOCO[O] OME2*-3OO ! C4H9O5 COC(O[O])OCOC OME2-1OOH-3* ! C4H9O5 COCO[CH]OCOO OME2-1OOH-5* ! C4H9O5 CO[CH]OCOCOO OME2-3OOH-1* ! C4H9O5 [CH2]OC(OO)OCOC OME2-3OOH-5* ! C4H9O5 COC(OO)O[CH]OC OME2-3OOH-7* ! C4H9O5 COC(OO)OCO[CH2] OME2-1OOH-3OO ! C4H9O7 COCOC(O[O])OCOO OME2-1OOH-5OO ! C4H9O7 COC(O[O])OCOCOO OME2-3OOH-1OO ! C4H9O7 [O]OCOC(OO)OCOC OME2-3OOH-5OO ! C4H9O7 COC(OO)OC(O[O])OC OME2-3OOH-7OO ! C4H9O7 COC(OO)OCOCO[O] OME2-KET13 ! C4H8O6 COCOC(OO)OC=O OME2-KET15 ! C4H8O6 COC(OO)OCOC=O OME2-KET31 ! C4H8O6 OOCOC(=O)OCOC OME2-KET35 ! C4H8O6 COC(=O)OC(OO)OC OME2-KET37 ! C4H8O6 COC(=O)OCOCOO OME2-CY4A ! C4H8O4 COCOC1OCO1 Methoxymethoxy-1,3-dioxetane OME2-CY4B ! C4H8O4 COC1OC(OC)O1 1,3-dimethoxy-1,3-dioxetane OME2-CY6A ! C4H8O4 COC1OCOCO1 methoxy–1,3,5-trioxane !================================================================= ! OME3 LOW-T !================================================================= OME3*-1OO ! C5H11O6 COCOCOCOCO[O] OME3*-3OO ! C5H11O6 COC(O[O])OCOCOC OME3*-5OO ! C5H11O6 COCOC(O[O])OCOC OME3-1OOH-3* ! C5H11O6 COCOCO[CH]OCOO OME3-1OOH-5* ! C5H11O6 COCO[CH]OCOCOO OME3-3OOH-1* ! C5H11O6 [CH2]OC(OO)OCOCOC OME3-3OOH-5* ! C5H11O6 COC(OO)O[CH]OCOC OME3-3OOH-7* ! C5H11O6 COC(OO)OCO[CH]OC OME3-5OOH-1* ! C5H11O6 [CH2]OCOC(OO)OCOC OME3-5OOH-3* ! C5H11O6 CO[CH]OC(OO)OCOC OME3-1OOH-3OO ! C5H11O8 COCOCOC(O[O])OCOO OME3-1OOH-5OO ! C5H11O8 COCOC(O[O])OCOCOO OME3-3OOH-1OO ! C5H11O8 [O]OCOC(OO)OCOCOC OME3-3OOH-5OO ! C5H11O8 COCOC(O[O])OC(OO)OC OME3-3OOH-7OO ! C5H11O8 COC(OO)OCOC(O[O])OC OME3-5OOH-1OO ! C5H11O8 [O]OCOCOC(OO)OCOC OME3-5OOH-3OO ! C5H11O8 COCOC(OO)OC(O[O])OC OME3-KET13 ! C5H10O7 COCOCOC(OO)OC=O OME3-KET15 ! C5H10O7 COCOC(OO)OCOC=O OME3-KET31 ! C5H10O7 OOCOC(=O)OCOCOC OME3-KET35 ! C5H10O7 COC(=O)OC(OO)OCOC OME3-KET37 ! C5H10O7 COC(=O)OCOC(OO)OC OME3-KET51 ! C5H10O7 OOCOCOC(=O)OCOC OME3-KET53 ! C5H10O7 COC(OO)OC(=O)OCOC OME3-CY4A ! C5H10O5 COCOCOC1OCO1 OME3-CY4B ! C5H10O5 COCOC1OC(OC)O1 OME3-CY6A ! C5H10O5 COCOC1OCOCO1 OME3-CY6B ! C5H10O5 COC1OCOC(OC)O1 !================================================================= ! OME4 LOW-T !================================================================= OME4*-1OO ! C6H13O7 COCOCOCOCOCO[O] OME4*-3OO ! C6H13O7 COC(O[O])OCOCOCOC OME4*-5OO ! C6H13O7 COCOC(O[O])OCOCOC OME4-1OOH-3* ! C6H13O7 COCOCOCO[CH]OCOO OME4-1OOH-5* ! C6H13O7 COCOCO[CH]OCOCOO OME4-3OOH-1* ! C6H13O7 [CH2]OC(OO)OCOCOCOC OME4-3OOH-5* ! C6H13O7 COC(OO)O[CH]OCOCOC OME4-3OOH-7* ! C6H13O7 COC(OO)OCO[CH]OCOC OME4-5OOH-1* ! C6H13O7 [CH2]OCOC(OO)OCOCOC OME4-5OOH-3* ! C6H13O7 CO[CH]OC(OO)OCOCOC OME4-5OOH-7* ! C6H13O7 COCOC(OO)O[CH]OCOC OME4-5OOH-9* ! C6H13O7 COCOC(OO)OCO[CH]OC OME4-1OOH-3OO ! C6H13O9 COCOCOCOC(O[O])OCOO OME4-1OOH-5OO ! C6H13O9 COCOCOC(O[O])OCOCOO OME4-3OOH-1OO ! C6H13O9 [O]OCOC(OO)OCOCOCOC OME4-3OOH-5OO ! C6H13O9 COCOCOC(O[O])OC(OO)OC OME4-3OOH-7OO ! C6H13O9 COC(OO)OCOC(O[O])OCOC OME4-5OOH-1OO ! C6H13O9 [O]OCOCOC(OO)OCOCOC OME4-5OOH-3OO ! C6H13O9 COCOCOC(OO)OC(O[O])OC OME4-5OOH-7OO ! C6H13O9 COCOC(OO)OC(O[O])OCOC OME4-5OOH-9OO ! C6H13O9 COCOC(OO)OCOC(O[O])OC OME4-KET13 ! C6H12O8 COCOCOCOC(OO)OC=O OME4-KET15 ! C6H12O8 COCOCOC(OO)OCOC=O OME4-KET31 ! C6H12O8 OOCOC(=O)OCOCOCOC OME4-KET35 ! C6H12O8 COC(=O)OC(OO)OCOCOC OME4-KET37 ! C6H12O8 COC(=O)OCOC(OO)OCOC OME4-KET51 ! C6H12O8 OOCOCOC(=O)OCOCOC OME4-KET53 ! C6H12O8 COC(OO)OC(=O)OCOCOC OME4-KET57 ! C6H12O8 COCOC(OO)OC(=O)OCOC OME4-KET59 ! C6H12O8 COC(OO)OCOC(=O)OCOC OME4-CY4A ! C6H12O6 COCOCOCOC1OCO1 OME4-CY4B ! C6H12O6 COCOCOC1OC(OC)O1 OME4-CY4C ! C6H12O6 COCOC1OC(OCOC)O1 OME4-CY6A ! C6H12O6 COCOCOC1OCOCO1 OME4-CY6B ! C6H12O6 COCOC1OCOC(OC)O1 !================================================================= ! OME5 LOW-T !================================================================= OME5*-1OO ! C7H15O8 COCOCOCOCOCOCO[O] OME5*-3OO ! C7H15O8 COC(O[O])OCOCOCOCOC OME5*-5OO ! C7H15O8 COCOC(O[O])OCOCOCOC OME5*-7OO ! C7H15O8 COCOCOC(O[O])OCOCOC OME5-1OOH-3* ! C7H15O8 COCOCOCOCO[CH]OCOO OME5-1OOH-5* ! C7H15O8 COCOCOCO[CH]OCOCOO OME5-3OOH-1* ! C7H15O8 [CH2]OC(OO)OCOCOCOCOC OME5-3OOH-5* ! C7H15O8 COC(OO)O[CH]OCOCOCOC OME5-3OOH-7* ! C7H15O8 COC(OO)OCO[CH]OCOCOC OME5-5OOH-1* ! C7H15O8 [CH2]OCOC(OO)OCOCOCOC OME5-5OOH-3* ! C7H15O8 CO[CH]OC(OO)OCOCOCOC OME5-5OOH-7* ! C7H15O8 COCOC(OO)O[CH]OCOCOC OME5-5OOH-9* ! C7H15O8 COCOC(OO)OCO[CH]OCOC OME5-7OOH-3* ! C7H15O8 COCOCOC(OO)OCO[CH]OC OME5-7OOH-5* ! C7H15O8 COCOCOC(OO)O[CH]OCOC OME5-1OOH-3OO ! C7H15O10 COCOCOCOCOC(O[O])OCOO OME5-1OOH-5OO ! C7H15O10 COCOCOCOC(O[O])OCOCOO OME5-3OOH-1OO ! C7H15O10 [O]OCOC(OO)OCOCOCOCOC OME5-3OOH-5OO ! C7H15O10 COCOCOCOC(O[O])OC(OO)OC OME5-3OOH-7OO ! C7H15O10 COC(OO)OCOC(O[O])OCOCOC OME5-5OOH-1OO ! C7H15O10 [O]OCOCOC(OO)OCOCOCOC OME5-5OOH-3OO ! C7H15O10 COCOCOCOC(OO)OC(O[O])OC OME5-5OOH-7OO ! C7H15O10 COCOC(OO)OC(O[O])OCOCOC OME5-5OOH-9OO ! C7H15O10 COCOC(OO)OCOC(O[O])OCOC OME5-7OOH-3OO ! C7H15O10 COCOCOC(OO)OCOC(O[O])OC OME5-7OOH-5OO ! C7H15O10 COCOCOC(OO)OC(O[O])OCOC OME5-KET13 ! C7H14O9 COCOCOCOCOC(OO)OC=O OME5-KET15 ! C7H14O9 COCOCOCOC(OO)OCOC=O OME5-KET31 ! C7H14O9 OOCOC(=O)OCOCOCOCOC OME5-KET35 ! C7H14O9 COC(=O)OC(OO)OCOCOCOC OME5-KET37 ! C7H14O9 COC(=O)OCOC(OO)OCOCOC OME5-KET51 ! C7H14O9 OOCOCOC(=O)OCOCOCOC OME5-KET53 ! C7H14O9 COC(OO)OC(=O)OCOCOCOC OME5-KET57 ! C7H14O9 COCOCOC(OO)OC(=O)OCOC OME5-KET59 ! C7H14O9 COCOC(OO)OCOC(=O)OCOC OME5-KET73 ! C7H14O9 COC(OO)OCOC(=O)OCOCOC OME5-KET75 ! C7H14O9 COCOC(OO)OC(=O)OCOCOC OME5-CY4A ! C7H14O7 COCOCOCOCOC1OCO1 OME5-CY4B ! C7H14O7 COCOCOCOC1OC(OC)O1 OME5-CY4C ! C7H14O7 COCOCOC1OC(OCOC)O1 OME5-CY6A ! C7H14O7 COCOCOCOC1OCOCO1 OME5-CY6B ! C7H14O7 COCOCOC1OCOC(OC)O1 OME5-CY6C ! C7H14O7 COCOC1OCOC(OCOC)O1 !================================================================= ! n-heptane LOW-T !================================================================= NC7-OO !C7H15O2 CCCCCC(C)O[O] and similar (alternate C7H15O2-P3) NC7-OOH !C7H15O2 CCCCC[C](C)OO (its same as earlier) C7H15O2-HP2R4 NC7-OOH-OO !C7H15O4 CCCCCC(C)(O[O])OO NC7-KET !C7H14O3 !================================================================= ! iso-octane LOW-T !================================================================= IC8-OO !C8H17O2 RO2 IC8-OOH !C8H17O2 QOOH IC8-OOH-O2 !C8H17O4 O2QOOH IC8-KET !C8H16O3 KET IC8-CY !C8H16O 2,2,4,4-tetramethyl-tetrahydrofuran cyclic ether CC1(C)COC(C)(C)C1 or CC(C)C1OCC1(C)C or CC(C)(C)C1OC1(C)C or CC1COC1C(C)(C)C or CC1(CO1)CC(C)(C)C !=================================== ! NOx (Glarborg2018 [k172]) !=================================== NO ! [N]=O HCN ! C#N NH3 ! N NH2 ! [NH2] NH ! [NH] N ! [N] NNH ! N=[N] N2H4 ! NN N2H3 ! N[NH] N2H2 ! N=N H2NN ! N[N] NH2OH ! NO H2NO ! [NH2+][O-] HNOH ! [NH]O HNO ! N=O !HON ! [N-]=[OH+] !TK only two reactions, no consumption NO2 ! [O]N=O HONO ! ON=O nitrous acid HNO2 ! [O-][NH+]=O NO3 ! [O-][N+](=O)[O] HONO2 ! [O-][N+](=O)O N2O ! [N-]=[N+]=O HNC ! [C-]#[NH+] CN ! [C]#N HNCO ! N=C=O HOCN ! OC#N HCNO ! [O-][N+]#C NCO ! [N]=C=O NCN ! [N]C#N HNCN ! [NH]C#N NCNO ! O=NC#N NCNOH ! O[N]C#N HNCNH ! N=C=N !NCCN ! [N]=[C]C#N !TK only one reaction CH3NO ! [O-][N+](=O)C CH2NO ! [O-][N+](=O)[CH2] C2H5NO ! CCN=O CH3CHNO ! CC=N[O] CH2CHNO ! C=CN=O CHCHNO ! [CH]=CN=O CH3NO2 ! C[N+(=O)[O-] nitro methane CH2NO2 ! [N+](=O)([CH2])[O-] C2H5NO2 ! [O-][N+](=O)CC CH2CH2NO2 ! [O-][N+](=O)C[CH2] CH3CHNO2 ! [O-][N+](=O)[CH]C CH3ONO ! CON=O methyl nitrite CH3ONO2 ! [O-][N+](=O)OC CH3CH2ONO ! CCON=O CH3CH2ONO2 ! [O-][N+](=O)OCC CH3NH2 ! CN CH2NH2 ! [CH2]N CH3NH ! C[NH] CH2NH ! C=N H2CN ! C=[N] HCNH ! [CH]=N CH3CH2NH2 ! CCN CH2CH2NH2 ! [CH2]CN CH3CHNH2 ! C[CH]N CH3CH2NH ! CC[NH] CH2CHNH2 ! NC=C CH3CHNH ! CC=N CH2CHNH ! [CH2]C=N CH2CNH2 ! C=[C]N CH3CNH ! N[C]=C CH3CHN ! CC=[N] CHCHNH2 ! NC=[CH] CH3CN ! CC#N CHCNH2 ! NC#C CH2CNH ! C=C=N CH2CHN ! [CH2]C=[N] CH2CHN(S) ! [CH2]C=[N]_S c-C2H3N ! C1C=N1 CH2CN ! [CH2]C#N CHCNH ! [NH]C#C H2NCHO ! NC=O H2NCO ! N[C]=O CH3NHCH3 ! CNC CH3NHCH2 ! CN[CH2] CH3NCH3 ! C[N]C CH3NCH2 ! CN=C CH2NCH2 ! [CH2]N=C CH3NCH ! CN=[CH] !Additional species for NOx C2O ! [C]=C=O !HOCO ! O=[C]O !TK only one reaction !HOCHO ! O=CO !TK only one reaction !? OCHCHO ! O=CC=O !TK no consumption path END THERMO ALL 200.00 1000.00 6000.00 N2 N 2 G 200.00 6000.00 1000.00 1! REF ELEMENT RUS 78 2.95254070E+00 1.39688380E-03-4.92625770E-07 7.86000910E-11-4.60749780E-15 2 -9.23937530E+02 5.87182210E+00 3.53096280E+00-1.23659500E-04-5.02993390E-07 3 2.43527680E-09-1.40879540E-12-1.04696370E+03 2.96743910E+00 4 AR AR 1 G 200.00 6000.00 1000.00 1 ! REF ELEMENT L 6/88 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -7.45375000E+02 4.37967490E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-7.45375000E+02 4.37967490E+00 4 HE HE 1 G 300.00 5000.00 1000.00 1 ! 120186 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -7.45375000E+02 9.15348900E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-7.45375000E+02 9.15348800E-01 4 O O 1 G 200.00 3500.00 1000.00 1 ! L 1/90 2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2 2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3 -6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 4 H H 1 G 200.00 6000.00 1000.00 1 ! L 6/94 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 2.54736600E+04-4.46682850E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 2.54736600E+04-4.46682850E-01 4 OH H 1O 1 G 200.00 6000.00 1000.00 1! HYDROXYL RADI IU3/03 2.83853033E+00 1.10741289E-03-2.94000209E-07 4.20698729E-11-2.42289890E-15 2 3.69780808E+03 5.84494652E+00 3.99198424E+00-2.40106655E-03 4.61664033E-06 3 -3.87916306E-09 1.36319502E-12 3.36889836E+03-1.03998477E-01 4 O2 O 2 G 200.00 6000.00 1000.00 1 3.66096083E+00 6.56365523E-04-1.41149485E-07 2.05797658E-11-1.29913248E-15 2 -1.21597725E+03 3.41536184E+00 3.78245636E+00-2.99673415E-03 9.84730200E-06 3 -9.68129508E-09 3.24372836E-12-1.06394356E+03 3.65767573E+00 4 H2 H 2 G 300.00 5000.00 1000.00 1 ! from POLIMI_TOT1212 2.99142220E+00 7.00064410E-04-5.63382800E-08-9.23157820E-12 1.58275200E-15 2 -8.35033546E+02-1.35510641E+00 3.29812400E+00 8.24944120E-04-8.14301470E-07 3 -9.47543430E-11 4.13487200E-13-1.01252100E+03-3.29409400E+00 4 H2O H 2O 1 G 200.00 6000.00 1000.00 1 ! L 5/89 2.67703890E+00 2.97318160E-03-7.73768890E-07 9.44335140E-11-4.26899910E-15 2 -2.98858940E+04 6.88255000E+00 4.19863520E+00-2.03640170E-03 6.52034160E-06 3 -5.48792690E-09 1.77196800E-12-3.02937260E+04-8.49009010E-01 4 HO2 H 1O 2 G 200.00 5000.00 1000.00 1 ! T 1/09 4.17228741E+00 1.88117627E-03-3.46277286E-07 1.94657549E-11 1.76256905E-16 2 3.10206839E+01 2.95767672E+00 4.30179807E+00-4.74912097E-03 2.11582905E-05 3 -2.42763914E-08 9.29225225E-12 2.64018485E+02 3.71666220E+00 4 H2O2 H 2O 2 G 200.00 6000.00 1000.00 1 ! T 8/03 4.57977305E+00 4.05326003E-03-1.29844730E-06 1.98211400E-10-1.13968792E-14 2 -1.80071775E+04 6.64970694E-01 4.31515149E+00-8.47390622E-04 1.76404323E-05 3 -2.26762944E-08 9.08950158E-12-1.77067437E+04 3.27373319E+00 4 OH* H 1O 1 G 300.00 5000.00 1000.00 1 ! 121286 2.88273000E+00 1.01397430E-03-2.27687700E-07 2.17468300E-11-5.12630500E-16 2 5.02650000E+04 5.59571200E+00 3.63726600E+00 1.85091000E-04-1.67616460E-06 3 2.38720200E-09-8.43144200E-13 5.00213000E+04 1.35886050E+00 4 CH* C 1H 1 G 200.00 3500.00 1000.00 1 ! TPIS79 2.78220752E+00 1.47246754E-03-4.63436227E-07 7.32736021E-11-4.19705404E-15 2 1.04547060E+05 5.17421018E+00 3.47250101E+00 4.26443626E-04-1.95181794E-06 3 3.51755043E-09-1.60436174E-12 1.04334869E+05 1.44799533E+00 4 C C 1 G 300.00 5000.00 1000.00 1 2.49266888E+00 4.79889284E-05-7.24335020E-08 3.74291029E-11-4.87277893E-15 2 8.54512953E+04 4.80150373E+00 2.55423955E+00-3.21537724E-04 7.33792245E-07 3 -7.32234889E-10 2.66521446E-13 8.54438832E+04 4.53130848E+00 4 CO C 1O 1 G 200.00 6000.00 1000.00 1 ! RUS 79 3.04848590E+00 1.35172810E-03-4.85794050E-07 7.88536440E-11-4.69807460E-15 2 -1.42661170E+04 6.01709770E+00 3.57953350E+00-6.10353690E-04 1.01681430E-06 3 9.07005860E-10-9.04424490E-13-1.43440860E+04 3.50840930E+00 4 CO2 C 1O 2 G 200.00 6000.00 1000.00 1 ! L 7/88 4.63651110E+00 2.74145690E-03-9.95897590E-07 1.60386660E-10-9.16198570E-15 2 -4.90249040E+04-1.93489550E+00 2.35681300E+00 8.98412990E-03-7.12206320E-06 3 2.45730080E-09-1.42885480E-13-4.83719710E+04 9.90090350E+00 4 CH C 1H 1 G 200.00 6000.00 1000.00 1 ! RUS 79 2.52090620E+00 1.76537260E-03-4.61475810E-07 5.92885670E-11-3.34732090E-15 2 7.11340820E+04 7.40532230E+00 3.48981660E+00 3.23835540E-04-1.68899060E-06 3 3.16217330E-09-1.40609070E-12 7.07999390E+04 2.08401110E+00 4 HCO C 1H 1O 1 G 200.00 6000.00 1000.00 1 ! T 5/03 3.92001542E+00 2.52279324E-03-6.71004164E-07 1.05615948E-10-7.43798261E-15 2 3.65342928E+03 3.58077056E+00 4.23754610E+00-3.32075257E-03 1.40030264E-05 3 -1.34239995E-08 4.37416208E-12 3.87241185E+03 3.30834869E+00 4 CH2 C 1H 2 G 200.00 6000.00 1000.00 1 ! TRIPLET RUS 79 2.53871220E+00 3.82254910E-03-1.28613040E-06 1.98003080E-10-1.14657430E-14 2 4.61292530E+04 8.10546480E+00 4.17936550E+00-2.21785530E-03 7.96536020E-06 3 -6.91273390E-09 2.24753180E-12 4.57508570E+04-7.61137030E-03 4 CH2(S) C 1H 2 G 200.00 3500.00 1000.00 1 ! L S/93 2.29203842E+00 4.65588637E-03-2.01191947E-06 4.17906000E-10-3.39716365E-14 2 5.09259997E+04 8.62650169E+00 4.19860411E+00-2.36661419E-03 8.23296220E-06 3 -6.68815981E-09 1.94314737E-12 5.04968163E+04-7.69118967E-01 4 CH3 C 1H 3 G 200.00 6000.00 1000.00 1 ! IU0702 2.97812060E+00 5.79785200E-03-1.97558000E-06 3.07297900E-10-1.79174160E-14 2 1.65095130E+04 4.72247990E+00 3.65717970E+00 2.12659790E-03 5.45838830E-06 3 -6.61810030E-09 2.46570740E-12 1.64227160E+04 1.67353540E+00 4 CH4 C 1H 4 G 200.00 6000.00 1000.00 1! also same in Metcalfe2013 ANHARMONIC L 8/88 1.63542560E+00 1.00844310E-02-3.36923690E-06 5.34972800E-10-3.15528170E-14 2 -1.00056030E+04 9.99369530E+00 5.14987920E+00-1.36710080E-02 4.91801300E-05 3 -4.84744030E-08 1.66694410E-11-1.02466480E+04-4.64132440E+00 4 CH2O C 1H 2O 1 G 200.00 6000.00 1000.00 1 ! L 8/88 3.16948070E+00 6.19327420E-03-2.25059810E-06 3.65982450E-10-2.20154100E-14 2 -1.44784250E+04 6.04235330E+00 4.79370360E+00-9.90815180E-03 3.73214590E-05 3 -3.79279020E-08 1.31770150E-11-1.43089550E+04 6.02887020E-01 4 CH3O C 1H 3O 1 G 200.00 6000.00 1000.00 1 ! L 8/88 4.26533080E+00 7.85764060E-03-2.84104380E-06 4.60451900E-10-2.76319060E-14 2 5.93510660E+01 3.93099470E-01 3.26523370E+00 3.30316650E-03 1.70488010E-05 3 -2.27096300E-08 8.80717680E-12 7.32295800E+02 7.42573570E+00 4 CH2OH C 1H 3O 1 G 200.00 6000.00 1000.00 1 ! T 9/92 4.67767330E+00 6.56087720E-03-2.26368640E-06 3.55304690E-10-2.08429590E-14 2 -2.89280480E+03 4.80418790E-01 3.86440270E+00 5.59131610E-03 5.95146350E-06 3 -1.04771760E-08 4.37931990E-12-2.50504930E+03 5.47106520E+00 4 CH3OH C 1H 4O 1 G 200.00 6000.00 1000.00 1 ! L 8/88 3.60125930E+00 1.02432230E-02-3.59992170E-06 5.72519510E-10-3.39127190E-14 2 -2.59971550E+04 4.70560250E+00 5.71539480E+00-1.52309200E-02 6.52441820E-05 3 -7.10808730E-08 2.61353830E-11-2.56427650E+04-1.50409700E+00 4 CH3O2 C 1H 3O 2 G 300.00 5000.00 1000.00 1 ! Metcalfe2013 4.80390863E+00 9.95844638E-03-3.85301026E-06 6.84740497E-10-4.58402955E-14 2 -7.47135460E+02 1.45281400E+00 3.62497097E+00 3.59397933E-03 2.26538097E-05 3 -2.95391947E-08 1.11977570E-11 7.93040410E+01 9.96382194E+00 4 CH3O2H C 1H 4O 2 G 200.00 6000.00 1000.00 1 ! Metcalfe2013 A 7/05 7.76538058E+00 8.61499712E-03-2.98006935E-06 4.68638071E-10-2.75339255E-14 2 -1.82979984E+04-1.43992663E+01 2.90540897E+00 1.74994735E-02 5.28243630E-06 3 -2.52827275E-08 1.34368212E-11-1.68894632E+04 1.13741987E+01 4 C2 C 2 G 300.00 5000.00 1000.00 1! from Marinov/Pitz n-C4 mechanism 121286 4.13597900E+00 6.53161800E-05 1.83709900E-07-5.29508500E-11 4.71213700E-15 2 9.96727200E+04 7.47292300E-01 6.99604500E+00-7.40060200E-03 3.23470400E-06 3 4.80253500E-09-3.29591800E-12 9.89748700E+04-1.38622700E+01 4 C2H C 2H 1 G 200.00 6000.00 1000.00 1 ! T04/93 3.66460600E+00 3.82186940E-03-1.36507430E-06 2.13248280E-10-1.23094300E-14 2 6.45970550E+04 3.91349730E+00 2.90180200E+00 1.32859820E-02-2.80508860E-05 3 2.89301840E-08-1.07447420E-11 6.44903260E+04 6.17235060E+00 4 C2H2 C 2H 2 G 200.00 6000.00 1000.00 1 ! L 8/88 4.65870470E+00 4.88409490E-03-1.60835630E-06 2.46987870E-10-1.38615050E-14 2 2.56632180E+04-3.99790740E+00 8.08691080E-01 2.33613950E-02-3.55166360E-05 3 2.80145660E-08-8.50044590E-12 2.63327640E+04 1.39396710E+01 4 H2CC C 2H 2 G 200.00 6000.00 1000.00 1 ! L12/89 4.27803400E+00 4.75628040E-03-1.63010090E-06 2.54628060E-10-1.48863790E-14 2 4.83166880E+04 6.40237010E-01 3.28154830E+00 6.97647910E-03-2.38552440E-06 3 -1.21044320E-09 9.81895450E-13 4.86217940E+04 5.92039100E+00 4 C2H3 C 2H 3 G 200.00 6000.00 1000.00 1 ! T06/93 4.70253100E+00 7.26422830E-03-2.58019920E-06 4.13199440E-10-2.45914920E-14 2 3.40296750E+04-1.42937140E+00 3.00196020E+00 3.03043540E-03 2.44443150E-05 3 -3.58102420E-08 1.51087000E-11 3.48681730E+04 9.33044950E+00 4 C2H4 C 2H 4 G 300.00 5000.00 1000.00 1 ! ETHYLENE L 4/85 4.39854530E+00 9.62286070E-03-3.16637760E-06 4.57476280E-10-2.36594060E-14 2 4.11532030E+03-2.46274380E+00 1.21766000E+00 1.30026750E-02 3.50374470E-06 3 -1.11555140E-08 4.72032220E-12 5.33738280E+03 1.54801690E+01 4 C2H5 C 2H 5 G 200.00 6000.00 1000.00 1 ! T12/91 4.28788140E+00 1.24338930E-02-4.41391190E-06 7.06541020E-10-4.20351360E-14 2 1.20564550E+04 8.46025830E-01 4.30585800E+00-4.18336380E-03 4.97072700E-05 3 -5.99058740E-08 2.30484780E-11 1.28417140E+04 4.71002360E+00 4 C2H6 C 2H 6 G 300.00 5000.00 1000.00 1 ! ETHANE L 5/84 4.70288470E+00 1.40426350E-02-4.64693770E-06 6.74737380E-10-3.50893120E-14 2 -1.26719880E+04-4.54339500E+00 1.53952600E+00 1.50408410E-02 6.68471150E-06 3 -1.33829480E-08 4.85613980E-12-1.12487660E+04 1.41073750E+01 4 HCCO C 2H 1O 1 G 200.00 6000.00 1000.00 1 ! T 6/94 5.84690060E+00 3.64059600E-03-1.29590070E-06 2.07969190E-10-1.24000220E-14 2 1.92484960E+04-5.29165330E+00 2.33501180E+00 1.70100830E-02-2.20188670E-05 3 1.54064470E-08-4.34550970E-12 2.00502990E+04 1.19767290E+01 4 CH2CO C 2H 2O 1 G 200.00 6000.00 1000.00 1 ! KETENE T 6/94 5.75779010E+00 6.34965070E-03-2.25844070E-06 3.62084620E-10-2.15690300E-14 2 -7.97861130E+03-6.10640370E+00 2.14011650E+00 1.80883680E-02-1.73242160E-05 3 9.27674770E-09-1.99150110E-12-7.04305090E+03 1.21986990E+01 4 CH2HCO C 2H 3O 1 G 300.00 5000.00 1000.00 1 ! Jetsurf D05/83 5.97566990E+00 8.13059140E-03-2.74362450E-06 4.07030410E-10-2.17601710E-14 2 -9.69500000E+02-5.03208790E+00 3.40906240E+00 1.07385740E-02 1.89149250E-06 3 -7.15858310E-09 2.86738510E-12 6.20000000E+01 9.57145350E+00 4 CH3CO C 2H 3O 1 G 200.00 6000.00 1000.00 1 ! T 9/92 5.94477310E+00 7.86672050E-03-2.88658820E-06 4.72708750E-10-2.85998610E-14 2 -3.78730750E+03-5.01367510E+00 4.16342570E+00-2.32616100E-04 3.42678200E-05 3 -4.41052270E-08 1.72756120E-11-2.65745290E+03 7.34682800E+00 4 CH3CHO C 2H 4O 1 G 200.00 6000.00 1000.00 1 ! L 8/88 5.40411080E+00 1.17230590E-02-4.22631370E-06 6.83724510E-10-4.09848630E-14 2 -2.25931220E+04-3.48079170E+00 4.72945950E+00-3.19328580E-03 4.75349210E-05 3 -5.74586110E-08 2.19311120E-11-2.15728780E+04 4.10301590E+00 4 ! C2H5O C 2H 5O 1 G 300.00 5000.00 1000.00 1 ! T11/82 ! 6.01143460E+00 1.21652190E-02-4.04496040E-06 5.90765880E-10-3.09695950E-14 2 ! -4.93669920E+03-6.79017980E+00 1.73025040E+00 1.69084890E-02 3.99962210E-06 3 ! -1.37111800E-08 5.76436030E-12-3.29224830E+03 1.73361150E+01 4 CH2CH2OH C 2H 5O 1 G 300.00 5000.00 1391.00 1 7.52244726E+00 1.10492715E-02-3.72576465E-06 5.72827397E-10-3.30061759E-14 2 -7.29337464E+03-1.24960750E+01 1.17714711E+00 2.48115685E-02-1.50299503E-05 3 4.79006785E-09-6.40994211E-13-4.95369043E+03 2.20081586E+01 4 CH3CH2O C 2H 5O 1 G 300.00 5000.00 1405.00 1 ! MAR96 8.31182392E+00 1.03426319E-02-3.39186089E-06 5.12212617E-10-2.91601713E-14 2 -6.13097954E+03-2.13985581E+01-2.71296378E-01 2.98839812E-02-1.97090548E-05 3 6.37339893E-09-7.77965054E-13-3.16397196E+03 2.47706003E+01 4 CH3CHOH C 2H 5O 1 G 300.00 5000.00 1553.00 1 7.26570301E+00 1.09588926E-02-3.63662803E-06 5.53659830E-10-3.17012322E-14 2 -8.64371441E+03-1.06822851E+01 1.83974631E+00 1.87789371E-02-4.60544253E-06 3 -2.13116990E-09 9.43772653E-13-6.29595195E+03 2.01446141E+01 4 C2H5OH C 2H 6O 1 G 200.00 6000.00 1000.00 1 ! L 8/88 6.56243650E+00 1.52042220E-02-5.38967950E-06 8.62250110E-10-5.12897870E-14 2 -3.15256210E+04-9.47302020E+00 4.85869570E+00-3.74017260E-03 6.95553780E-05 3 -8.86547960E-08 3.51688350E-11-2.99961320E+04 4.80185450E+00 4 C3H2 C 3H 2 G 200.00 6000.00 1000.00 1 ! Jetsurf2 T12/00 7.34812070E+00 4.44764040E-03-1.26103320E-06 7.81318140E-11 1.32162980E-14 2 6.25516560E+04-9.10402110E+00 4.50947760E+00 1.74386050E-02-2.45163210E-05 3 1.89939670E-08-5.79965200E-12 6.30801910E+04 4.28924610E+00 4 C3H3 C 3H 3 G 200.00 6000.00 1000.00 1 7.14221880E+00 7.61902005E-03-2.67459950E-06 4.24914801E-10-2.51475415E-14 2 3.80693414E+04-1.25848435E+01 1.35110927E+00 3.27411223E-02-4.73827135E-05 3 3.76309808E-08-1.18540923E-11 3.92663770E+04 1.52058924E+01 4 A-C3H4 C 3H 4 G 300.00 3000.00 1000.00 1 ! G3B3 Pitsch2014 2.56128757E+00 1.95080128E-02-1.04061366E-05 2.70165173E-09-2.75074329E-13 2 2.13894289E+04 9.20550397E+00 3.68928265E-01 2.89351397E-02-2.44386408E-05 3 1.12547166E-08-2.03040262E-12 2.17585256E+04 1.95267211E+01 4 P-C3H4 C 3H 4 G 300.00 3000.00 1000.00 1 ! G3B3 Pitsch2014 2.81460543E+00 1.85524496E-02-9.55026768E-06 2.39951370E-09-2.37485257E-13 2 2.07010771E+04 8.60604972E+00 1.46175323E+00 2.46026602E-02-1.90219395E-05 3 8.60363422E-09-1.66729240E-12 2.09209793E+04 1.49262585E+01 4 C2H3CHO C 3H 4O 1 G 300.00 5000.00 1000.00 1 ! 000000 Pitsch2014 5.56154592E+00 1.79295837E-02-8.03464758E-06 1.32295375E-09 0.00000000E+00 2 -1.29035886E+04-3.47372739E+00 2.92355162E-01 3.54321417E-02-2.94936324E-05 3 1.28100124E-08-2.26144108E-12-1.16521584E+04 2.28878280E+01 4 C3H5O C 3H 5O 1 G 300.00 5000.00 1000.00 1 ! 000000 Pitsch2014 3.39074577E+00 2.41301620E-02-1.13650894E-05 1.97900938E-09 0.00000000E+00 2 9.00757452E+03 1.03459501E+01 1.19822582E+00 3.05579837E-02-1.80630276E-05 3 4.86150033E-09-4.19854562E-13 9.58217784E+03 2.15566221E+01 4 A-C3H5 C 3H 5 G 300.00 3000.00 1000.00 1 ! G3B3 Pitsch2014 2.28794927E+00 2.36401575E-02-1.27891450E-05 3.36838540E-09-3.47449449E-13 2 1.83033514E+04 1.14063418E+01-1.03516444E+00 3.75043366E-02-3.26381242E-05 3 1.47662613E-08-2.43741154E-12 1.88792254E+04 2.71451071E+01 4 S-C3H5 C 3H 5 G 300.00 3000.00 1000.00 1 ! G3B3 Pitsch2014 2.02509360E+00 2.35513249E-02-1.28254556E-05 3.39579222E-09-3.51794724E-13 2 3.11812042E+04 1.46653302E+01 3.13106581E-01 3.18769663E-02-2.53420013E-05 3 1.02999073E-08-1.35301854E-12 3.13767683E+04 2.23728832E+01 4 T-C3H5 C 3H 5 G 300.00 3000.00 1000.00 1 ! G3B3 Pitsch2014 3.15893724E+00 2.04649335E-02-1.00947812E-05 2.41157382E-09-2.26535162E-13 2 2.87351148E+04 8.93041515E+00 8.80980628E-01 2.96361924E-02-2.52725602E-05 3 1.43651816E-08-3.89566621E-12 2.92321259E+04 2.00163594E+01 4 C3H6 C 3H 6 G 300.00 5000.00 1000.00 1 ! PROPYLENE L 4/85 6.72139740E+00 1.49317570E-02-4.96523530E-06 7.25107530E-10-3.80014760E-14 2 -9.24531490E+02-1.21556170E+01 1.45751570E+00 2.11422630E-02 4.04680120E-06 3 -1.63190030E-08 7.04751530E-12 1.07402080E+03 1.73994600E+01 4 nC3H7 C 3H 7 G 300.00 5000.00 1000.00 1 ! N-L 9/84 7.70269870E+00 1.60442030E-02-5.28332200E-06 7.62985900E-10-3.93922840E-14 2 8.29843360E+03-1.54801800E+01 1.05155180E+00 2.59919800E-02 2.38005400E-06 3 -1.96095690E-08 9.37324700E-12 1.06318630E+04 2.11225590E+01 4 iC3H7 C 3H 7 G 300.00 5000.00 1000.00 1 ! I-L 9/84 6.52946380E+00 1.71932880E-02-5.71532200E-06 8.34080800E-10-4.36635320E-14 2 7.71791020E+03-9.13990210E+00 1.44615840E+00 2.09889750E-02 7.71726720E-06 3 -1.84813910E-08 7.12690240E-12 9.82060940E+03 2.01082000E+01 4 C3H8 C 3H 8 G 300.00 5000.00 1000.00 1 ! PROPANE L 4/85 7.53413680E+00 1.88722390E-02-6.27184910E-06 9.14756490E-10-4.78380690E-14 2 -1.64675160E+04-1.78923490E+01 9.33553810E-01 2.64245790E-02 6.10597270E-06 3 -2.19774990E-08 9.51492530E-12-1.39585200E+04 1.92016910E+01 4 C4H2 C 4H 2 G 300.00 3000.00 1000.00 1! Wang2013, USCII, Aramco2 D11/99 9.15763280E+00 5.54305180E-03-1.35916040E-06 1.87800750E-11 2.31895360E-14 2 5.25880390E+04-2.37114600E+01 1.05439780E+00 4.16269600E-02-6.58717840E-05 3 5.32570750E-08-1.66831620E-11 5.41852110E+04 1.48665910E+01 4 iC4H3 C 4H 3 G 298.15 6000.00 1000.00 1 8.47620790E+00 8.87823270E-03-3.03284120E-06 4.73583020E-10-2.77166270E-14 2 5.47565400E+04-1.71705510E+01 2.41732470E+00 2.41047820E-02-1.28134700E-05 3 -2.86062370E-09 3.91945270E-12 5.65064760E+04 1.44711070E+01 4 C4H4 C 4H 4 G 200.00 6000.00 1000.00 1 ! 1-BUTEN-3YN L 9/89 8.29481040E+00 1.19943810E-02-4.26240750E-06 6.83069780E-10-4.06806310E-14 2 3.35508660E+04-1.84268260E+01 1.40490830E+00 2.95310730E-02-1.55963020E-05 3 -3.21420020E-09 4.54369370E-12 3.55078300E+04 1.74501830E+01 4 C4H5 C 4H 5 G 300.00 3500.00 1800.00 1 ! POLIMI 1.90192654E+01-1.91794385E-03 4.88814513E-06-1.91833948E-09 2.24139237E-13 2 3.48592740E+04-7.70423351E+01-2.01742307E-01 4.07954066E-02-3.07063136E-05 3 1.12647934E-08-1.60685144E-12 4.17788367E+04 2.69857683E+01 4 iC4H5 C 4H 5 G 200.00 6000.00 1000.00 1 ! Schenk2013 8.58761100E+00 1.42683804E-02-5.04812095E-06 8.06555355E-10-4.79335634E-14 2 3.40836919E+04-1.96196761E+01 2.00881066E+00 2.50340684E-02 4.47930427E-06 3 -2.63989791E-08 1.34432880E-11 3.62069792E+04 1.59913722E+01 4 C4H6 C 4H 6 G 200.00 6000.00 1000.00 1 ! 1,3-BUTADIEN 7.62637466E+00 1.72523403E-02-6.09184911E-06 9.70800102E-10-5.76169721E-14 2 9.55306395E+03-1.48325259E+01 4.10599669E+00 5.05575563E-03 5.83885454E-05 3 -8.05950198E-08 3.27447711E-11 1.15092468E+04 8.42978067E+00 4 nC4H7 C 4H 7 G 200.00 6000.00 1000.00 1 ! 3-buten-1-ylT05/04 8.49073768E+00 1.91056974E-02-6.74370664E-06 1.07343267E-09-6.36251837E-14 2 2.04659294E+04-1.74555814E+01 5.07355313E+00 5.27619329E-03 6.23441322E-05 3 -8.54203458E-08 3.45890031E-11 2.24615054E+04 5.60318035E+00 4 iC4H7 C 4H 7 G 200.00 6000.00 1000.00 1 ! 2-me-allyl T05/04 8.34970451E+00 1.92508033E-02-6.81360221E-06 1.08484853E-09-6.42422082E-14 2 1.24406647E+04-1.87060633E+01 2.38739541E+00 2.06784631E-02 2.89299685E-05 3 -5.37553477E-08 2.35670326E-11 1.47584145E+04 1.55529104E+01 4 C4H8-1 C 4H 8 G 300.00 5000.00 1000.00 1 ! T 6/83 2.05358410E+00 3.43505070E-02-1.58831970E-05 3.30896620E-09-2.53610450E-13 2 -2.13972310E+03 1.55432010E+01 1.18113800E+00 3.08533800E-02 5.08652470E-06 3 -2.46548880E-08 1.11101930E-11-1.79040040E+03 2.10624690E+01 4 C4H8-2 C 4H 8 G 300.00 5000.00 1000.00 1 ! T 6/83 8.27976760E-01 3.58645390E-02-1.66344980E-05 3.47327590E-09-2.66573980E-13 2 -3.05210330E+03 2.13425450E+01 1.25942520E+00 2.78084240E-02 8.70139320E-06 3 -2.44022050E-08 9.89777100E-12-2.96477420E+03 2.05011290E+01 4 iC4H8 C 4H 8 G 200.00 6000.00 1000.00 1 ! Isobuten T05/09 8.94232121E+00 2.12900129E-02-7.61851464E-06 1.22641473E-09-7.32634442E-14 2 -6.67292929E+03-2.46775148E+01 3.30612340E+00 1.33377057E-02 5.65726066E-05 3 -8.46898088E-08 3.52403438E-11-4.04128388E+03 9.92304633E+00 4 pC4H9 C 4H 9 G 200.00 6000.00 1000.00 1 ! P10/84 9.18975615E+00 2.36322267E-02-8.64270985E-06 1.42770515E-09-8.70203716E-14 2 3.37702909E+03-2.15600560E+01 5.82430540E+00 5.50309080E-03 7.49300330E-05 3 -1.02085943E-07 4.13484714E-11 5.54078049E+03 2.17609509E+00 4 sC4H9 C 4H 9 G 200.00 6000.00 1000.00 1 ! T07/95 8.80572650E+00 2.36303810E-02-8.45647370E-06 1.36125840E-09-8.13132320E-14 2 3.79411690E+03-1.99967700E+01 4.64570420E+00 7.93132140E-03 7.00270130E-05 3 -9.59733490E-08 3.86288900E-11 6.23411810E+03 7.96428080E+00 4 tC4H9 C 4H 9 G 300.00 5000.00 1381.00 1 ! 9/19/91 THERM 9.94382112E+00 2.16693078E-02-7.47001405E-06 1.16578454E-09-6.78791834E-14 2 -4.06100251E+02-2.98153785E+01-2.73729204E+00 4.55390345E-02-2.26390939E-05 3 4.56951052E-09-1.55321795E-13 4.65498223E+03 4.04683378E+01 4 iC4H9 C 4H 9 G 300.00 5000.00 1393.00 1 ! 9/19/91 THERM 1.22753162E+01 1.95174006E-02-6.68773001E-06 1.03935193E-09-6.03374502E-14 2 1.69244882E+03-4.08932742E+01-1.00837472E+00 5.01087003E-02-3.41941210E-05 3 1.26025783E-08-1.97552053E-12 6.42407431E+03 3.07281021E+01 4 N-C4H10 C 4H 10 G 300.00 5000.00 1000.00 1 ! N-L 4/85 1.05250020E+01 2.35908740E-02-7.85389060E-06 1.14561140E-09-5.99309560E-14 2 -2.04951370E+04-3.21920170E+01 1.57641510E+00 3.45897230E-02 6.97016090E-06 3 -2.81636370E-08 1.23751170E-11-1.71470040E+04 1.78727420E+01 4 nC4H9OH C 4H 10O 1 G 300.00 5000.00 995.00 1 ! RMG 1.08812781E+01 2.80003033E-02-1.14954988E-05 1.93299223E-09-1.17933485E-13 2 -3.87653483E+04-2.92243325E+01 3.70583199E+00 2.35895864E-02 4.52852882E-05 3 -6.96971195E-08 2.63175583E-11-3.56910432E+04 1.36300474E+01 4 nC4H9O-2 C 4H 9O 1 G 300.00 5000.00 995.00 1 ! RMG 8.23855797E+00 2.85144390E-02-1.18023623E-05 2.00078861E-09-1.22852800E-13 2 -1.42562078E+04-1.07703272E+01 4.00331953E+00 2.34902912E-02 2.90104275E-05 3 -4.76130335E-08 1.79375685E-11-1.23217874E+04 1.51262518E+01 4 nC4H9O-4 C 4H 9O 1 G 300.00 5000.00 995.00 1 ! RMG 1.15947540E+01 2.44705227E-02-1.01512701E-05 1.71398112E-09-1.04819295E-13 2 -1.68795457E+04-3.14239392E+01 3.65742738E+00 3.03468822E-02 2.02314839E-05 3 -4.49332331E-08 1.82206113E-11-1.40112660E+04 1.33051478E+01 4 ! 12/22/ 8 THERM Black2010 C4H7OH1-4 nC4H7OH C 4H 8O 1 G 300.00 5000.00 1399.00 1 1.36751746E+01 1.79085154E-02-6.04472085E-06 9.30195942E-10-5.36379271E-14 2 -2.48675726E+04-4.43697900E+01-5.01376483E-01 5.12577299E-02-3.59905477E-05 3 1.31423364E-08-1.96122769E-12-1.99888259E+04 3.16483932E+01 4 ! DLR previous mech T 5/92 nC3H7CHO C 4H 8O 1 G 300.00 5000.00 1371.00 1 1.54227092E+01 1.70211052E-02-6.06347951E-06 9.67354762E-10-5.71992419E-14 2 -2.20194174E+04-6.13871862E+01-2.53690104E+00 5.43995707E-02-3.43390305E-05 3 1.01079922E-08-1.10262736E-12-1.52980680E+04 3.67400719E+01 4 nC3H7CO C 4H 7O 1 G 300.00 5000.00 1380.00 1 ! 9/27/95 therm 1.30026331E+01 1.63104877E-02-5.57642899E-06 8.65670629E-10-5.02255667E-14 2 -1.25523385E+04-4.02608515E+01 2.67256826E+00 3.71198825E-02-2.06862859E-05 3 5.48873888E-09-5.35864183E-13-8.58050888E+03 1.64848950E+01 4 C3H6CHO C 4H 7O 1 G 300.00 5000.00 1682.00 1 ! 11/15/95 therm 1.11942816E+01 1.81806772E-02-6.35916662E-06 1.00727333E-09-5.93943618E-14 2 -6.86826460E+03-2.80298956E+01 2.95067531E+00 3.34223079E-02-1.45356815E-05 3 1.67282048E-09 2.62011555E-13-3.79034324E+03 1.74324072E+01 4 C2H5CHCO C 4H 6O 1 G 300.00 5000.00 1400.00 1 ! 9/27/95 therm 1.34100537E+01 1.38766678E-02-4.74130143E-06 7.35504188E-10-4.26457752E-14 2 -1.83790837E+04-4.45295352E+01 2.76600655E-01 4.82966593E-02-4.02376928E-05 3 1.76564254E-08-3.14365357E-12-1.41717351E+04 2.47118671E+01 4 C3H6OH C 3H 7O 1 G 300.00 5000.00 1674.00 1! Veloo2010 1/ 7/98 therm 9.31287816E+00 1.67579212E-02-5.75555480E-06 9.00584362E-10-5.26566836E-14 2 -1.20169635E+04-1.95011064E+01 1.20494302E+00 3.30857885E-02-1.63893637E-05 3 3.18103918E-09-6.84229288E-14-9.12961720E+03 2.47155202E+01 4 CH2CHOH C 2H 4O 1 G 300.00 5000.00 1409.00 1! Veloo2010 2/22/ 7 therm 8.32837501E+00 7.52393290E-03-2.18650125E-06 3.04234678E-10-1.64342083E-14 2 -1.85039256E+04-1.96897779E+01 6.32320187E-02 3.06108962E-02-2.69388682E-05 3 1.22831859E-08-2.20661167E-12-1.60665021E+04 2.32670734E+01 4 DME C 2H 6O 1 G 300.00 5000.00 1367.00 1! 1/20/11 Sun2017, CH3OCH3 7.36358679E+00 1.38910153E-02-4.74083257E-06 7.34874498E-10-4.25867578E-14 2 -2.61148074E+04-1.61332876E+01 2.41860337E+00 1.87279640E-02-1.40894592E-06 3 -4.28367822E-09 1.36818123E-12-2.36771735E+04 1.28877967E+01 4 DME*-1 C 2H 5O 1 G 300.00 5000.00 1389.00 1 ! 1/20/11, CH3OCH2 6.73134670E+00 1.18022530E-02-4.00104434E-06 6.17227325E-10-3.56435023E-14 2 -3.34933412E+03-9.40782513E+00 2.19172957E+00 1.90390966E-02-6.81450700E-06 3 8.63577609E-11 3.23902492E-13-1.38948253E+03 1.62440756E+01 4 HOCH2O C 1H 3O 2 G 300.00 5000.00 1452.00 1 ! 2/16/99 THERM 6.39521515E+00 7.43673043E-03-2.50422354E-06 3.84879712E-10-2.21778689E-14 2 -2.41108840E+04-6.63865583E+00 4.11183145E+00 7.53850697E-03 3.77337370E-06 3 -5.38746005E-09 1.45615887E-12-2.28023001E+04 7.46807254E+00 4 HOCHO C 1H 2O 2 G 200.00 6000.00 1000.00 1 ! L 8/88 4.61383160E+00 6.44963640E-03-2.29082510E-06 3.67160470E-10-2.18736750E-14 2 -4.75148500E+04 8.47883830E-01 3.89836160E+00-3.55877950E-03 3.55205380E-05 3 -4.38499590E-08 1.71077690E-11-4.67706090E+04 7.34953970E+00 4 OCHO C 1H 1O 2 G 200.00 6000.00 1000.00 1 ! ATCT/A 4.14394211E+00 5.59738818E-03-1.99794019E-06 3.16179193E-10-1.85614483E-14 2 -1.72459887E+04 5.07778617E+00 4.68825921E+00-4.14871834E-03 2.55066010E-05 3 -2.84473900E-08 1.04422559E-11-1.69867041E+04 4.28426480E+00 4 OME1 C 3H 8O 2 G 300.00 5000.00 1365.00 1 ! Sun2017 CH3OCH2OCH3 1.35991139E+01 1.80891949E-02-6.23364589E-06 9.73398335E-10-5.67243163E-14 2 -4.85838330E+04-4.64253041E+01 2.82527082E+00 3.61559755E-02-1.47001393E-05 3 9.51754066E-10 5.02950559E-13-4.40428050E+04 1.41090380E+01 4 OME1*-1 C 3H 7O 2 G 300.00 5000.00 1376.00 1! 4/20/99 THRM, CH3OCH2OCH2 1.30213114E+01 1.57027693E-02-5.33435087E-06 8.24850196E-10-4.77364816E-14 2 -2.58553301E+04-3.98076996E+01 2.50632961E+00 3.70477213E-02-2.09000200E-05 3 5.56739215E-09-5.33071801E-13-2.18475964E+04 1.78649871E+01 4 OME1*-3 C 3H 7O 2 G 300.00 5000.00 1371.00 1! 4/20/99 THERM CH3CH3OCHO 1.30878806E+01 1.63429405E-02-5.70396639E-06 8.97632370E-10-5.25723988E-14 2 -2.59790179E+04-4.18294596E+01 3.75958253E+00 3.30040875E-02-1.57619092E-05 3 3.13573437E-09-1.59116258E-13-2.20822927E+04 1.03334097E+01 4 CH2OCHO C 2H 3O 2 G 300.00 5000.00 1442.00 1! 4/15/ 8 THERM CH2OCHO 1.00960096E+01 7.19887066E-03-2.59813465E-06 4.18110812E-10-2.48723387E-14 2 -2.36389018E+04-2.71144175E+01 2.31031671E+00 1.80474065E-02-2.71519637E-06 3 -4.60918579E-09 1.70037078E-12-2.02910878E+04 1.71549722E+01 4 CH3OCO C 2H 3O 2 G 200.00 6000.00 1000.00 1 ! T10/07, CH3OCO 7.00171955E+00 1.01977290E-02-3.65621800E-06 5.89475086E-10-3.52561321E-14 2 -2.26135780E+04-9.05267669E+00 4.75563598E+00 7.80915313E-03 1.62272935E-05 3 -2.41210787E-08 9.42644561E-12-2.15157456E+04 4.78096491E+00 4 CH3OCHO C 2H 4O 2 G 200.00 6000.00 1000.00 1 ! T 6/08, CH3OCHO 6.33360880E+00 1.34851485E-02-4.84305805E-06 7.81719241E-10-4.67917447E-14 2 -4.68316521E+04-6.91542601E+00 5.96757028E+00-9.38085425E-03 7.07648417E-05 3 -8.29932227E-08 3.13522917E-11-4.55713267E+04 7.50341113E-01 4 COCO* C 2H 5O 2 G 100.00 5000.00 1028.10 1! RMG, InChI=1S/C2H5O2/c1-4-2-3/h2H2,1H3 6.84078772E+00 1.65551160E-02-6.64491893E-06 1.24792296E-09-8.86346389E-14 2 -2.09665189E+04-7.59380487E+00 2.92892170E+00 1.76097244E-02 1.24836035E-05 3 -2.45575388E-08 9.44527101E-12-1.94135449E+04 1.50278849E+01 4 OCOCHO C 2H 2O 3 G 100.00 5000.00 1522.36 1! RMG, InChI=1S/C2H2O3/c3-1-5-2-4/h1-2H 9.19093116E+00 9.16679749E-03-4.37883879E-06 8.41788844E-10-5.82455876E-14 2 -6.05915718E+04-1.80350006E+01 2.83834341E+00 2.23427010E-02-1.38973463E-05 3 3.49321853E-09-2.44560205E-13-5.82500109E+04 1.66202854E+01 4 O*COCHO C 2H 3O 3 G 100.00 5000.00 1072.50 1! RMG, CurranPentane, InChI=1S/C2H3O3/c3-1-5-2-4/h1H,2H2 8.21476123E+00 1.43762110E-02-6.38099699E-06 1.25897435E-09-9.16618826E-14 2 -4.48745214E+04-1.38523843E+01 2.82136250E+00 1.96160561E-02 7.09518932E-06 3 -2.00499427E-08 7.88991431E-12-4.28621071E+04 1.65336191E+01 4 OME2 C 4H 10O 3 G 298.15 2500.00 1000.00 1 ! DMM2 He2018 1.48357440E+01 3.33677010E-02-1.59300630E-05 3.73329490E-09-3.49361500E-13 2 -6.77528390E+04-4.70695700E+01-1.35803510E+01 1.91813880E-01-3.38002650E-04 3 2.89194800E-07-9.38583020E-11-6.38660490E+04 8.00357710E+01 4 OME2*-1 C 4H 9O 3 G 298.15 2500.00 1000.00 1 ! DMM2A He2018 1.51225730E+01 3.01447000E-02-1.45930260E-05 3.47942570E-09-3.32176710E-13 2 -4.47254980E+04-4.56275770E+01-5.38035850E+00 1.45305100E-01-2.50580580E-04 3 2.14340970E-07-6.99379300E-11-4.19345990E+04 4.59501190E+01 4 OME2*-3 C 4H 9O 3 G 298.15 2500.00 1000.00 1 ! DMM2B He2018 1.25361100E+01 3.33013770E-02-1.63767440E-05 3.97713450E-09-3.87310700E-13 2 -4.38077080E+04-3.04797780E+01 2.49583580E+00 9.11464990E-02-1.36027310E-04 3 1.11034370E-07-3.56325480E-11-4.25217800E+04 1.39820150E+01 4 COCOCHO C 3H 6O 3 G 100.00 5000.00 956.76 1 ! RMG 1.67197627E+01 1.20753640E-02-3.55645047E-06 6.94982776E-10-5.68350506E-14 2 -6.98201125E+04-6.07286115E+01 1.77021624E+00 3.18774933E-02 3.23405246E-05 3 -7.09632964E-08 3.08557657E-11-6.50051976E+04 2.09465654E+01 4 C*OCOCHO C 3H 5O 3 G 100.00 5000.00 945.90 1 ! RMG 1.86777191E+01 6.29332383E-03-8.51565784E-07 1.81065121E-10-2.14342710E-14 2 -4.76331963E+04-6.96354448E+01 1.67595661E+00 3.32276716E-02 2.77376564E-05 3 -7.02219604E-08 3.18680161E-11-4.24053715E+04 2.20750355E+01 4 COC*OCHO C 3H 5O 3 G 100.00 5000.00 1350.92 1 ! RMG 8.79486866E+00 2.41126891E-02-1.12269628E-05 2.16257987E-09-1.51782904E-13 2 -4.41207070E+04-1.47891592E+01 2.08283145E+00 4.39865490E-02-3.32938646E-05 3 1.30523317E-08-2.16701870E-12-4.23072115E+04 1.96114646E+01 4 COCOC*O C 3H 5O 3 G 100.00 5000.00 947.03 1 ! RMG 1.70079912E+01 9.06464782E-03-2.18503189E-06 3.93740278E-10-3.27848007E-14 2 -4.58546265E+04-6.15685897E+01 1.56639171E+00 3.95760219E-02 4.46523047E-06 3 -4.29895108E-08 2.16363531E-11-4.13734049E+04 2.03055737E+01 4 COCOCO* C 3H 7O 3 G 100.00 5000.00 950.83 1! RMG, InChI=1S/C3H7O3/c1-5-3-6-2-4/h2-3H2,1H3 1.91172069E+01 1.10436499E-02-2.78356464E-06 5.24522353E-10-4.41751147E-14 2 -4.54155889E+04-7.27526875E+01 1.25887779E+00 4.28658019E-02 1.53319128E-05 3 -6.00771366E-08 2.84840451E-11-4.00619859E+04 2.27969592E+01 4 iOME2 C 4H 10O 3 G 100.00 5000.00 815.42 1! RMG COC(OC)OC -1.79254275E+00 6.02015628E-02-3.01841840E-05 5.88312819E-09-4.10860920E-13 2 -6.31579508E+04 4.40587155E+01 1.07543052E+00 7.75498099E-02-1.19890200E-04 3 1.26475017E-07-5.18698390E-11-6.46701363E+04 2.44031380E+01 4 iOME2*-1 C 4H 9O 3 G 100.00 5000.00 2903.67 1 ! RMG 6.27384394E+01-1.92560837E-02 4.51816787E-06-6.96645849E-10 4.78453138E-14 2 -8.28686566E+04-3.41656031E+02 4.07133596E+00 4.59563974E-02-2.11082339E-05 3 3.33614308E-09-1.40011309E-13-4.22199995E+04 1.52447379E+01 4 iOME2*-3 C 4H 9O 3 G 100.00 5000.00 2670.34 1 ! RMG 5.34021142E+01-9.23262144E-03 4.17676785E-07-1.75561790E-11 7.26841697E-15 2 -7.40369007E+04-2.86062132E+02 4.44139667E+00 4.23922045E-02-1.63833074E-05 3 1.13159255E-09 1.84790430E-13-4.01463084E+04 1.27312733E+01 4 OC(OCH3)2 C 3H 6O 3 G 100.00 5000.00 1105.85 1 ! RMG 9.85145736E+00 2.41936222E-02-1.05936952E-05 2.03934271E-09-1.45181846E-13 2 -7.36678424E+04-2.37474552E+01 2.04938812E+00 3.47072585E-02-8.36047344E-07 3 -1.83226957E-08 7.73145609E-12-7.08595250E+04 1.95734808E+01 4 O*C(OCH3)O C 2H 3O 3 G 100.00 5000.00 1087.93 1 ! RMG 7.67032678E+00 1.44539047E-02-6.30721906E-06 1.21808184E-09-8.71057407E-14 2 -4.54368879E+04-1.16212570E+01 2.81903387E+00 2.07218816E-02 1.00139782E-06 3 -1.30348693E-08 5.43422970E-12-4.36966781E+04 1.53387896E+01 4 O*CH(OCH3)2 C 3H 7O 3 G 100.00 5000.00 838.19 1 ! RMG -9.18250772E+00 6.18313429E-02-3.28099119E-05 6.46224204E-09-4.50657209E-13 2 -3.61050556E+04 8.45242268E+01 2.15065872E+00 6.05797878E-02-1.25118018E-04 3 1.55081239E-07-6.72075302E-11-3.98608201E+04 2.07777943E+01 4 OHCH(OCH3)2 C 3H 8O 3 G 100.00 5000.00 2687.51 1! COC(O)OC RMG 4.29435728E+01-5.57432646E-03-1.10740074E-07 4.95531873E-11 1.86413478E-15 2 -9.38798443E+04-2.23316714E+02 4.08811875E+00 3.64880875E-02-1.47861983E-05 3 1.50673449E-09 6.94037427E-14-6.73003220E+04 1.31461308E+01 4 OME3 C 5H 12O 4 G 100.00 5000.00 922.64 1 ! RMG 3.89450319E+01 2.29036138E-03 4.90980458E-06-1.05329338E-09 6.12802486E-14 2 -9.68431992E+04-1.77344876E+02-1.43852870E+00 8.34434984E-02 2.56746216E-05 3 -1.26393895E-07 6.39208602E-11-8.53935551E+04 3.58956774E+01 4 OME3*-1 C 5H 11O 4 G 300.00 5000.00 1368.00 1! 7/ 8/15 THERM Sun2017 2.30296087E+01 2.70927668E-02-9.52983020E-06 1.50750262E-09-8.86095368E-14 2 -6.63182188E+04-8.28378571E+01 6.26155307E+00 5.61818724E-02-2.56354404E-05 3 4.06333809E-09 7.46621374E-14-5.92487377E+04 1.11983262E+01 4 OME3*-3 C 5H 11O 4 G 300.00 5000.00 1358.00 1! 7/ 8/15 THERM Sun2017 2.27862467E+01 2.69381666E-02-9.40418512E-06 1.48093921E-09-8.67992679E-14 2 -6.76418386E+04-8.17413624E+01 6.91806071E+00 5.01486157E-02-1.49598078E-05 3 -3.21142459E-09 1.77891531E-12-6.05907317E+04 8.66185380E+00 4 OME3*-5 C 5H 11O 4 G 300.00 5000.00 1358.00 1! 7/ 8/15 THERM Sun2017 2.27862467E+01 2.69381666E-02-9.40418512E-06 1.48093921E-09-8.67992679E-14 2 -6.76418386E+04-8.24308440E+01 6.91806071E+00 5.01486157E-02-1.49598078E-05 3 -3.21142459E-09 1.77891531E-12-6.05907317E+04 7.97237217E+00 4 COCOCOCHO C 4H 8O 4 G 100.00 5000.00 935.79 1! RMG 2.90243291E+01 5.19014325E-03 1.36882832E-06-2.69219271E-10 5.90740521E-15 2 -9.41425374E+04-1.24517965E+02 1.86936876E-01 5.49986416E-02 3.92730789E-05 3 -1.11153808E-07 5.20382265E-11-8.55290936E+04 2.98768813E+01 4 COCOCOC*O C 4H 7O 4 G 100.00 5000.00 928.22 1 ! RMG 2.93375776E+01 2.13838188E-03 2.76329953E-06-5.75800704E-10 3.03938471E-14 2 -7.01880243E+04-1.25499655E+02-1.53576076E-02 6.26714072E-02 1.15301777E-05 3 -8.34258542E-08 4.29629296E-11-6.18973639E+04 2.92308560E+01 4 COCOC*OCHO C 4H 7O 4 G 100.00 5000.00 986.58 1 ! RMG 2.11617830E+01 1.71059562E-02-6.22709288E-06 1.18019375E-09-8.75065676E-14 2 -6.84651054E+04-7.89258295E+01 1.05530258E-01 7.17225061E-02-4.25073297E-05 3 -5.90083769E-09 9.71354132E-12-6.28136667E+04 2.99592625E+01 4 COC*OCOCHO C 4H 7O 4 G 100.00 5000.00 986.58 1 ! RMG 2.11617830E+01 1.71059562E-02-6.22709288E-06 1.18019375E-09-8.75065676E-14 2 -6.84651054E+04-7.89258295E+01 1.05530258E-01 7.17225061E-02-4.25073297E-05 3 -5.90083769E-09 9.71354132E-12-6.28136667E+04 2.99592625E+01 4 C*OCOCOCHO C 4H 7O 4 G 100.00 5000.00 930.30 1 ! RMG 3.10144680E+01-6.45590632E-04 4.10425487E-06-7.90278764E-10 4.18960276E-14 2 -7.19694585E+04-1.33606553E+02 9.09980571E-02 5.63633651E-02 3.46494885E-05 3 -1.10440935E-07 5.30928086E-11-6.29291939E+04 3.10116712E+01 4 COCOCOCO* C 4H 9O 4 G 100.00 5000.00 932.54 1! RMG, InChI=1S/C4H9O4/c1-6-3-8-4-7-2-5/h2-4H2,1H3 3.14341158E+01 4.13831072E-03 2.15295835E-06-4.42274080E-10 1.87786852E-14 2 -6.97434679E+04-1.36612027E+02-3.23228602E-01 6.59688317E-02 2.23510976E-05 3 -1.00420349E-07 4.97528232E-11-6.05859307E+04 3.17233221E+01 4 OME4 C 6H 14O 5 G 100.00 5000.00 919.06 1! RMG, InChI=1S/C6H14O5/c1-7-3-9-5-11-6-10-4-8-2/h3-6H2,1-2H3 5.13166295E+01-4.70653875E-03 9.89854033E-06-2.03232187E-09 1.25242286E-13 2 -1.21194483E+05-2.41512858E+02-3.02349830E+00 1.06570956E-01 3.26625464E-05 3 -1.66797472E-07 8.52712808E-11-1.05917375E+05 4.48328322E+01 4 OME4*-1 C 6H 13O 5 G 100.00 5000.00 916.21 1! RMG, InChI=1S/C6H13O5/c1-7-3-9-5-11-6-10-4-8-2/h1,3-6H2,2H3 5.33276039E+01-1.05771314E-02 1.26538343E-05-2.55803381E-09 1.61614264E-13 2 -9.90303236E+04-2.50025888E+02-3.11991234E+00 1.07936820E-01 2.80606428E-05 3 -1.66160279E-07 8.63845037E-11-8.33174539E+04 4.66627257E+01 4 OME4*-3 C 6H 13O 5 G 100.00 5000.00 927.17 1! RMG, InChI=1S/C6H13O5/c1-7-3-9-5-11-6-10-4-8-2/h3H,4-6H2,1-2H3 4.31921686E+01 7.64880455E-03 2.05153491E-06-5.24008205E-10 2.69684006E-14 2 -9.54051960E+04-1.93749789E+02-3.07730692E+00 1.22995325E-01-4.82272339E-05 3 -6.23980925E-08 4.31418500E-11-8.32031393E+04 4.55079811E+01 4 OME4*-5 C 6H 13O 5 G 100.00 5000.00 927.17 1! RMG, InChI=1S/C6H13O5/c1-7-3-9-5-11-6-10-4-8-2/h5H,3-4,6H2,1-2H3 4.31921686E+01 7.64880455E-03 2.05153491E-06-5.24008205E-10 2.69684006E-14 2 -9.54051960E+04-1.93749789E+02-3.07730692E+00 1.22995325E-01-4.82272339E-05 3 -6.23980925E-08 4.31418500E-11-8.32031393E+04 4.55079811E+01 4 COCOCOCOCHO C 5H 10O 5 G 100.00 5000.00 927.52 1! RMG, InChI=1S/C5H10O5/c1-7-3-9-5-10-4-8-2-6/h2H,3-5H2,1H3 4.13767885E+01-1.77486561E-03 6.33944183E-06-1.24401344E-09 6.95211359E-14 2 -1.18485588E+05-1.88577862E+02-1.39806411E+00 7.81311909E-02 4.62164091E-05 3 -1.51450636E-07 7.33162748E-11-1.06052913E+05 3.88138788E+01 4 COCOCOCOC*O C 5H 9O 5 G 100.00 5000.00 921.78 1! RMG, InChI=1S/C5H9O5/c1-7-3-9-5-10-4-8-2-6/h3-5H2,1H3 4.17025100E+01-4.84732942E-03 7.74564255E-06-1.55332943E-09 9.42321327E-14 2 -9.45364660E+04-1.89630044E+02-1.60004478E+00 8.57968069E-02 1.85178762E-05 3 -1.23815183E-07 6.42994536E-11-8.24211960E+04 3.81669270E+01 4 COCOCOC*OCHO C 5H 9O 5 G 100.00 5000.00 944.67 1! RMG, InChI=1S/C5H9O5/c1-7-3-9-5-10-4-8-2-6/h2,4H,3,5H2,1H3 3.33179482E+01 1.04696917E-02-1.44400002E-06 2.49341179E-10-2.75154722E-14 2 -9.27240982E+04-1.41877733E+02-1.45885144E+00 9.46311854E-02-3.48962665E-05 3 -4.68449021E-08 3.11465715E-11-8.33383775E+04 3.88212584E+01 4 ! RMG, InChI=1S/C5H9O5/c1-7-3-9-5-10-4-8-2-6/h2,5H,3-4H2,1H3 COCOC*OCOCHO C 5H 9O 5 G 100.00 5000.00 944.67 1 3.33179482E+01 1.04696917E-02-1.44400002E-06 2.49341179E-10-2.75154722E-14 2 -9.27240982E+04-1.41877733E+02-1.45885144E+00 9.46311854E-02-3.48962665E-05 3 -4.68449021E-08 3.11465715E-11-8.33383775E+04 3.88212584E+01 4 ! RMG, InChI=1S/C5H9O5/c1-7-3-9-5-10-4-8-2-6/h2-3H,4-5H2,1H3 COC*OCOCOCHO C 5H 9O 5 G 100.00 5000.00 944.67 1 3.33179482E+01 1.04696917E-02-1.44400002E-06 2.49341179E-10-2.75154722E-14 2 -9.27240982E+04-1.41877733E+02-1.45885144E+00 9.46311854E-02-3.48962665E-05 3 -4.68449021E-08 3.11465715E-11-8.33383775E+04 3.88212584E+01 4 ! RMG, InChI=1S/C5H9O5/c1-7-3-9-5-10-4-8-2-6/h2H,1,3-5H2 C*OCOCOCOCHO C 5H 9O 5 G 100.00 5000.00 923.87 1 4.33777403E+01-7.62869721E-03 9.08518628E-06-1.76748972E-09 1.05708937E-13 2 -9.63171370E+04-1.97727473E+02-1.49440524E+00 7.94985905E-02 4.15954016E-05 3 -1.50763286E-07 7.43940236E-11-8.34529958E+04 3.99502280E+01 4 ! RMG, InChI=1S/C5H11O5/c1-7-3-9-5-10-4-8-2-6/h2-5H2,1H3 COCOCOCOCO* C 5H 11O 5 G 100.00 5000.00 925.30 1 4.37911228E+01-2.83415335E-03 7.12775643E-06-1.41803688E-09 8.24715182E-14 2 -9.40885126E+04-2.00697679E+02-1.90774258E+00 8.90938967E-02 2.93301722E-05 3 -1.40780419E-07 7.10668805E-11-8.11097706E+04 4.06586752E+01 4 ! RMG, InChI=1S/C7H16O6/c1-8-3-10-5-12-7-13-6-11-4-9-2/h3-7H2,1-2H3 OME5 C 7H 16O 6 G 100.00 5000.00 916.95 1 6.36931647E+01-1.17118351E-02 1.48921186E-05-3.01249438E-09 1.89299222E-13 2 -1.45547838E+05-3.05708627E+02-4.60910883E+00 1.29705621E-01 3.96276915E-05 3 -2.07176737E-07 1.06614517E-10-1.26441167E+05 5.37723022E+01 4 ! RMG, InChI=1S/C7H15O6/c1-8-3-10-5-12-7-13-6-11-4-9-2/h1,3-7H2,2H3 OME5*-1 C 7H 15O 6 G 100.00 5000.00 914.71 1 6.57071794E+01-1.75875895E-02 1.76503862E-05-3.53890824E-09 2.25729388E-13 2 -1.23384957E+05-3.14238771E+02-4.70585401E+00 1.31075084E-01 3.50151776E-05 3 -2.06529856E-07 1.07726029E-10-1.03841232E+05 5.56033988E+01 4 ! RMG, InChI=1S/C7H15O6/c1-8-3-10-5-12-7-13-6-11-4-9-2/h3H,4-7H2,1-2H3 OME5*-3 C 7H 15O 6 G 100.00 5000.00 921.94 1 5.55513204E+01 6.73223509E-04 7.02791032E-06-1.50010542E-09 9.06865834E-14 2 -1.19751303E+05-2.57847818E+02-4.65984718E+00 1.46093903E-01-4.11384698E-05 3 -1.02929398E-07 6.45440542E-11-1.03727063E+05 5.44364491E+01 4 ! RMG, InChI=1S/C7H15O6/c1-8-3-10-5-12-7-13-6-11-4-9-2/h5H,3-4,6-7H2,1-2H3 OME5*-5 C 7H 15O 6 G 100.00 5000.00 921.94 1 5.55513204E+01 6.73223509E-04 7.02791032E-06-1.50010542E-09 9.06865834E-14 2 -1.19751303E+05-2.57847818E+02-4.65984718E+00 1.46093903E-01-4.11384698E-05 3 -1.02929398E-07 6.45440542E-11-1.03727063E+05 5.44364491E+01 4 ! RMG, InChI=1S/C7H15O6/c1-8-3-10-5-12-7-13-6-11-4-9-2/h7H,3-6H2,1-2H3 OME5*-7 C 7H 15O 6 G 100.00 5000.00 921.94 1 5.55513204E+01 6.73223509E-04 7.02791032E-06-1.50010542E-09 9.06865834E-14 2 -1.19751303E+05-2.58540965E+02-4.65984718E+00 1.46093903E-01-4.11384698E-05 3 -1.02929398E-07 6.45440542E-11-1.03727063E+05 5.37433019E+01 4 ! RMG, InChI=1S/C6H12O6/c1-8-3-10-5-12-6-11-4-9-2-7/h2H,3-6H2,1H3 COCOCOCOCOCHO C 6H 12O 6 G 100.00 5000.00 923.12 1 5.37444405E+01-8.76538306E-03 1.13246323E-05-2.22222796E-09 1.33417129E-13 2 -1.42835116E+05-2.52723451E+02-2.98394721E+00 1.01271655E-01 5.31466728E-05 3 -1.91758100E-07 9.46143042E-11-1.26576694E+05 4.77541780E+01 4 ! RMG, InChI=1S/C6H11O6/c1-8-3-10-5-12-6-11-4-9-2-7/h3-6H2,1H3 COCOCOCOCOC*O C 6H 11O 6 G 100.00 5000.00 918.53 1 5.40762028E+01-1.18478271E-02 1.27364677E-05-2.53285405E-09 1.58235483E-13 2 -1.18888618E+05-2.53809797E+02-3.18545024E+00 1.08929483E-01 2.54873746E-05 3 -1.64195048E-07 8.56400508E-11-1.02944997E+05 4.71056382E+01 4 ! RMG, InChI=1S/C6H11O6/c1-8-3-10-5-12-6-11-4-9-2-7/h2,4H,3,5-6H2,1H3 COCOCOCOC*OCHO C 6H 11O 6 G 100.00 5000.00 932.16 1 4.56350565E+01 3.56471471E-03 3.49202403E-06-7.17287240E-10 3.54212630E-14 2 -1.17052278E+05-2.05738607E+02-3.03823281E+00 1.17698558E-01-2.77341291E-05 3 -8.74035294E-08 5.25224131E-11-1.03862438E+05 4.77380644E+01 4 ! RMG, InChI=1S/C6H11O6/c1-8-3-10-5-12-6-11-4-9-2-7/h2,6H,3-5H2,1H3 COCOCOC*OCOCHO C 6H 11O 6 G 100.00 5000.00 932.16 1 4.56350565E+01 3.56471471E-03 3.49202403E-06-7.17287240E-10 3.54212630E-14 2 -1.17052278E+05-2.05738607E+02-3.03823281E+00 1.17698558E-01-2.77341291E-05 3 -8.74035294E-08 5.25224131E-11-1.03862438E+05 4.77380644E+01 4 ! RMG, InChI=1S/C6H11O6/c1-8-3-10-5-12-6-11-4-9-2-7/h2,5H,3-4,6H2,1H3 COCOC*OCOCOCHO C 6H 11O 6 G 100.00 5000.00 932.16 1 4.56350565E+01 3.56471471E-03 3.49202403E-06-7.17287240E-10 3.54212630E-14 2 -1.17052278E+05-2.05738607E+02-3.03823281E+00 1.17698558E-01-2.77341291E-05 3 -8.74035294E-08 5.25224131E-11-1.03862438E+05 4.77380644E+01 4 ! RMG, InChI=1S/C6H11O6/c1-8-3-10-5-12-6-11-4-9-2-7/h2-3H,4-6H2,1H3 COC*OCOCOCOCHO C 6H 11O 6 G 100.00 5000.00 932.16 1 4.56350565E+01 3.56471471E-03 3.49202403E-06-7.17287240E-10 3.54212630E-14 2 -1.17052278E+05-2.05738607E+02-3.03823281E+00 1.17698558E-01-2.77341291E-05 3 -8.74035294E-08 5.25224131E-11-1.03862438E+05 4.77380644E+01 4 ! RMG, InChI=1S/C6H11O6/c1-8-3-10-5-12-6-11-4-9-2-7/h2H,1,3-6H2 C*OCOCOCOCOCHO C 6H 11O 6 G 100.00 5000.00 920.39 1 5.57503955E+01-1.46275753E-02 1.40751377E-05-2.74681840E-09 1.69696689E-13 2 -1.20668810E+05-2.61901303E+02-3.08032750E+00 1.02638337E-01 4.85349219E-05 3 -1.91095192E-07 9.57093583E-11-1.03976775E+05 4.88907345E+01 4 ! RMG, InChI=1S/C6H13O6/c1-8-3-10-5-12-6-11-4-9-2-7/h2-6H2,1H3 COCOCOCOCOCO* C 6H 13O 6 G 100.00 5000.00 921.43 1 5.61600640E+01-9.82668123E-03 1.21140308E-05-2.39649435E-09 1.46386844E-13 2 -1.18438637E+05-2.64850629E+02-3.49300139E+00 1.12225827E-01 3.62965693E-05 3 -1.81145581E-07 9.23952343E-11-1.01633578E+05 4.95968053E+01 4 C5H8 C 5H 8 G 300.00 5000.00 1000.00 1 6.36751000E+00 3.02430000E-02-1.25213000E-05 2.28986000E-09-1.53562000E-13 2 1.17193000E+04-8.40946000E+00 7.53745000E+00 1.08630000E-02 3.02067000E-05 3 -2.89522000E-08 6.57053000E-12 1.24624000E+04-9.74209000E+00 4 C5H9 C 5H 9 G 300.00 5000.00 1392.00 1 ! 1/14/99 therm 1.41860454E+01 2.07128899E-02-7.06960617E-06 1.09607133E-09-6.35322208E-14 2 7.00496135E+03-5.14501773E+01-1.38013950E+00 5.57608487E-02-3.70143928E-05 3 1.26883901E-08-1.78538835E-12 1.25589824E+04 3.26441304E+01 4 C5H10 C 5H 10 G 300.00 5000.00 1395.00 1 ! THERM 1.44297201E+01 2.21766606E-02-7.30295383E-06 1.10545211E-09-6.30217057E-14 2 -9.89148299E+03-5.11881531E+01-1.36099451E+00 5.87684877E-02-3.93332993E-05 3 1.36933176E-08-1.93663167E-12-4.42142034E+03 3.36502744E+01 4 C5H11 C 5H 11 G 300.00 5000.00 1396.00 1 ! 8/ 8/95 THERM 1.66238394E+01 2.27037884E-02-7.71624835E-06 1.19289853E-09-6.90060600E-14 2 -3.96463755E+03-6.44711904E+01-1.58140132E+00 6.57175067E-02-4.68120314E-05 3 1.74732793E-08-2.68709925E-12 2.30933742E+03 3.31296742E+01 4 C6H10 C 6H 10 G 300.00 5000.00 1387.00 1 ! 3/ 2/95 THERM 1.74173949E+01 2.27755779E-02-7.55403778E-06 1.14990944E-09-6.58426784E-14 2 1.33721433E+03-6.63397559E+01-1.53659449E+00 6.41237930E-02-4.00376985E-05 3 1.17809899E-08-1.22002666E-12 8.09469829E+03 3.62983411E+01 4 C6H11 C 6H 11 G 300.00 5000.00 1388.00 1 ! 2/14/95 1.73781063E+01 2.52715626E-02-8.74710351E-06 1.36884407E-09-7.98569285E-14 2 1.33730775E+03-6.77269441E+01-1.78981302E+00 6.71660911E-02-4.34180588E-05 3 1.43931014E-08-1.96953043E-12 8.35230470E+03 3.63570478E+01 4 C6H12 C 6H 12 G 300.00 5000.00 1000.00 1 ! JetSurf 9/01/7THERG 1.50917190E+01 2.90769100E-02-9.50160300E-06 1.47649640E-09-8.94808320E-14 2 -1.24628820E+04-5.19476240E+01-5.55477440E-01 6.46057280E-02-3.42004240E-05 3 5.04218130E-09 1.14773760E-12-7.48602100E+03 3.14621090E+01 4 C6H13 C 6H 13 G 250.00 5000.00 995.00 1 ! Sec 1.14609793E+01 3.69887400E-02-1.31901998E-05 2.12463181E-09-1.27355394E-13 2 -2.89858773E+03-2.83530096E+01 3.64113640E+00 3.70079154E-02 3.41397035E-05 3 -6.13156644E-08 2.37837090E-11 2.12894279E+02 1.71494241E+01 4 N-C6H14 C 6H 14 G 300.00 5000.00 1390.00 1 ! 3/15/96 therm 1.89634117E+01 3.04480204E-02-1.03794829E-05 1.60775457E-09-9.31269728E-14 2 -3.01628739E+04-7.62839355E+01-9.69606184E-01 7.29085608E-02-4.38853919E-05 3 1.32312807E-08-1.58437423E-12-2.27803862E+04 3.23069798E+01 4 C7H13 C 7H 13 G 300.00 5000.00 1388.00 1 ! 1/ 1/95 THERM 1.94992558E+01 3.08005961E-02-1.05825450E-05 1.64767168E-09-9.57756343E-14 2 -6.07348874E+03-7.70632554E+01-1.02563925E+00 7.86321380E-02-5.49686158E-05 3 2.12664889E-08-3.54864454E-12 1.25714263E+03 3.35294524E+01 4 C7H14 C 7H 14 G 300.00 5000.00 1392.00 1 ! JetSurf 2.10898039E+01 3.10607878E-02-1.05644793E-05 1.63405780E-09-9.45598219E-14 2 -1.83260065E+04-8.44391108E+01-1.67720549E+00 8.24611601E-02-5.46504108E-05 3 1.87862303E-08-2.65737983E-12-1.02168601E+04 3.85068032E+01 4 C7H15 C 7H 15 G 300.00 5000.00 1382.00 1 ! 7/19/ 0 therm 2.16368842E+01 3.23324804E-02-1.09273807E-05 1.68357060E-09-9.71774091E-14 2 -1.05873616E+04-8.52209653E+01-3.79155767E-02 7.56726570E-02-4.07473634E-05 3 9.32678943E-09-4.92360745E-13-2.35605303E+03 3.37321506E+01 4 N-C7H16 C 7H 16 G 300.00 5000.00 1388.00 1 ! THERM 2.23185204E+01 3.42916405E-02-1.12519265E-05 1.69964404E-09-9.67738146E-14 2 -3.41933735E+04-9.26684042E+01-1.49861609E+00 8.56446777E-02-5.10778379E-05 3 1.45322121E-08-1.45719946E-12-2.56089558E+04 3.65725432E+01 4 nC8H15 C 8H 15 G 300.00 3000.00 1000.00 1 1.43253080E+01 5.03305900E-02-2.26616830E-05 4.93866450E-09-4.18808580E-13 2 2.17306010E+03-4.28706560E+01 2.07221020E+00 6.83807830E-02-7.72397550E-06 3 -3.37338170E-08 1.75173370E-11 6.50271640E+03 2.46584880E+01 4 C8H16 C 8H 16 G 200.00 6000.00 1000.00 1 ! 1-octene n 4/87 2.43378771E+01 3.22574569E-02-1.03389736E-05 1.65359772E-09-1.00909018E-13 2 -2.14383953E+04-9.82405127E+01 1.01483726E+01 1.25438065E-03 1.85245518E-04 3 -2.49087148E-07 1.00247926E-10-1.43267638E+04-8.51901783E+00 4 nC8H17 C 8H 17 G 250.00 5000.00 995.00 1 1.87022477E+01 4.49801914E-02-1.60175819E-05 2.58060896E-09-1.54725266E-13 2 -9.73851141E+03-6.49667521E+01 3.17870519E+00 5.82765997E-02 3.79660793E-05 3 -8.31854171E-08 3.38547799E-11-4.21812131E+03 2.20641406E+01 4 nC9H17 C 9H 17 G 100.00 5000.00 1234.90 1 2.05402488E+01 4.86410542E-02-1.88180535E-05 3.38617606E-09-2.31374028E-13 2 -6.30686519E+03-7.66302127E+01-3.53549729E-01 9.38818597E-02-4.65171977E-05 3 3.62659374E-09 2.69857238E-12 5.64264184E+02 3.55054813E+01 4 nC9H18 C 9H 18 G 250.00 5000.00 995.00 1 2.10712387E+01 4.79360486E-02-1.70379471E-05 2.74192720E-09-1.64262219E-13 2 -2.28495745E+04-7.78711229E+01 3.01086038E+00 6.26315970E-02 4.81004355E-05 3 -9.93842723E-08 4.01883918E-11-1.63887454E+04 2.35747145E+01 4 pC9H19 C 9H 19 G 250.00 5000.00 995.00 1 2.10518482E+01 5.05199021E-02-1.80362883E-05 2.91110759E-09-1.74762710E-13 2 -1.33652890E+04-7.56930999E+01 3.06615959E+00 6.86057483E-02 3.64279155E-05 3 -8.83361119E-08 3.65081021E-11-7.10202618E+03 2.44747112E+01 4 sC9H19 C 9H 19 G 250.00 5000.00 995.00 1 1.85097810E+01 5.36078720E-02-1.92463189E-05 3.11612770E-09-1.87467726E-13 2 -1.37789206E+04-6.05320530E+01 3.30349959E+00 6.79953612E-02 2.95252121E-05 3 -7.67677488E-08 3.17436758E-11-8.43882035E+03 2.43811358E+01 4 N-C9H20 C 9H 20 G 250.00 5000.00 995.00 1 2.13069473E+01 5.28098224E-02-1.88033356E-05 3.02927428E-09-1.81618405E-13 2 -3.83187353E+04-8.04947281E+01 3.03169345E+00 6.76821441E-02 4.71042157E-05 3 -1.00306132E-07 4.06491757E-11-3.17811333E+04 2.21575927E+01 4 nC10H20 C 10H 20 G 300.00 3000.00 1000.00 1 1.74052000E+01 6.20349000E-02-2.18371000E-05 3.55296000E-09-2.21002000E-13 2 -2.41512000E+04-5.45075000E+01 2.86905000E-01 1.00011000E-01-3.19131000E-05 3 -2.17285000E-08 1.42532000E-11-1.92368000E+04 3.56120000E+01 4 pC10H21 C 10H 21 G 200.00 6000.00 1000.00 1 ! n-decyl P10/83 2.33759939E+01 5.75362038E-02-2.10968020E-05 3.46309821E-09-2.09434030E-13 2 -1.87658614E+04-8.68825727E+01 1.48510661E+01-3.85330874E-03 2.43710502E-04 3 -3.17547576E-07 1.25908377E-10-1.27861722E+04-2.35344919E+01 4 sC10H21 C 10H 21 G 298.15 5000.00 1000.00 1 ! 2-decyl T 3/00 2.45312418E+01 5.55320406E-02-2.07239376E-05 3.63129156E-09-2.42045771E-13 2 -1.95025142E+04-9.36436619E+01 6.86951665E+00 5.57425508E-02 8.72153686E-05 3 -1.51902528E-07 6.46180282E-11-1.20143727E+04 9.80863792E+00 4 N-C10H22 C 10H 22 G 300.00 3000.00 1000.00 1 ! Date 1.78403000E+01 6.65048000E-02-2.32831000E-05 3.77059000E-09-2.33609000E-13 2 -3.96948000E+04-5.82861000E+01 4.80311000E-01 1.04086000E-01-3.18681000E-05 3 -2.25594000E-08 1.44230000E-11-3.46127000E+04 3.34559000E+01 4 nC12H23 C 12H 23 G 300.00 5000.00 1391.00 1 ! 1/22/ 7 THERM 3.71516071E+01 5.09574750E-02-1.74320046E-05 2.70698624E-09-1.57088382E-13 2 -2.19833461E+04-1.64992468E+02-3.04897817E+00 1.41284540E-01-9.41858477E-05 3 3.21335288E-08-4.46649750E-12-7.64465960E+03 5.22139103E+01 4 nC12H24 C 12H 24 G 300.00 5000.00 1391.00 1 ! 1/22/ 7 THERM 3.74002111E+01 5.26230753E-02-1.78624319E-05 2.75949863E-09-1.59562499E-13 2 -3.89405962E+04-1.64892663E+02-2.96342681E+00 1.43992360E-01-9.61384015E-05 3 3.30174473E-08-4.62398190E-12-2.46345299E+04 5.29158870E+01 4 pC12H25 C 12H 25 G 300.00 5000.00 1390.00 1 ! 1/ 2/ 7 THERM 3.80921885E+01 5.42107848E-02-1.84205517E-05 2.84762173E-09-1.64731748E-13 2 -2.98194375E+04-1.66882734E+02-1.85028741E+00 1.42670708E-01-9.18916555E-05 3 3.00883392E-08-3.97454300E-12-1.54530435E+04 4.93702421E+01 4 sC12H25 C 12H 25 G 300.00 5000.00 1385.00 1 ! 1/ 2/ 7 THERM 3.79688268E+01 5.38719464E-02-1.82171263E-05 2.80774503E-09-1.62108420E-13 2 -3.12144988E+04-1.65805933E+02-1.36787089E+00 1.37355348E-01-8.24076158E-05 3 2.36421562E-08-2.47435932E-12-1.67660539E+04 4.83521895E+01 4 N-C12H26 C 12H 26 G 300.00 5000.00 1391.00 1 ! 1/ 2/ 7 THERM 3.85095037E+01 5.63550048E-02-1.91493200E-05 2.96024862E-09-1.71244150E-13 2 -5.48843465E+04-1.72670922E+02-2.62181594E+00 1.47237711E-01-9.43970271E-05 3 3.07441268E-08-4.03602230E-12-4.00654253E+04 5.00994626E+01 4 N-C16H34 C 16H 34 G 300.00 5000.00 1000.00 1 4.42999100E+01 7.90340800E-02-2.51779900E-05 3.84134100E-09-2.29816100E-13 2 -6.65214700E+04-1.92463500E+02-2.74474600E+00 1.88212600E-01-1.06639400E-04 3 2.20989600E-08 8.09698400E-13-5.16845600E+04 5.77159700E+01 4 C16H33 C 16H 33 G 300.00 5000.00 1000.00 1! Dagaut/Gai1 J.Phys.Chem.A 2007, 111, 3992-4000 4.59821100E+01 7.25188900E-02-2.19215600E-05 3.22491300E-09-1.88342500E-13 2 -4.30875500E+04-1.98361400E+02-3.34159600E+00 1.96315300E-01-1.35145500E-04 3 5.00777100E-08-8.30218800E-12-2.80111500E+04 6.15811800E+01 4 C16H32 C 16H 32 G 300.00 5000.00 1000.00 1! Dagaut/Gai1 J.Phys.Chem.A 2007, 111, 3992-4000 4.36571000E+01 7.48833400E-02-2.38311800E-05 3.63189500E-09-2.17050100E-13 2 -5.09618600E+04-1.87826900E+02-2.42306900E+00 1.82018200E-01-1.03799800E-04 3 2.13872500E-08 9.11629900E-13-3.64574700E+04 5.71324500E+01 4 cyC5H8 C 5H 8 G 200.00 6000.00 1000.00 1 ! g 1/93 9.64282423E+00 2.42562834E-02-8.72089503E-06 1.41190868E-09-8.47267848E-14 2 -1.29253168E+03-3.01225606E+01 2.68980514E+00 2.09635533E-03 1.13034459E-04 3 -1.54077581E-07 6.27623564E-11 2.45828931E+03 1.53075040E+01 4 cyC5H7 C 5H 7 G 200.00 6000.00 1000.00 1 ! A 9/04 9.74013709E+00 2.15079576E-02-7.71169114E-06 1.24352828E-09-7.43887470E-14 2 1.56355223E+04-2.89664925E+01 2.31203194E+00 7.01023600E-03 9.35725543E-05 3 -1.33744658E-07 5.55553794E-11 1.91721662E+04 1.72892593E+01 4 cyC5H5 C 5H 5 G 200.00 6000.00 1000.00 1 ! L 7/89 1.08440660E+01 1.53928370E-02-5.56304210E-06 9.01893710E-10-5.41565310E-14 2 2.69005660E+04-3.52549480E+01-9.59037180E-01 3.13968590E-02 2.67237940E-05 3 -6.89418720E-08 3.33018560E-11 3.07291200E+04 2.90728160E+01 4 cyC5H6 C 5H 6 G 298.15 5000.00 1000.00 1 ! C-P10/85 1.06243200E+01 1.77354480E-02-6.23304460E-06 9.73083170E-10-5.55001300E-14 2 1.07721880E+04-3.57734220E+01-2.89789580E+00 4.34847770E-02-3.35110050E-06 3 -3.11037560E-08 1.69124440E-11 1.50847420E+04 3.68947600E+01 4 ! JetSurf2 7/31/ 9 THERM cyC6H7 C 6H 7 G 300.00 5000.00 1394.00 1 1.78036596E+01 1.65539606E-02-5.77070866E-06 9.07479155E-10-5.31246125E-14 2 1.99875228E+04-7.61002283E+01-3.08823190E+00 7.28411738E-02-6.56191791E-05 3 3.02958751E-08-5.58316050E-12 2.65398733E+04 3.35252593E+01 4 cyC6H8 C 6H 8 G 300.00 5000.00 1374.00 1 ! JetSurf2 1.80507969E+01 1.97853401E-02-7.09476605E-06 1.13690126E-09-6.74331128E-14 2 5.44317533E+02-8.38058116E+01-9.28596255E+00 7.90151285E-02-5.35608478E-05 3 1.65154855E-08-1.81087381E-12 1.03774749E+04 6.44511975E+01 4 cyC6H9 C 6H 9 G 200.00 6000.00 1000.00 1 ! A05/05 1.13323277E+01 2.81990701E-02-1.01386508E-05 1.63781300E-09-9.80945860E-14 2 9.61555288E+03-3.85483471E+01 2.16099562E+00 1.36943982E-02 9.99484967E-05 3 -1.44517419E-07 5.96459936E-11 1.39334953E+04 1.80484569E+01 4 cyC6H10 C 6H 10 G 200.00 6000.00 1000.00 1 ! g 1/93 1.17732584E+01 3.09483545E-02-1.12347470E-05 1.82632297E-09-1.09855802E-13 2 -7.20259047E+03-4.26551390E+01 2.36636823E+00 1.06805227E-02 1.18223934E-04 3 -1.65681286E-07 6.76137946E-11-2.48250573E+03 1.67688051E+01 4 cyC6H11 C 6H 11 G 200.00 6000.00 1000.00 1 1.12404984E+01 3.36561705E-02-1.21056416E-05 1.95588984E-09-1.17152247E-13 2 2.56382321E+03-3.94448686E+01 3.79371262E+00 4.21885696E-03 1.33519603E-04 3 -1.78159024E-07 7.12566162E-11 6.94149226E+03 1.08152587E+01 4 cyC6H12 C 6H 12 G 200.00 6000.00 1000.00 1 ! Data von Burcat/Nist 1.32145970E+01 3.58243434E-02-1.32110852E-05 2.17202521E-09-1.31730622E-13 2 -2.28092102E+04-5.53518322E+01 4.04357527E+00-6.19608335E-03 1.76622274E-04 3 -2.22968474E-07 8.63668578E-11-1.69203544E+04 8.52527441E+00 4 cyC6H9O C 6H 9O 1 G 300.00 5000.00 1369.00 1 ! 3/17/ 6 therm 2.08492500E+01 2.21352272E-02-7.91765318E-06 1.26663088E-09-7.50387967E-14 2 -1.83246184E+04-9.32403267E+01-5.50211913E+00 7.74610860E-02-4.97826590E-05 3 1.45501965E-08-1.50145949E-12-8.58241046E+03 5.04466181E+01 4 cyC6H11O C 6H 11O 1 G 300.00 5000.00 1380.00 1 ! 5/ 8/ 6 therm 2.12622471E+01 2.66264713E-02-9.40815368E-06 1.49296929E-09-8.79559265E-14 2 -2.06977481E+04-9.63174430E+01-7.49191993E+00 8.71338295E-02-5.48085318E-05 3 1.54140807E-08-1.43112240E-12-1.01378610E+04 6.03232358E+01 4 cyC6H11OO C 6H 11O 2 G 300.00 5000.00 1379.00 1! 4/25/ 6 therm 2.23723502E+01 2.76799389E-02-9.74217376E-06 1.54194767E-09-9.06767646E-14 2 -2.25043028E+04-9.84390954E+01-4.91663898E+00 8.36156703E-02-4.98338842E-05 3 1.27483629E-08-9.18573704E-13-1.23181790E+04 5.07734668E+01 4 cyC6H10OOH C 6H 11O 2 G 300.00 5000.00 1000.00 1 4.14393100E+01 1.88174500E-03-9.75569300E-08 1.31894200E-12 1.39123300E-16 2 -4.65694700E+04-2.04305100E+02-3.32208100E+00 8.14809100E-02-3.74112800E-05 3 1.78139100E-09 6.93542000E-13-2.97534500E+04 4.31865700E+01 4 cyC6H11OOH C 6H 12O 2 G 300.00 5000.00 1381.00 1 ! 4/25/ 6 therm 2.48396579E+01 2.78374481E-02-9.82753339E-06 1.55868946E-09-9.17957894E-14 2 -4.04217545E+04-1.12767338E+02-5.92911688E+00 9.26602392E-02-5.83027548E-05 3 1.62169123E-08-1.44115344E-12-2.91593578E+04 5.47710842E+01 4 cyOC6H9OOH C 6H 10O 3 G 300.00 5000.00 1381.00 1 ! 4/25/ 6 therm 2.65003458E+01 2.41045942E-02-8.59208816E-06 1.37146122E-09-8.11269335E-14 2 -5.31869893E+04-1.18658969E+02-6.33045850E+00 9.86107916E-02-7.17944768E-05 3 2.51724396E-08-3.43846137E-12-4.16778327E+04 5.82590313E+01 4 cyOOC6H10OOH C 6H 11O 4 G 300.00 5000.00 1000.00 1 2.86367500E+01 2.08692000E-02-5.83353400E-06 8.09394900E-10-4.53206300E-14 2 -4.41220700E+04-1.35177800E+02-4.26277200E+00 9.51819800E-02-5.88309100E-05 3 1.12255200E-08 1.11341900E-12-3.35489100E+04 4.05083000E+01 4 ! Dagaut/Gai1 J.Phys.Chem.A 2007, 111, 3992-4000 cyC9H18 C 9H 18 G 298.15 5000.00 1000.00 1 2.18692700E+01 5.04244300E-02-1.79047900E-05 2.94622000E-09-1.85533400E-13 2 -3.47612300E+04-9.60883900E+01-7.51165300E+00 1.15482600E-01-6.19166800E-05 3 9.18897800E-09 1.86844300E-12-2.52102300E+04 6.12212600E+01 4 cyC9H17B C 9H 17 G 298.15 5000.00 1000.00 1 2.39189500E+01 4.30843100E-02-1.39901200E-05 2.16228700E-09-1.30451700E-13 2 -1.14828300E+04-1.04733500E+02-7.75359200E+00 1.20974400E-01-8.53197900E-05 3 3.34188300E-08-6.27136900E-12-1.56472800E+03 6.29438400E+01 4 cyC9H17E C 9H 17 G 298.15 5000.00 1000.00 1 2.43134300E+01 4.31127200E-02-1.40814500E-05 2.18527900E-09-1.32199600E-13 2 -1.15186600E+04-1.07064700E+02-7.13224300E+00 1.15013500E-01-6.83823600E-05 3 1.64792700E-08-6.01767700E-13-1.40262800E+03 6.07567400E+01 4 cyC8H14 C 8H 14 G 300.00 5000.00 1000.00 1 1.81433000E+01 4.46326200E-02-1.70215000E-05 2.94591100E-09-1.92212800E-13 2 -1.52312100E+04-7.71405300E+01-6.01805300E+00 9.83841200E-02-5.27725700E-05 3 6.63042600E-09 2.23920200E-12-7.43599800E+03 5.20482000E+01 4 cyC8H15 C 8H 15 G 300.00 5000.00 1000.00 1 1.97935900E+01 4.11918000E-02-1.38512000E-05 2.19247400E-09-1.34360800E-13 2 -6.84956400E+03-8.35457000E+01-8.76741600E+00 1.16304300E-01-8.80277700E-05 3 3.66238200E-08-6.95714100E-12 1.63745800E+03 6.59511500E+01 4 cyC7H12 C 7H 12 G 300.00 5000.00 1000.00 1 1.50603800E+01 3.78981600E-02-1.41839000E-05 2.42159000E-09-1.56448500E-13 2 -1.26775000E+04-6.13895700E+01-8.68330000E+00 9.39466100E-02-5.55927900E-05 3 9.85565600E-09 1.47788400E-12-5.34047000E+03 6.43953500E+01 4 cyC7H13 C 7H 13 G 300.00 5000.00 1000.00 1 1.87451000E+01 3.35360900E-02-1.10205100E-05 1.71945300E-09-1.04500400E-13 2 -5.11270300E+03-8.07475300E+01-8.17818800E+00 1.02209000E-01-7.89105900E-05 3 3.55155400E-08-7.76452900E-12 3.18712900E+03 6.11537100E+01 4 A1 C 6H 6 G 300.00 3000.00 1000.00 1 ! HW /94 1.72469940E+01 3.84201640E-03 8.27762320E-06-4.89611200E-09 7.60645450E-13 2 2.66460550E+03-7.19451750E+01-4.89986800E+00 5.98069320E-02-3.67100870E-05 3 3.27403990E-09 3.76008860E-12 9.18245700E+03 4.40956420E+01 4 A1- C 6H 5 G 300.00 3000.00 1000.00 1 ! HW /94 1.44934390E+01 7.57126880E-03 3.78945420E-06-3.07695000E-09 5.13478200E-13 2 3.31899770E+04-5.42889400E+01-4.90761470E+00 5.97907710E-02-4.56398270E-05 3 1.49649930E-08-9.17678260E-13 3.87334100E+04 4.65677800E+01 4 C6H5O C 6H 5O 1 G 300.00 5000.00 1000.00 1 ! PHENOXY RAD 1.38339840E+01 1.76184030E-02-6.06962570E-06 9.19881730E-10-5.04491810E-14 2 -6.92125490E+02-5.03929900E+01-1.82194330E+00 4.81225100E-02-4.67923020E-06 3 -3.40185940E-08 1.86496370E-11 4.24291800E+03 3.35261990E+01 4 C6H5OH C 6H 6O 1 G 300.00 5000.00 1000.00 1 ! L 4/84 1.49120730E+01 1.83781350E-02-6.19831280E-06 9.19832210E-10-4.92095650E-14 2 -1.83751990E+04-5.59241030E+01-1.69565390E+00 5.22712990E-02-7.20240500E-06 3 -3.58596030E-08 2.04490730E-11-1.32841210E+04 3.25421600E+01 4 C5H4O C 5H 4O 1 G 200.00 6000.00 1000.00 1 ! T 8/99 1.00806824E+01 1.61143465E-02-5.83314509E-06 9.46759320E-10-5.68972206E-14 2 1.94364771E+03-2.94521623E+01 2.64576497E-01 3.34873827E-02 1.67738470E-06 3 -2.96207455E-08 1.54431476E-11 5.11159287E+03 2.35409513E+01 4 C5H5O C 5H 5O 1 G 300.00 3000.00 1000.00 1 ! D 9/97 8.54053120E+00 2.29895100E-02-9.54375630E-06 1.70616120E-09-9.74593600E-14 2 2.22636990E+04-2.08188250E+01-3.07776000E+00 5.25816790E-02-2.88565130E-05 3 -3.38854790E-09 6.33613990E-12 2.55104550E+04 3.95915220E+01 4 pbz C 9H 12 G 200.00 6000.00 1000.00 1! C9H12 Propyl-Ben T11/13 1.66449787E+01 3.81057538E-02-1.38394219E-05 2.24729217E-09-1.34996691E-13 2 -7.78363103E+03-6.20210653E+01 4.67488498E+00 1.98939896E-02 1.25510547E-04 3 -1.81784442E-07 7.47286259E-11-2.12243596E+03 1.18301983E+01 4 ebz C 8H 10 G 200.00 6000.00 1000.00 1! C8H10 C6H5C2H5 A11/04 1.56901336E+01 3.23663075E-02-1.16864578E-05 1.88989562E-09-1.13201791E-13 2 -4.38669907E+03-6.04442403E+01 1.24076722E+00 3.59132829E-02 7.54222474E-05 3 -1.31904301E-07 5.74746803E-11 1.18391719E+03 2.24682133E+01 4 A1C2H4 C 8H 9 G 200.00 6000.00 1000.00 1 ! C6H5CH2CH2* A11/04 1.61326962E+01 2.82904273E-02-1.01801876E-05 1.64176637E-09-9.81375329E-14 2 2.08791061E+04-6.00115413E+01 7.33299107E-01 4.59053158E-02 3.78257231E-05 3 -9.12367411E-08 4.25589678E-11 2.61572945E+04 2.50411074E+01 4 A1C3H6 C 9H 11 G 200.00 6000.00 1000.00 1 ! PropylBenzen T12/11 1.78521968E+01 3.43350665E-02-1.24369319E-05 2.01360807E-09-1.20658867E-13 2 1.70814241E+04-6.62224499E+01 3.28679279E+00 3.72876131E-02 7.71116517E-05 3 -1.34516695E-07 5.84739181E-11 2.27346874E+04 1.75264151E+01 4 A1C3H5 C 9H 10 G 200.00 6000.00 1000.00 1 ! PropenylBenz T10/13 1.66464102E+01 3.32313398E-02-1.20397212E-05 1.94989704E-09-1.16896395E-13 2 8.02178295E+03-6.23533894E+01 3.44794580E+00 2.66742382E-02 9.83835920E-05 3 -1.53454700E-07 6.46199530E-11 1.35948063E+04 1.57811372E+01 4 A1C3H4 C 9H 9 G 250.00 5000.00 995.00 1 ! RMG 1.96685259E+01 2.74275627E-02-9.46347020E-06 1.48655817E-09-8.74003865E-14 2 2.26918856E+04-8.01567238E+01 2.81449219E+00 3.12249954E-02 8.12217733E-05 3 -1.23864846E-07 4.76353689E-11 2.92120856E+04 1.69798708E+01 4 C7H8 C 7H 8 G 200.00 6000.00 1000.00 1 ! L 6/87 1.29400340E+01 2.66912870E-02-9.68385050E-06 1.57386290E-09-9.46636010E-14 2 -6.97649080E+02-4.67287850E+01 1.61526630E+00 2.10994380E-02 8.53660180E-05 3 -1.32610660E-07 5.59566040E-11 4.07563000E+03 2.02822100E+01 4 C7H7 C 7H 7 G 200.00 6000.00 1000.00 1 ! T08/90 1.40439800E+01 2.34938730E-02-8.53753670E-06 1.38908410E-09-8.36144200E-14 2 1.85642030E+04-5.16655890E+01 4.81115400E-01 3.85128320E-02 3.28614920E-05 3 -7.69727210E-08 3.54230680E-11 2.33070270E+04 2.35488200E+01 4 A1C2H C 8H 6 G 200.00 6000.00 1000.00 1 ! C6H5CCH T 9/96 1.56380860E+01 2.20684320E-02-8.02531110E-06 1.30650130E-09-7.86792790E-14 2 3.22728670E+04-5.96108680E+01-8.72347200E-01 5.18396140E-02 6.60797380E-06 3 -5.59509610E-08 2.92847490E-11 3.74616280E+04 2.90963040E+01 4 A1C2H- C 8H 5 G 300.00 3000.00 1000.00 1 ! C6H4CCH H6W/94 1.23595010E+01 2.54533570E-02-1.06065540E-05 1.89146030E-09-1.06306220E-13 2 6.09304610E+04-4.09002080E+01-4.44958590E+00 7.69950670E-02-6.66170380E-05 3 2.50386820E-08-1.97566010E-12 6.52259260E+04 4.44279480E+01 4 A1C2H3 C 8H 8 G 298.15 5000.00 1000.00 1 ! T12/94 1.61392770E+01 2.42108470E-02-7.26783590E-06 1.13922760E-09-7.29848810E-14 2 1.02492510E+04-6.11694370E+01-1.07177080E+01 1.26667250E-01-1.77624930E-04 3 1.43440490E-07-4.76165770E-11 1.65971330E+04 7.15263310E+01 4 A1C2H3* C 8H 7 G 300.00 3000.00 1000.00 1 1.15635990E+01 3.02108100E-02-1.15455930E-05 1.73023200E-09-5.23797650E-14 2 4.04984920E+04-3.48829650E+01-3.88686850E+00 6.81689610E-02-3.48058750E-05 3 -5.64102540E-09 8.07147580E-12 4.49413590E+04 4.59431880E+01 4 A1C2H2 C 8H 7 G 200.00 6000.00 1000.00 1 ! T 2/99 1.80458471E+01 2.21498794E-02-8.05082743E-06 1.30961070E-09-7.88615885E-14 2 3.87090843E+04-7.17917960E+01-8.85283632E-01 5.61565120E-02 1.16600084E-05 3 -6.99146159E-08 3.63590274E-11 4.45850990E+04 2.97497087E+01 4 INDANE C 9H 10 G 300.00 5000.00 1000.00 1 1.49668322E+01 3.82114890E-02-1.50463379E-05 2.70759930E-09-1.82914939E-13 2 -1.56895085E+03-5.96058726E+01-6.78373592E+00 8.53018482E-02-3.18013079E-05 3 -2.19452546E-08 1.58027628E-11 5.15890865E+03 5.61157403E+01 4 INDANYL-1 C 9H 9 G 300.00 5000.00 1000.00 1 1.59473355E+01 3.45022437E-02-1.36104873E-05 2.45235218E-09-1.65824276E-13 2 2.10368722E+04-6.27284641E+01-6.39255004E+00 8.90927473E-02-4.99147282E-05 3 -2.81253096E-09 9.07608752E-12 2.76245796E+04 5.45646593E+01 4 INDANYL-2 C 9H 9 G 300.00 5000.00 1000.00 1 1.58195435E+01 3.45357901E-02-1.36013494E-05 2.44804520E-09-1.65409696E-13 2 1.62783704E+04-6.19015515E+01-7.07869380E+00 9.13681374E-02-5.31256325E-05 3 -8.66380926E-10 8.66347995E-12 2.29720325E+04 5.80700378E+01 4 C6H4C2H3CH3 C 9H 10 G 300.00 5000.00 1000.00 1 ! KINGAS -6.49054240E+00 7.42846280E-02-3.29603500E-05 6.33756780E-09-4.45180540E-13 2 1.52342380E+04 6.58775710E+01-4.51964430E+00 9.24584490E-02-6.41556690E-05 3 1.38293080E-08 2.92297720E-12 1.20282990E+04 4.63476410E+01 4 C6H4C2H3CH2 C 9H 9 G 300.00 5000.00 1000.00 1 ! 1.70648122E+01 3.28892095E-02-1.28323249E-05 2.29479720E-09-1.54348164E-13 2 2.48599234E+04-6.61223497E+01-5.67362805E+00 9.67482623E-02-7.49811328E-05 3 2.31114824E-08-1.30018265E-14 3.11297550E+04 5.11628285E+01 4 C6H4C3H5 C 9H 9 G 300.00 5000.00 1000.00 1 1.62351320E+01 3.39370160E-02-1.33112454E-05 2.38904749E-09-1.61096310E-13 2 3.90232459E+04-5.97461068E+01-4.32960560E+00 8.32985856E-02-4.38178187E-05 3 -5.70629532E-09 9.57164305E-12 4.51286697E+04 4.84374340E+01 4 INDENE C 9H 8 G 200.00 6000.00 1000.00 1 ! T 9/96 1.73186710E+01 2.89827680E-02-1.06050590E-05 1.73345530E-09-1.04679190E-13 2 1.11514290E+04-7.15553230E+01-6.81902890E-01 4.16587330E-02 7.07412340E-05 3 -1.34308750E-07 5.99158450E-11 1.77050360E+04 2.97813960E+01 4 INDENYL C 9H 7 G 200.00 6000.00 1000.00 1 ! T 9/96 1.85549590E+01 2.50350760E-02-9.14575090E-06 1.49348380E-09-9.01330300E-14 2 2.57211560E+04-7.63003470E+01-2.66987290E+00 6.21772160E-02 1.50670180E-05 3 -7.96456990E-08 4.09189720E-11 3.23869690E+04 3.78611930E+01 4 DECALIN C 10H 18 G 300.00 3500.00 1750.00 1 ! POLIMI 2.70110296E+01 4.68748172E-02-1.63895490E-05 2.62563687E-09-1.59789734E-13 2 -3.79226289E+04-1.35167747E+02-1.45870783E+01 1.41956207E-01-9.78878828E-05 3 3.36726212E-08-4.59507321E-12-2.33632912E+04 8.87980358E+01 4 RDECALIN C 10H 17 G 300.00 3500.00 1800.00 1 ! POLIMI 2.85620333E+01 4.11366392E-02-1.36024110E-05 2.01592783E-09-1.09376626E-13 2 -1.53025063E+04-1.39641687E+02-1.39601308E+01 1.35630337E-01-9.23471594E-05 3 3.11806495E-08-4.16003241E-12 5.47278088E+00 9.04971362E+01 4 TETRALIN C 10H 12 G 300.00 3500.00 1650.00 1 ! POLIMI 2.40250678E+01 3.45031690E-02-1.26565536E-05 2.20632462E-09-1.51941206E-13 2 -9.85314330E+03-1.11161769E+02-1.00807336E+01 1.17183900E-01-8.78208542E-05 3 3.25757390E-08-4.75336763E-12 1.40177116E+03 7.04583499E+01 4 RTETRALIN C 10H 11 G 300.00 3500.00 1800.00 1 ! POLIMI 2.92428061E+01 2.67835937E-02-9.17249482E-06 1.42952536E-09-8.46466186E-14 2 3.95646504E+03-1.44540610E+02-1.09331575E+01 1.16063513E-01-8.35724273E-05 3 2.89850559E-08-3.91180364E-12 1.84198119E+04 7.29000859E+01 4 P2 C 12H 10 G 300.00 5000.00 1000.00 1 ! BIPHENYL L12/84 2.42890170E+01 3.40066480E-02-1.17224080E-05 1.77292980E-09-9.68125320E-14 2 1.02870000E+04-1.08023740E+02-4.07395270E+00 8.69733100E-02-4.23536130E-06 3 -6.45644600E-08 3.41501690E-11 1.94059650E+04 4.47413480E+01 4 P2- C 12H 9 G 300.00 5000.00 1000.00 1 2.38513030E+01 3.19602270E-02-1.10767190E-05 1.68478250E-09-9.26411730E-14 2 4.01712970E+04-1.02705490E+02-3.13762280E+00 8.22172760E-02-4.01714440E-06 3 -6.08097820E-08 3.20744820E-11 4.88687540E+04 4.27303620E+01 4 A2 C 10H 8 G 200.00 6000.00 1000.00 1 ! Naphthalene T 7/98 1.86129884E+01 3.04494175E-02-1.11224825E-05 1.81615474E-09-1.09601281E-13 2 8.91578988E+03-8.00230396E+01-1.04919475E+00 4.62970781E-02 7.07591636E-05 3 -1.38408111E-07 6.20475407E-11 1.59848987E+04 3.02121626E+01 4 A2- C 10H 7 G 200.00 6000.00 1000.00 1 ! Naphtyl rad T 7/98 1.83535073E+01 2.77474314E-02-1.00885968E-05 1.64229575E-09-9.89002001E-14 2 3.89261241E+04-7.48978150E+01-1.89559772E+00 5.83077290E-02 2.79388931E-05 3 -9.14375172E-08 4.46422302E-11 4.55409775E+04 3.52453263E+01 4 A2C2H C 12H 8 G 200.00 6000.00 1000.00 1 ! C10H7-CCH T 7/98 2.34108373E+01 3.12979308E-02-1.13777419E-05 1.85217551E-09-1.11546889E-13 2 3.49196941E+04-1.00594596E+02-2.59169367E+00 8.63306190E-02-1.76590976E-05 3 -5.26006488E-08 3.15924760E-11 4.27720678E+04 3.73574503E+01 4 A2C2H* C 12H 7 G 300.00 3000.00 1000.00 1 1.33715110E+01 4.99657190E-02-2.62269020E-05 6.59494350E-09-6.45885050E-13 2 6.84904150E+04-4.64872350E+01-6.25389030E+00 1.14753010E-01-1.05430910E-04 3 4.79127480E-08-7.92157250E-12 7.32491920E+04 5.19412620E+01 4 A2CH3 C 11H 10 G 200.00 6000.00 1000.00 1 ! C10H7-CH3 T 7/98 2.17939213E+01 3.60214098E-02-1.33228698E-05 2.19304403E-09-1.33071380E-13 2 3.16261439E+03-9.48675403E+01-1.03043715E+00 6.03358177E-02 5.45655719E-05 3 -1.22769251E-07 5.54507327E-11 1.13241014E+04 3.22970611E+01 4 A2CH2 C 11H 9 G 200.00 6000.00 1000.00 1 ! C10H7-CH2* T 7/98 2.18977539E+01 3.26102636E-02-1.18401218E-05 1.92574628E-09-1.15903442E-13 2 2.24571098E+04-9.41050741E+01-2.53234304E+00 7.32920338E-02 2.02974707E-05 3 -9.36547823E-08 4.70753594E-11 3.02906705E+04 3.79638513E+01 4 A2R5 C 12H 8 G 300.00 5000.00 1000.00 1 ! ACENAPHTH T12/00 1.93183637E+01 3.90205238E-02-1.63352587E-05 3.10041991E-09-2.19199281E-13 2 2.15445149E+04-8.32372261E+01-2.81264181E+00 7.04681002E-02 3.15341955E-05 3 -1.05176189E-07 5.08713845E-11 2.88462829E+04 3.75755975E+01 4 A2R5- C 12H 7 G 300.00 3000.00 1000.00 1 1.19534280E+01 5.23860720E-02-2.76952570E-05 6.98583910E-09-6.84938560E-13 2 5.31995200E+04-4.03924920E+01-7.33802680E+00 1.11965800E-01-9.32829450E-05 3 3.58663420E-08-4.26602220E-12 5.80597670E+04 5.73507140E+01 4 A2O C 10H 7O 1 G 300.00 5000.00 1000.00 1 1.77268430E+01 1.08095730E-02 4.74606580E-06 9.95701080E-10-6.69728000E-13 2 9.57138280E+03-5.77990530E+01-8.58593850E+00 6.84750150E-02-9.20467850E-06 3 -3.88479680E-08 2.17720230E-11 1.71742660E+04 8.09439620E+01 4 A2OH C 10H 8O 1 G 300.00 5000.00 1000.00 1 2.85889590E+01 1.08775460E-02 2.32494290E-06 9.02891860E-11 2.85658840E-13 2 -1.57408270E+04-1.27026820E+02-2.56072540E-03 6.94127830E-02-8.76392640E-06 3 -3.89715850E-08 2.04926840E-11-6.99657370E+03 2.54545150E+01 4 A2CO C 11H 7O 1 G 300.00 5000.00 1000.00 1 1.53382340E+01 1.31424250E-02 6.90179790E-06 1.21082160E-09-1.97075130E-12 2 1.78536330E+04-3.79310040E+01-7.29756780E+00 7.04648420E-02-1.25381680E-05 3 -4.13332800E-08 2.53267030E-11 2.34847480E+04 7.81862030E+01 4 A2CHO C 11H 8O 1 G 300.00 5000.00 1000.00 1 1.62272000E+01 1.24017900E-02 6.23211370E-06 1.21360410E-09-1.45218180E-12 2 -7.73170090E+01-4.41773910E+01-7.29367490E+00 7.04355980E-02-1.24614730E-05 3 -4.14171380E-08 2.53592110E-11 5.95325930E+03 7.71194460E+01 4 A3 C 14H 10 G 200.00 6000.00 1000.00 1 ! PHENANTHRE T 1/94 2.66024740E+01 3.97697440E-02-1.45720260E-05 2.38432960E-09-1.44095480E-13 2 1.21328380E+04-1.22666720E+02-3.36467170E+00 8.50732710E-02 3.75311100E-05 3 -1.26644990E-07 6.14457050E-11 2.20198780E+04 4.05962180E+01 4 A3- C 14H 9 G 300.00 3000.00 1000.00 1 1.30899250E+01 6.54850270E-02-3.46655370E-05 8.77017890E-09-8.62784060E-13 2 4.64475940E+04-4.75652960E+01-7.67067940E+00 1.23515340E-01-8.47954330E-05 3 1.59995970E-08 4.76798380E-12 5.19694990E+04 5.90610150E+01 4 A3CH3 C 15H 12 G 300.00 5000.00 2025.00 1 ! 5/ 3/97 THERM 2.86721901E+01 4.57935671E-02-1.67466881E-05 2.72794395E-09-1.63863026E-13 2 6.77859249E+03-1.31269124E+02 2.45407326E-01 1.03437006E-01-5.52427842E-05 3 1.17708807E-08-4.92994185E-13 1.69368456E+04 2.37077261E+01 4 A3CH2 C 15H 11 G 300.00 5000.00 2030.00 1 ! 5/ 3/97 THERM 2.95619587E+01 4.24589619E-02-1.55841596E-05 2.54481062E-09-1.53124916E-13 2 2.56273028E+04-1.36219923E+02 1.33783643E-01 1.04067922E-01-5.92362501E-05 3 1.43179766E-08-9.91637313E-13 3.59458944E+04 2.35063505E+01 4 A3C2H C 16H 10 G 300.00 3000.00 1000.00 1 5.21651460E+01-1.31973180E-02 3.43530560E-05-1.62838920E-08 2.36773620E-12 2 3.42350550E+04-2.54066510E+02-1.16026740E+01 1.68243940E-01-1.64320300E-04 3 8.63943800E-08-1.93105670E-11 5.21728360E+04 7.55153660E+01 4 A3C2H* C 16H 9 G 300.00 3000.00 1000.00 1 4.42042910E+01 1.00322200E-02 5.84986920E-06-3.10823390E-09 3.90443000E-13 2 6.74150930E+04-2.11916320E+02-1.05579250E+01 1.69544630E-01-1.86994930E-04 3 1.20985220E-07-3.56159160E-11 8.28806100E+04 7.09147620E+01 4 A4 C 16H 10 G 200.00 6000.00 1000.00 1 ! PYRENE T10/96 2.99100140E+01 4.26680690E-02-1.57338340E-05 2.58517250E-09-1.56679800E-13 2 1.27864910E+04-1.41869530E+02-4.04203210E+00 9.15496570E-02 5.14433440E-05 3 -1.52765760E-07 7.30875300E-11 2.40942410E+04 4.36653120E+01 4 A4- C 16H 9 G 300.00 5000.00 1370.00 1 ! 4/25/97 THERM 3.52580112E+01 3.37799342E-02-1.20577497E-05 1.92626216E-09-1.14006421E-13 2 4.10224476E+04-1.72843003E+02-2.70728686E+00 1.13309510E-01-7.24420479E-05 3 2.13864176E-08-2.29813560E-12 5.51266878E+04 3.43198885E+01 4 A4C2H C 18H 10 G 300.00 5000.00 1380.00 1 ! 5/ 2/97 THERM 4.00549856E+01 3.70780570E-02-1.31321889E-05 2.08714093E-09-1.23089687E-13 2 3.54491810E+04-1.96221074E+02-1.66684897E+00 1.29146981E-01-8.88321137E-05 3 2.96510612E-08-3.87600847E-12 5.04370421E+04 2.97034755E+01 4 A4C2H* C 18H 9 G 300.00 5000.00 1376.00 1 ! 5/ 2/97 THERM 3.95503456E+01 3.50980873E-02-1.24815028E-05 1.98905158E-09-1.17522532E-13 2 6.60214976E+04-1.91256136E+02-4.46464976E-01 1.21677939E-01-8.16502810E-05 3 2.61409743E-08-3.21316409E-12 8.05697723E+04 2.59457844E+01 4 BGHIF C 18H 10 G 300.00 5000.00 1397.00 1 ! 4/24/97 THERM 4.03484789E+01 3.60369349E-02-1.25974449E-05 1.98535622E-09-1.16421390E-13 2 2.33917123E+04-2.03794640E+02-1.35024568E+01 1.75273343E-01-1.52006334E-04 3 6.58323068E-08-1.13175755E-11 4.05739002E+04 8.03624456E+01 4 C18H12 C 18H 12 G 300.00 5000.00 1673.00 1 ! CHR 4/19/97 THERM 3.31662137E+01 5.08795514E-02-1.87182202E-05 3.06104765E-09-1.84366391E-13 2 1.57642287E+04-1.59238481E+02 3.12629742E+00 1.06385095E-01-4.82700462E-05 3 5.22816930E-09 1.05961625E-12 2.69644034E+04 6.40602579E+00 4 C18H11 C 18H 11 G 300.00 5000.00 1553.00 1 ! 4/19/97 THERM 3.80927732E+01 4.14888957E-02-1.46997248E-05 2.33682189E-09-1.37836631E-13 2 4.31156376E+04-1.86409947E+02 7.63557478E+00 8.20163654E-02-1.33888864E-05 3 -1.71944312E-08 6.31097097E-12 5.66581749E+04-1.21249371E+01 4 BAPYR C 20H 12 G 300.00 5000.00 1373.00 1 ! 4/24/97 THERM 4.46587811E+01 4.38683433E-02-1.55934247E-05 2.48422256E-09-1.46748672E-13 2 1.24605731E+04-2.25482194E+02-2.08146408E+00 1.40317388E-01-8.64400516E-05 3 2.37333999E-08-2.15247872E-12 2.99280993E+04 3.00065203E+01 4 BAPYR*S C 20H 11 G 300.00 5000.00 1367.00 1 ! 4/24/97 THERM 4.42864852E+01 4.17445643E-02-1.48863371E-05 2.37663494E-09-1.40600809E-13 2 4.29850608E+04-2.21959150E+02-3.62587203E-01 1.30524557E-01-7.53627823E-05 3 1.75825498E-08-8.69471980E-13 5.99859990E+04 2.32559064E+01 4 C4H C 4H 1 G 300.00 3000.00 1000.00 1 ! Wang2013 P 1/93 7.76975930E+00 4.98299760E-03-1.76285460E-06 2.81442840E-10-1.66898690E-14 2 9.43459000E+04-1.41652740E+01 1.31862950E+00 3.85829560E-02-7.13856230E-05 3 6.53563590E-08-2.26176660E-11 9.54561060E+04 1.55675830E+01 4 C6H C 6H 1 G 200.00 6000.00 1000.00 1 ! T 3/92 1.13617860E+01 7.51578200E-03-2.72161140E-06 4.39175130E-10-2.62179950E-14 2 1.20801120E+05-2.99898330E+01 1.01101110E+00 5.97819610E-02-1.07739340E-04 3 9.61966010E-08-3.26813170E-11 1.22616380E+05 1.79981040E+01 4 C6H2 C 6H 2 G 200.00 6000.00 1000.00 1 ! T 3/92 1.25328010E+01 8.77663210E-03-3.13296160E-06 5.03718200E-10-3.00719210E-14 2 7.97843380E+04-3.88585800E+01-5.41092160E-01 7.45326280E-02-1.35782520E-04 3 1.22266300E-07-4.18252070E-11 8.21151320E+04 2.18827100E+01 4 C8H C 8H 1 G 200.00 6000.00 1000.00 1! Goos, Burcat and Ruscic, thermochemical database T11/07 1.54383071E+01 9.24389936E-03-3.39124765E-06 5.55261097E-10-3.35697449E-14 2 1.42424404E+05-4.91897494E+01 1.00474547E+00 8.10704290E-02-1.50045030E-04 3 1.37957614E-07-4.81751083E-11 1.45107015E+05 1.82487241E+01 4 C8H2 C 8H 2 G 200.00 6000.00 1000.00 1! Goos, Burcat and Ruscic, thermochemical database linear T11/07 1.63586996E+01 1.08592595E-02-3.91654796E-06 6.34107033E-10-3.80413156E-14 2 1.02366984E+05-5.56746562E+01-3.26701608E-01 9.43328676E-02-1.72876384E-04 3 1.56816538E-07-5.40488426E-11 1.05392079E+05 2.20322120E+01 4 C10H2 C 10H 2 G 200.00 6000.00 1000.00 1! Goos, Burcat and Ruscic, thermochemical database T11/07 2.01787996E+01 1.29490181E-02-4.70320293E-06 7.65049332E-10-4.60463930E-14 2 1.27450429E+05-7.25519527E+01-1.98080356E-01 1.14321283E-01-2.09917725E-04 3 1.90999806E-07-6.60616665E-11 1.31190452E+05 2.25338627E+01 4 iC5H9 C 5H 9 G 250.00 5000.00 995.00 1 1.05248446E+01 2.49063177E-02-8.46626537E-06 1.31328418E-09-7.65383755E-14 2 6.82244911E+03-3.19891308E+01 3.38903379E+00 1.62193562E-02 6.09669803E-05 3 -8.29518586E-08 3.05781356E-11 1.00926764E+04 1.16983554E+01 4 iC5H10 C 5H 10 G 200.00 6000.00 1000.00 1 ! T11/10 9.57123302E+00 2.79331450E-02-9.99339913E-06 1.60664921E-09-9.58445175E-14 2 -8.52654627E+03-2.28565788E+01 7.22291267E+00-2.73953251E-03 1.04968819E-04 3 -1.31727495E-07 5.12970800E-11-6.10767522E+03-1.84690426E+00 4 iC5H11 C 5H 11 G 250.00 5000.00 995.04 1 ! DEGR11 1.19958867E+01 2.79138636E-02-9.68026475E-06 1.52939399E-09-9.04171913E-14 2 2.35969173E+02-3.61920495E+01 3.41672891E+00 2.54952909E-02 4.96007130E-05 3 -7.54629561E-08 2.86186901E-11 3.77035343E+03 1.43355966E+01 4 iC6H11 C 6H 11 G 250.00 5000.00 995.00 1 1.29348867E+01 3.00041589E-02-1.06357956E-05 1.70838534E-09-1.02222245E-13 2 1.01296981E+04-3.80331109E+01 3.48968205E+00 3.57445901E-02 2.92944128E-05 3 -5.75949016E-08 2.29756337E-11 1.36048682E+04 1.55048140E+01 4 iC6H12 C 6H 12 G 250.00 5000.00 995.00 1 ! DEGR11 1.43648778E+01 3.08697208E-02-1.07006299E-05 1.69071223E-09-9.99541437E-14 2 -1.32776704E+04-4.90964203E+01 3.24888410E+00 2.98502882E-02 5.97350693E-05 3 -9.16618113E-08 3.49523021E-11-8.80284719E+03 1.58461705E+01 4 iC6H13 C 6H 13 G 298.15 5000.00 1000.00 1 ! 2MP-1YL T11/95 1.47546280E+01 3.39190220E-02-1.26892770E-05 2.22719460E-09-1.48668400E-13 2 -3.98020780E+03-4.92876110E+01 4.75932400E+00 2.59224760E-02 7.98135860E-05 3 -1.25042620E-07 5.24913650E-11 4.68529430E+02 1.07658840E+01 4 iC7H13 C 7H 13 G 300.00 3500.00 1000.00 1 ! 24/9/13 9.72240330E+00 4.98275440E-02-2.34153240E-05 5.28841910E-09-4.62747330E-13 2 9.82933940E+02-1.07508640E+01-1.83527180E-02 6.76262530E-02-1.55832790E-05 3 -2.71454410E-08 1.60758700E-11 4.01439530E+03 4.14977960E+01 4 iC7H14 C 7H 14 G 300.00 3000.00 1000.00 1 1.57628780E+00 7.03251890E-02-3.83963820E-05 9.78065360E-09-9.39121690E-13 2 -1.17388660E+04 3.33885810E+01 1.56493700E+00 5.61277870E-02 1.74334550E-05 3 -6.17599880E-08 2.89543280E-11-1.13322890E+04 3.61229910E+01 4 iC7H15 C 7H 15 G 300.00 5000.00 1384.00 1! YC7H15, AtefSarathy2017 2.04581471E+01 3.43076361E-02-1.18102635E-05 1.84129611E-09-1.07133806E-13 2 -1.34978774E+04-8.18212264E+01 1.30897106E+00 6.96136442E-02-3.31150057E-05 3 5.82888256E-09 3.54427314E-14-5.78512513E+03 2.45658235E+01 4 I-C8H18 C 8H 18 G 300.00 5000.00 1396.00 1 ! 7/27/95 THERM 2.71373590E+01 3.79004890E-02-1.29437358E-05 2.00760372E-09-1.16400580E-13 2 -4.07958177E+04-1.23277495E+02-4.20868893E+00 1.11440581E-01-7.91346582E-05 3 2.92406242E-08-4.43743191E-12-2.99446875E+04 4.49521701E+01 4 p-iC8H17 C 8H 17 G 300.00 5000.00 1396.00 1 ! aC8H17 7/27/95 THERM 2.67069782E+01 3.57660601E-02-1.22178704E-05 1.89536630E-09-1.09907843E-13 2 -1.57229692E+04-1.17001113E+02-3.41944741E+00 1.06803189E-01-7.65411563E-05 3 2.85341682E-08-4.36478649E-12-5.33514196E+03 4.45471727E+01 4 s-iC8H17 C 8H 17 G 300.00 5000.00 1393.00 1 ! bC8H17 7/27/95 THERM 2.64569179E+01 3.55420752E-02-1.20520984E-05 1.86089357E-09-1.07571894E-13 2 -1.70392791E+04-1.16245511E+02-3.09104262E+00 1.02318896E-01-6.84858873E-05 3 2.30183940E-08-3.07013080E-12-6.62829069E+03 4.31173932E+01 4 iC8H16 C 8H 16 G 300.00 5000.00 1394.00 1 ! 7/20/ 0 therm 2.56756746E+01 3.41801998E-02-1.16002952E-05 1.79195478E-09-1.03613002E-13 2 -2.62458324E+04-1.13928273E+02-2.79610447E+00 1.00836172E-01-7.12250651E-05 3 2.60659824E-08-3.90031814E-12-1.64002496E+04 3.88854068E+01 4 iC8H15 C 8H 15 G 300.00 5000.00 1397.00 1 ! 7/20/ 0 therm 2.60931337E+01 3.17629740E-02-1.07800358E-05 1.66534077E-09-9.62985504E-14 2 -8.00312155E+03-1.15651475E+02-3.74987946E+00 1.05476476E-01-8.12781961E-05 3 3.26271703E-08-5.33783606E-12 1.92249518E+03 4.31416185E+01 4 I-C4H7O C 4H 7O 1 G 300.00 5000.00 1000.00 1 ! 000000 Pitsch2014 4.69209202E+00 3.18284586E-02-1.46589391E-05 2.50217365E-09 0.00000000E+00 2 4.11802116E+03 4.48457419E+00 1.74700687E+00 4.07783436E-02-2.44750243E-05 3 7.06502958E-09-7.51570589E-13 4.86979233E+03 1.94535999E+01 4 I-C3H5CHO C 4H 6O 1 G 300.00 5000.00 1000.00 1 ! 000000 Pitsch2014 7.19597854E+00 2.49956291E-02-1.10451332E-05 1.80920430E-09 0.00000000E+00 2 -1.72891601E+04-1.12990296E+01 6.27183793E-01 4.66780254E-02-3.74430631E-05 3 1.58330542E-08-2.73952155E-12-1.57203117E+04 2.16034294E+01 4 T-C4H9O C 4H 9O 1 G 300.00 5000.00 1000.00 1 ! 000000 Pitsch2014 6.29676884E+00 3.48948567E-02-1.53075119E-05 2.49415763E-09 0.00000000E+00 2 -1.53396915E+04-7.64896367E+00-7.70464068E-01 5.81926660E-02-4.36197921E-05 3 1.74942219E-08-2.91836040E-12-1.36502805E+04 2.77576513E+01 4 CH3COCH3 C 3H 6O 1 G 200.00 6000.00 1000.00 1! acetone ATcT A Pitsch2014 7.29796974E+00 1.75656913E-02-6.31678065E-06 1.02025553E-09-6.10903592E-14 2 -2.95368927E+04-1.27591704E+01 5.55638920E+00-2.83863547E-03 7.05722951E-05 3 -8.78130984E-08 3.40290951E-11-2.78325393E+04 2.31960221E+00 4 s-iC8H17O C 8H 17O 1 G 300.00 5000.00 1000.00 1 ! 000000 Pitsch2014 1.04791401E+01 6.91930393E-02-3.13856849E-05 5.27482162E-09 0.00000000E+00 2 -2.54260262E+04-2.47627639E+01-3.80491312E+00 1.15184609E-01-8.57614185E-05 3 3.31877927E-08-5.24475393E-12-2.19418053E+04 4.71111423E+01 4 iC10H22 C 10H 22 G 100.00 5000.00 1299.83 1 ! RMG 2.12072729E+01 6.56291513E-02-2.60596836E-05 4.66467325E-09-3.14228182E-13 2 -4.32619288E+04-8.22402250E+01-2.22028491E+00 1.19690124E-01-6.76355405E-05 3 1.53150296E-08-3.09796066E-13-3.56481516E+04 4.27877243E+01 4 p-iC10H21 C 10H 21 G 100.00 5000.00 1614.84 1 ! RMG 2.24148374E+01 6.01866031E-02-2.28685627E-05 3.95218583E-09-2.58928462E-13 2 -1.89269473E+04-8.46226944E+01-2.17182895E+00 1.21089010E-01-7.94404322E-05 3 2.73074126E-08-3.87468278E-12-1.09863198E+04 4.57763268E+01 4 s-iC10H21 C 10H 21 G 100.00 5000.00 1794.90 1 ! RMG 1.94249981E+01 6.61054834E-02-2.67995859E-05 4.75126035E-09-3.14076805E-13 2 -1.97302399E+04-6.93149274E+01-1.25135822E+00 1.12183686E-01-6.53073512E-05 3 1.90539787E-08-2.30621803E-12-1.23078720E+04 4.25310749E+01 4 t-iC10H21 C 10H 21 G 100.00 5000.00 1520.51 1 ! RMG 1.30668046E+01 7.64427966E-02-3.26679109E-05 6.01350404E-09-4.09692715E-13 2 -1.76572089E+04-3.33850104E+01-8.81362571E-01 1.13136287E-01-6.88665435E-05 3 2.18848147E-08-3.01923709E-12-1.34155547E+04 3.97517169E+01 4 s-iC10H20 C 10H 20 G 100.00 5000.00 1105.23 1 ! RMG:CC(C)C=CCCC(C)C 1.89398371E+01 6.28431265E-02-2.50774151E-05 4.58861117E-09-3.17072959E-13 2 -2.83438458E+04-6.77475155E+01-1.62400747E+00 1.06361429E-01-4.21956313E-05 3 -1.03860184E-08 8.79294814E-12-2.19106750E+04 4.20580705E+01 4 t-iC10H20 C 10H 20 G 100.00 5000.00 1697.66 1 ! RMG:CC(C)=CCCCC(C)C 2.14624939E+01 6.03445555E-02-2.42402551E-05 4.30089651E-09-2.85370225E-13 2 -3.07716880E+04-8.27506436E+01-1.62274376E+00 1.14737325E-01-7.22997561E-05 3 2.31736309E-08-3.06458215E-12-2.29334668E+04 4.08402951E+01 4 s-iC10H19 C 10H 19 G 300.00 3000.00 1000.00 1 1.35611390E+01 7.31268630E-02-3.46273540E-05 7.89142690E-09-6.96124960E-13 2 -3.23758360E+03-3.65422460E+01-2.04117550E-01 9.64402540E-02-1.48971820E-05 3 -4.98809780E-08 2.77912430E-11 1.03988100E+03 3.75019270E+01 4 t-iC10H19 C 10H 19 G 300.00 3000.00 1000.00 1 1.85484530E+01 5.92685030E-02-2.63368890E-05 5.71102270E-09-4.82513780E-13 2 -1.19490810E+04-5.87530700E+01 2.16625580E+00 8.04285810E-02 3.20162850E-06 3 -5.70427570E-08 2.79539180E-11-5.99193650E+03 3.22906230E+01 4 iC9H19 C 9H 19 G 100.00 5000.00 1817.06 1 ! RMG:C[CH]CCCCC(C)C 1.78575476E+01 5.89372622E-02-2.37395452E-05 4.19019653E-09-2.76058876E-13 2 -1.55220551E+04-6.11245138E+01-6.81288984E-01 9.97476514E-02-5.74287117E-05 3 1.65504471E-08-1.97663295E-12-8.78478120E+03 3.93865218E+01 4 iC9H18 C 9H 18 G 100.00 5000.00 1340.37 1 ! RMG:CC=CCCCC(C)C 1.84344478E+01 5.48282532E-02-2.19073216E-05 3.92266328E-09-2.63704096E-13 2 -2.48029806E+04-6.66677095E+01-1.12566015E+00 9.86146875E-02-5.45856158E-05 3 1.20574951E-08-2.66749934E-13-1.82491792E+04 3.83161671E+01 4 iC9H17 C 9H 17 G 100.00 5000.00 1934.62 1 ! RMG:CC=CC[CH]CC(C)C 1.71130227E+01 5.47521439E-02-2.24093055E-05 3.96534512E-09-2.60607212E-13 2 -1.56330848E+03-5.72028995E+01-7.46222026E-02 9.02891550E-02-4.99628004E-05 3 1.34602358E-08-1.48757881E-12 5.08700064E+03 3.70598580E+01 4 iC11H24 C 11H 24 G 100.00 5000.00 1725.26 1 ! RMG 2.56675829E+01 6.92278216E-02-2.75830906E-05 4.86613247E-09-3.21419454E-13 2 -4.76005208E+04-1.03922890E+02-2.70501285E+00 1.35008644E-01-8.47744992E-05 3 2.69654962E-08-3.52370471E-12-3.78103824E+04 4.84326067E+01 4 p-iC11H23 C 11H 23 G 250.00 5000.00 995.00 1 ! DEGR11 2.53981315E+01 6.18054562E-02-2.16387996E-05 3.44091702E-09-2.04399074E-13 2 -2.12279387E+04-9.63604805E+01 2.56054858E+00 8.99674298E-02 3.18485756E-05 3 -9.66741502E-08 4.10989100E-11-1.35323627E+04 2.95361539E+01 4 s-iC11H23 C 11H 23 G 250.00 5000.00 995.00 1 ! DEGR11 2.29668479E+01 6.49512158E-02-2.35468000E-05 3.84020073E-09-2.32214979E-13 2 -2.25555936E+04-8.23829250E+01 3.20427837E+00 9.15546214E-02 1.60052015E-05 3 -7.60276658E-08 3.32428204E-11-1.60067679E+04 2.60065261E+01 4 t-iC11H23 C 11H 23 G 250.00 5000.00 995.00 1 ! DEGR11 2.29570735E+01 6.49845637E-02-2.34097786E-05 3.79941180E-09-2.28953427E-13 2 -2.17139265E+04-8.21414504E+01 3.10518421E+00 8.67185336E-02 3.13645789E-05 3 -9.15479699E-08 3.84619972E-11-1.48884861E+04 2.79791168E+01 4 p-iC11H22 C 11H 22 G 250.00 5000.00 995.00 1 ! DEGR11 2.56957933E+01 5.91413455E-02-2.11162518E-05 3.40909183E-09-2.04701310E-13 2 -3.17632883E+04-9.96558559E+01 2.79190457E+00 8.65835603E-02 3.49429661E-05 3 -9.94252342E-08 4.20320888E-11-2.40056894E+04 2.68056896E+01 4 s-iC11H22 C 11H 22 G 250.00 5000.00 995.00 1 ! DEGR11 2.49379885E+01 5.99926326E-02-2.14963746E-05 3.47904518E-09-2.09265159E-13 2 -3.29576363E+04-9.57734007E+01 2.89248788E+00 8.64667289E-02 3.22798941E-05 3 -9.53183954E-08 4.03833187E-11-2.54937634E+04 2.59336258E+01 4 t-iC11H22 C 11H 22 G 250.00 5000.00 995.00 1 ! DEGR11 2.58890274E+01 5.86784445E-02-2.07902727E-05 3.33758341E-09-1.99590522E-13 2 -3.23821896E+04-1.01805820E+02 2.67670356E+00 7.88999769E-02 5.89080066E-05 3 -1.23879708E-07 5.03102219E-11-2.41443647E+04 2.82468708E+01 4 s-iC11H21 C 11H 21 G 250.00 5000.00 995.00 1! Estimated by RMG using Group Additivity 2.43985948E+01 5.82547520E-02-2.05746145E-05 3.29065399E-09-1.96212198E-13 2 -1.63114242E+04-9.54248786E+01 2.70430764E+00 7.55981935E-02 5.86017538E-05 3 -1.20320450E-07 4.85893777E-11-8.53532256E+03 2.65096263E+01 4 t-iC11H21 C 11H 21 G 250.00 5000.00 995.00 1! Estimated by RMG using Group Additivity 2.55892627E+01 5.69429767E-02-2.02465253E-05 3.25553689E-09-1.94852381E-13 2 -1.57739157E+04-1.01538825E+02 2.70459729E+00 7.50876276E-02 6.37278517E-05 3 -1.27593995E-07 5.14203265E-11-7.56368737E+03 2.71237197E+01 4 iC15H32 C 15H 32 G 250.00 5000.00 995.00 1 ! Farnesane 3.64318725E+01 8.47064992E-02-3.00719795E-05 4.83310882E-09-2.89255839E-13 2 -6.19918049E+04-1.54372760E+02 2.05758053E+00 1.24275447E-01 5.89356601E-05 3 -1.54399170E-07 6.47407405E-11-5.02691293E+04 3.58235967E+01 4 a-iC15H31 C 15H 31 G 250.00 5000.00 995.00 1 ! RMG-MIT 3.54814149E+01 8.30699074E-02-2.91512288E-05 4.64347338E-09-2.76157363E-13 2 -3.67416008E+04-1.46074553E+02 1.91113998E+00 1.27696298E-01 3.97362052E-05 3 -1.32736176E-07 5.71599532E-11-2.55893090E+04 3.81847717E+01 4 b-iC15H31 C 15H 31 G 250.00 5000.00 995.00 1 ! RMG-MIT 3.30403570E+01 8.62490149E-02-3.09222079E-05 5.00196816E-09-3.00711717E-13 2 -3.72275886E+04-1.31855523E+02 2.45577560E+00 1.24447402E-01 3.92522084E-05 3 -1.27609996E-07 5.45230404E-11-2.69454324E+04 3.66277346E+01 4 c-iC15H31 C 15H 31 G 250.00 5000.00 995.00 1 ! RMG-MIT 3.30501314E+01 8.62156670E-02-3.10592293E-05 5.04275709E-09-3.03973268E-13 2 -3.80692557E+04-1.31403920E+02 2.55486976E+00 1.29283490E-01 2.38928311E-05 3 -1.12089692E-07 4.93038636E-11-2.80637142E+04 3.53482213E+01 4 d-iC15H31 C 15H 31 G 250.00 5000.00 995.00 1 ! RMG-MIT 3.54814149E+01 8.30699074E-02-2.91512288E-05 4.64347338E-09-2.76157363E-13 2 -3.67416008E+04-1.46074553E+02 1.91113998E+00 1.27696298E-01 3.97362052E-05 3 -1.32736176E-07 5.71599532E-11-2.55893090E+04 3.81847717E+01 4 iC15H30 C 15H 30 G 250.00 5000.00 995.00 1 ! RMG-MIT 3.57790767E+01 8.04057968E-02-2.86286811E-05 4.61164819E-09-2.76459599E-13 2 -4.72769503E+04-1.49369929E+02 2.14249596E+00 1.24312429E-01 4.28305956E-05 3 -1.35487260E-07 5.80931320E-11-3.60626357E+04 3.54543074E+01 4 iC14H28 C 14H 28 G 250.00 5000.00 995.00 1 3.34294762E+01 7.48660861E-02-2.66099747E-05 4.28114956E-09-2.56422155E-13 2 -4.40527492E+04-1.38643581E+02 2.25504157E+00 1.13983280E-01 4.43687594E-05 3 -1.30336565E-07 5.54398097E-11-3.35813073E+04 3.30437368E+01 4 b-iC13H27 C 13H 27 G 250.00 5000.00 995.00 1 ! RMG-MIT 2.85930644E+01 7.48723233E-02-2.67587481E-05 4.31868405E-09-2.59226016E-13 2 -2.96951592E+04-1.10246126E+02 2.65409098E+00 1.05724230E-01 3.74128417E-05 3 -1.12829775E-07 4.78047190E-11-2.08983431E+04 3.30297535E+01 4 d-iC12H25 C 12H 25 G 250.00 5000.00 995.00 1 ! RMG-MIT 2.87855311E+01 6.62446427E-02-2.35300112E-05 3.78316532E-09-2.26483556E-13 2 -2.52521735E+04-1.14680825E+02 2.52929658E+00 9.60054681E-02 4.58537088E-05 3 -1.19247443E-07 4.99158231E-11-1.62750676E+04 3.07127583E+01 4 ! ================================================================= ! DME LOW-T ! ================================================================= DME*-1OO C 2H 5O 3 G 300.00 5000.00 1399.00 1 ! 1/20/11 1.22024149E+01 1.19225104E-02-4.06624713E-06 6.30079576E-10-3.65065312E-14 2 -2.40327175E+04-3.38665462E+01 1.72101041E+00 3.78155492E-02-2.89668870E-05 3 1.16796117E-08-1.93234479E-12-2.05308597E+04 2.19296296E+01 4 ! TK2022 by Hao Zhang, updated from Burke_CnF_2015 2/12/14 therm for low-T-PFR-DME DME-1OOH-3* C 2H 5O 3 G 300.00 5000.00 1418.00 1 1.23892901E+01 1.11758961E-02-3.59249095E-06 5.34196366E-10-3.00536541E-14 2 -1.80551598E+04-3.29576862E+01 1.62245477E-01 4.76101093E-02-4.52046954E-05 3 2.18379311E-08-4.11295947E-12-1.46498100E+04 2.98253164E+01 4 ! TK2022 by Hao Zhang, updated from Burke_CnF_2015 2/12/14 therm for low-T-PFR-DME DME*-1OOH-3OO C 2H 5O 5 G 300.00 5000.00 1433.00 1 1.77378326E+01 1.13589899E-02-3.67382539E-06 5.49255712E-10-3.10405899E-14 2 -3.82903058E+04-5.66609932E+01 2.39977678E+00 5.39881943E-02-4.87969524E-05 3 2.19792134E-08-3.86106979E-12-3.37824638E+04 2.30683371E+01 4 DME-KET13 C 2H 4O 4 G 300.00 4000.00 1000.00 1 ! Cai2020 9.30893518E+00 2.14604810E-02-1.06441318E-05 1.88837816E-09 0.00000000E+00 2 -5.94810865E+04-1.40630935E+01 3.47935703E+00 4.02952392E-02-3.30109296E-05 3 1.34360117E-08-2.18601580E-12-5.80629934E+04 1.52521392E+01 4 ! ================================================================= ! OME1 LOW-T ! ================================================================= OME1*-1OO C 3H 7O 4 G 300.00 4000.00 1000.00 1! Cai2020 7.08747689E+00 3.68916645E-02-1.92018331E-05 4.65227368E-09-4.26107314E-13 2 -3.91759573E+04-5.97296073E-01 5.24447573E+00 3.18034731E-02 3.34976951E-05 3 -7.81102040E-08 3.65680347E-11-3.90635789E+04 9.21108921E+00 4 OME1*-3OO C 3H 7O 4 G 300.00 4000.00 1000.00 1 ! Cai2020 1.25793828E+01 2.59470269E-02-1.23072902E-05 2.74293420E-09-2.34453819E-13 2 -4.32014337E+04-3.23434017E+01 5.22896454E+00 4.43344410E-02-2.56087687E-05 3 3.58532199E-09 1.18764106E-12-4.11059122E+04 6.05849446E+00 4 OME1-1OOH-5* C 3H 7O 4 G 300.00 4000.00 1000.00 1 ! Cai2020 1.88267981E+01 2.41780646E-02-1.37998703E-05 3.62148015E-09-3.55439163E-13 2 -3.98975186E+04-7.07812611E+01 2.44570550E+00 5.07662627E-02 1.54851789E-05 3 -6.91888419E-08 3.29627283E-11-3.50332610E+04 1.70851608E+01 4 OME1-1OOH-3* C 3H 7O 4 G 300.00 4000.00 1000.00 1 ! Cai2020 1.59284733E+01 2.47042437E-02-1.24602322E-05 2.93282098E-09-2.61835776E-13 2 -3.83774171E+04-5.18776490E+01 4.74125379E+00 4.52484165E-02-4.58659060E-06 3 -2.96981026E-08 1.51384929E-11-3.50091660E+04 7.94682431E+00 4 OME1-3OOH-1* C 3H 7O 4 G 300.00 4000.00 1000.00 1 ! Cai2020 1.46242711E+01 2.54058890E-02-1.27111317E-05 3.00959956E-09-2.71940015E-13 2 -3.84164997E+04-4.35935859E+01 3.06961439E+00 6.16484047E-02-3.46222005E-05 3 -1.56771834E-08 1.56380527E-11-3.61897141E+04 1.31876028E+01 4 OME1-1OOH-5OO C 3H 7O 6 G 300.00 4000.00 1000.00 1 ! Cai2020 2.93510812E+01 1.49627749E-02-5.35582995E-06 8.57261480E-10-5.08075035E-14 2 -6.38151691E+04-1.26846509E+02-7.12595792E+00 1.22660889E-01-1.29170581E-04 3 6.53426273E-08-1.26923207E-11-5.33761478E+04 6.11208666E+01 4 OME1-1OOH-3OO C 3H 7O 6 G 300.00 4000.00 1000.00 1 ! Cai2020 2.37470096E+01 1.59853100E-02-5.54395701E-06 8.69813906E-10-5.08677170E-14 2 -6.17889332E+04-8.62573772E+01 6.04300885E+00 5.47064855E-02-3.66737725E-05 3 1.17222585E-08-1.42005744E-12-5.54264552E+04 9.68071125E+00 4 OME1-3OOH-1OO C 3H 7O 6 G 300.00 4000.00 1000.00 1 ! Cai2020 2.37470096E+01 1.59853100E-02-5.54395701E-06 8.69813906E-10-5.08677170E-14 2 -6.17889332E+04-8.62573772E+01 6.04300885E+00 5.47064855E-02-3.66737725E-05 3 1.17222585E-08-1.42005744E-12-5.54264552E+04 9.68071125E+00 4 OME1-KET15 C 3H 6O 5 G 300.00 4000.00 1000.00 1 ! Cai2020 2.95245138E+01 9.55077928E-03-3.44988248E-06 5.55545354E-10-3.30646890E-14 2 -8.84219455E+04-1.33678403E+02-4.91950326E+00 1.16527783E-01-1.31116389E-04 3 6.87128592E-08-1.36001000E-11-7.91304156E+04 4.18758231E+01 4 OME1-KET13 C 3H 6O 5 G 300.00 4000.00 1000.00 1 ! Cai2020 2.16856797E+01 1.39546840E-02-5.03785319E-06 8.10886544E-10-4.82440979E-14 2 -7.64785897E+04-7.95150166E+01 5.67373958E+00 3.85165468E-02-1.01688316E-05 3 -6.02742291E-09 2.67395272E-12-6.98003075E+04 1.07610148E+01 4 OME1-KET31 C 3H 6O 5 G 300.00 4000.00 1000.00 1 ! Cai2020 1.83485101E+01 1.52901660E-02-5.16507563E-06 7.95844238E-10-4.59499801E-14 2 -7.07480114E+04-6.17289185E+01 5.18193294E+00 4.35371601E-02-2.68725304E-05 3 7.67175696E-09-7.47979347E-13-6.59902373E+04 9.76535493E+00 4 OME1-CY4A C 3H 6O 3 G 300.00 4000.00 1000.00 1 ! Cai2020 1.34879251E+01 1.70057817E-02-5.78095877E-06 8.94042654E-10-5.17377458E-14 2 -4.98955103E+04-4.46326836E+01 2.93234203E-01 4.37049417E-02-2.39265547E-05 3 5.12018610E-09-1.08016444E-13-4.49891968E+04 2.75450594E+01 4 OME1-CY6A C 3H 6O 3 G 300.00 4000.00 1000.00 1 ! Cai2020 1.34343156E+01 1.74082633E-02-6.00046603E-06 9.36843859E-10-5.45796817E-14 2 -6.17638217E+04-4.95372464E+01-3.66410085E+00 5.67211343E-02-4.02224158E-05 3 1.43732630E-08-2.06648477E-12-5.57911795E+04 4.24694751E+01 4 ! ================================================================= ! OME2 LOW-T ! ================================================================= ! Cai2020 OME2*-1OO C 4H 9O 5 G 300.00 4000.00 1000.00 1 1.76547716E+01 3.04084466E-02-1.46809309E-05 2.81982787E-09-1.88170085E-13 2 -6.31533848E+04-5.10376428E+01 5.44906685E+00 6.41803376E-02-4.25356099E-05 3 6.03519946E-09 2.88495307E-12-5.99672000E+04 1.15917561E+01 4 OME2*-3OO C 4H 9O 5 G 300.00 4000.00 1000.00 1 ! Cai2020 1.66015521E+01 3.11534955E-02-1.35987437E-05 2.48293924E-09-1.61121268E-13 2 -6.32674146E+04-4.65333113E+01 4.71004012E+00 6.52372293E-02-4.42975990E-05 3 9.19448073E-09 1.63397242E-12-6.02217219E+04 1.41900833E+01 4 OME2-1OOH-3* C 4H 9O 5 G 300.00 4000.00 1000.00 1 ! Cai2020 1.94445027E+01 2.89827422E-02-1.44106736E-05 2.80188025E-09-1.88120529E-13 2 -5.72776257E+04-5.99610844E+01 5.43358379E+00 6.68550423E-02-4.36883888E-05 3 3.78271931E-09 4.24737675E-12-5.35759276E+04 1.21536517E+01 4 OME2-1OOH-5* C 4H 9O 5 G 300.00 4000.00 1000.00 1 ! Cai2020 1.94445027E+01 2.89827422E-02-1.44106736E-05 2.80188025E-09-1.88120529E-13 2 -5.72776257E+04-5.99610844E+01 5.43358379E+00 6.68550423E-02-4.36883888E-05 3 3.78271931E-09 4.24737675E-12-5.35759276E+04 1.21536517E+01 4 OME2-3OOH-1* C 4H 9O 5 G 300.00 4000.00 1000.00 1 ! Cai2020 1.99244945E+01 2.78612365E-02-1.24883298E-05 2.31040126E-09-1.51000036E-13 2 -6.00017310E+04-6.45801736E+01 4.48542114E+00 6.89575437E-02-4.28317326E-05 3 1.46302541E-09 5.38254744E-12-5.58912091E+04 1.50436332E+01 4 OME2-3OOH-5* C 4H 9O 5 G 300.00 4000.00 1000.00 1 ! Cai2020 1.83912832E+01 2.97277911E-02-1.33284864E-05 2.46499163E-09-1.61071712E-13 2 -5.73916555E+04-5.54567529E+01 4.69455706E+00 6.79119341E-02-4.54503779E-05 3 6.94200058E-09 2.99639610E-12-5.38304495E+04 1.47519789E+01 4 OME2-3OOH-7* C 4H 9O 5 G 300.00 4000.00 1000.00 1 ! Cai2020 1.99244945E+01 2.78612365E-02-1.24883298E-05 2.31040126E-09-1.51000036E-13 2 -6.00017310E+04-6.45801736E+01 4.48542114E+00 6.89575437E-02-4.28317326E-05 3 1.46302541E-09 5.38254744E-12-5.58912091E+04 1.50436332E+01 4 OME2-1OOH-3OO C 4H 9O 7 G 300.00 4000.00 1000.00 1 ! Cai2020 2.16289538E+01 3.27351389E-02-1.55074395E-05 2.94673029E-09-1.95460329E-13 2 -7.84043197E+04-6.69561261E+01 5.13569262E+00 8.80700098E-02-8.23910334E-05 3 3.66815418E-08-5.88828626E-12-7.45791003E+04 1.52604812E+01 4 OME2-1OOH-5OO C 4H 9O 7 G 300.00 4000.00 1000.00 1 ! Cai2020 2.16289538E+01 3.27351389E-02-1.55074395E-05 2.94673029E-09-1.95460329E-13 2 -7.84043197E+04-6.69561261E+01 5.13569262E+00 8.80700098E-02-8.23910334E-05 3 3.66815418E-08-5.88828626E-12-7.45791003E+04 1.52604812E+01 4 OME2-3OOH-1OO C 4H 9O 7 G 300.00 4000.00 1000.00 1 ! Cai2020 2.16289538E+01 3.27351389E-02-1.55074395E-05 2.94673029E-09-1.95460329E-13 2 -7.84043197E+04-6.69561261E+01 5.13569262E+00 8.80700098E-02-8.23910334E-05 3 3.66815418E-08-5.88828626E-12-7.45791003E+04 1.52604812E+01 4 OME2-3OOH-5OO C 4H 9O 7 G 300.00 4000.00 1000.00 1 ! Cai2020 2.05757343E+01 3.34801879E-02-1.44252523E-05 2.60984166E-09-1.68411511E-13 2 -7.85183495E+04-6.24517946E+01 4.39666589E+00 8.91269016E-02-8.41530225E-05 3 3.98408231E-08-7.13926691E-12-7.48336222E+04 1.78588084E+01 4 OME2-3OOH-7OO C 4H 9O 7 G 300.00 4000.00 1000.00 1 ! Cai2020 2.16289538E+01 3.27351389E-02-1.55074395E-05 2.94673029E-09-1.95460329E-13 2 -7.84043197E+04-6.69561261E+01 5.13569262E+00 8.80700098E-02-8.23910334E-05 3 3.66815418E-08-5.88828626E-12-7.45791003E+04 1.52604812E+01 4 OME2-KET13 C 4H 8O 6 G 300.00 4000.00 1000.00 1 ! Cai2020 2.01057027E+01 2.96898016E-02-1.43387251E-05 2.74487700E-09-1.82709538E-13 2 -1.03229607E+05-6.33967872E+01 5.14230855E+00 7.26004992E-02-5.30350002E-05 3 1.12576349E-08 2.05350639E-12-9.93982355E+04 1.30074781E+01 4 OME2-KET15 C 4H 8O 6 G 300.00 4000.00 1000.00 1 ! Cai2020 2.01057027E+01 2.96898016E-02-1.43387251E-05 2.74487700E-09-1.82709538E-13 2 -1.03229607E+05-6.33967872E+01 5.14230855E+00 7.26004992E-02-5.30350002E-05 3 1.12576349E-08 2.05350639E-12-9.93982355E+04 1.30074781E+01 4 OME2-KET31 C 4H 8O 6 G 300.00 4000.00 1000.00 1 ! Cai2020 2.03965047E+01 2.96127068E-02-1.42298548E-05 2.71655530E-09-1.80542990E-13 2 -1.09543963E+05-6.65493855E+01 5.06404455E+00 7.36994209E-02-5.42352413E-05 3 1.17957276E-08 1.99141945E-12-1.05623917E+05 1.17100949E+01 4 OME2-KET35 C 4H 8O 6 G 300.00 4000.00 1000.00 1 ! Cai2020 1.93432852E+01 3.03577557E-02-1.31476676E-05 2.37966668E-09-1.53494173E-13 2 -1.09657993E+05-6.20450540E+01 4.32501782E+00 7.47563126E-02-5.59972304E-05 3 1.49550088E-08 7.40438800E-13-1.05878439E+05 1.43084221E+01 4 OME2-KET37 C 4H 8O 6 G 300.00 4000.00 1000.00 1 ! Cai2020 2.03965047E+01 2.96127068E-02-1.42298548E-05 2.71655530E-09-1.80542990E-13 2 -1.09543963E+05-6.65493855E+01 5.06404455E+00 7.36994209E-02-5.42352413E-05 3 1.17957276E-08 1.99141945E-12-1.05623917E+05 1.17100949E+01 4 OME2-CY4A C 4H 8O 4 G 300.00 4000.00 1000.00 1 ! 000000 2.65870796E+01 9.63738823E-03-1.63002392E-06 3.91454761E-10-4.34931473E-14 2 -7.70666791E+04-1.14053694E+02 5.63160696E-01 4.67469314E-02 5.37719913E-05 3 -1.18188937E-07 5.20584975E-11-6.88400597E+04 2.74040301E+01 4 OME2-CY4B C 4H 8O 4 G 300.00 4000.00 1000.00 1 ! 000000 2.56749089E+01 2.31219455E-02-1.34337310E-05 2.53282760E-09-1.64174549E-13 2 -8.31106590E+04-1.19130927E+02 3.30380986E+00 4.28876161E-02-1.10884243E-05 3 -3.48464036E-09 1.18547726E-12-6.87217653E+04 1.73356775E+01 4 OME2-CY6A C 4H 8O 4 G 300.00 4000.00 1000.00 1 ! 000000 3.49128742E+01-1.39410922E-02 1.79273983E-05-3.92068768E-09 2.71303035E-13 2 -9.03307104E+04-1.64293888E+02 1.16713563E+00 1.70014151E-02 1.71071290E-04 3 -2.73791533E-07 1.20050608E-10-7.95853563E+04 2.13182308E+01 4 OME3*-1OO C 5H 11O 6 G 300.00 4000.00 1000.00 1 ! cai2020 2.20373296E+01 3.71915405E-02-1.84056748E-05 3.57488268E-09-2.39952083E-13 2 -8.42965515E+04-6.93152981E+01 5.94599042E+00 8.28644215E-02-5.85945129E-05 3 1.12978652E-08 2.64436415E-12-8.01529823E+04 1.29658670E+01 4 ! ================================================================= ! OME3 LOW-T ! ================================================================= ! cai2020 OME3*-3OO C 5H 11O 6 G 300.00 4000.00 1000.00 1 2.09841101E+01 3.79365894E-02-1.73234876E-05 3.23799406E-09-2.12903265E-13 2 -8.44105814E+04-6.48109666E+01 5.20696369E+00 8.39213133E-02-6.03565020E-05 3 1.44571464E-08 1.39338349E-12-8.04075042E+04 1.55641942E+01 4 OME3*-5OO C 5H 11O 6 G 300.00 4000.00 1000.00 1 ! cai2020 2.09841101E+01 3.79365894E-02-1.73234876E-05 3.23799406E-09-2.12903265E-13 2 -8.44105814E+04-6.48109666E+01 5.20696369E+00 8.39213133E-02-6.03565020E-05 3 1.44571464E-08 1.39338349E-12-8.04075042E+04 1.55641942E+01 4 OME3-1OOH-3* C 5H 11O 6 G 300.00 4000.00 1000.00 1 ! cai2020 2.38270607E+01 3.57658361E-02-1.81354175E-05 3.55693506E-09-2.39902526E-13 2 -7.84207924E+04-7.82387396E+01 5.93050736E+00 8.55391262E-02-5.97472918E-05 3 9.04538502E-09 4.00678783E-12-7.37617099E+04 1.35277626E+01 4 OME3-1OOH-5* C 5H 11O 6 G 300.00 4000.00 1000.00 1 ! cai2020 2.38270607E+01 3.57658361E-02-1.81354175E-05 3.55693506E-09-2.39902526E-13 2 -7.84207924E+04-7.82387396E+01 5.93050736E+00 8.55391262E-02-5.97472918E-05 3 9.04538502E-09 4.00678783E-12-7.37617099E+04 1.35277626E+01 4 OME3-3OOH-1* C 5H 11O 6 G 300.00 4000.00 1000.00 1 ! cai2020 2.43070526E+01 3.46443304E-02-1.62130737E-05 3.06545607E-09-2.02782034E-13 2 -8.11448977E+04-8.28578289E+01 4.98234471E+00 8.76416276E-02-5.88906356E-05 3 6.72569113E-09 5.14195851E-12-7.60769914E+04 1.64177440E+01 4 OME3-3OOH-5* C 5H 11O 6 G 300.00 4000.00 1000.00 1 ! cai2020 2.27738412E+01 3.65108851E-02-1.70532303E-05 3.22004644E-09-2.12853709E-13 2 -7.85348222E+04-7.37344081E+01 5.19148063E+00 8.65960180E-02-6.15092808E-05 3 1.22046663E-08 2.75580718E-12-7.40162317E+04 1.61260897E+01 4 OME3-3OOH-7* C 5H 11O 6 G 300.00 4000.00 1000.00 1 ! cai2020 2.27738412E+01 3.65108851E-02-1.70532303E-05 3.22004644E-09-2.12853709E-13 2 -7.85348222E+04-7.37344081E+01 5.19148063E+00 8.65960180E-02-6.15092808E-05 3 1.22046663E-08 2.75580718E-12-7.40162317E+04 1.61260897E+01 4 OME3-5OOH-1* C 5H 11O 6 G 300.00 4000.00 1000.00 1 ! cai2020 2.43070526E+01 3.46443304E-02-1.62130737E-05 3.06545607E-09-2.02782034E-13 2 -8.11448977E+04-8.28578289E+01 4.98234471E+00 8.76416276E-02-5.88906356E-05 3 6.72569113E-09 5.14195851E-12-7.60769914E+04 1.64177440E+01 4 OME3-5OOH-3* C 5H 11O 6 G 300.00 4000.00 1000.00 1 ! cai2020 2.27738412E+01 3.65108851E-02-1.70532303E-05 3.22004644E-09-2.12853709E-13 2 -7.85348222E+04-7.37344081E+01 5.19148063E+00 8.65960180E-02-6.15092808E-05 3 1.22046663E-08 2.75580718E-12-7.40162317E+04 1.61260897E+01 4 OME3-1OOH-3OO C 5H 11O 8 G 300.00 4000.00 1000.00 1 ! cai2020 2.60115118E+01 3.95182329E-02-1.92321834E-05 3.70178510E-09-2.47242326E-13 2 -9.95474864E+04-8.52337813E+01 5.63261620E+00 1.06754094E-01-9.84499364E-05 3 4.19442075E-08-6.12887519E-12-9.47648826E+04 1.66345921E+01 4 OME3-1OOH-5OO C 5H 11O 8 G 300.00 4000.00 1000.00 1 ! cai2020 2.60115118E+01 3.95182329E-02-1.92321834E-05 3.70178510E-09-2.47242326E-13 2 -9.95474864E+04-8.52337813E+01 5.63261620E+00 1.06754094E-01-9.84499364E-05 3 4.19442075E-08-6.12887519E-12-9.47648826E+04 1.66345921E+01 4 OME3-3OOH-1OO C 5H 11O 8 G 300.00 4000.00 1000.00 1 ! cai2020 2.60115118E+01 3.95182329E-02-1.92321834E-05 3.70178510E-09-2.47242326E-13 2 -9.95474864E+04-8.52337813E+01 5.63261620E+00 1.06754094E-01-9.84499364E-05 3 4.19442075E-08-6.12887519E-12-9.47648826E+04 1.66345921E+01 4 OME3-3OOH-5OO C 5H 11O 8 G 300.00 4000.00 1000.00 1 ! cai2020 2.49582923E+01 4.02632818E-02-1.81499962E-05 3.36489648E-09-2.20193509E-13 2 -9.96615162E+04-8.07294499E+01 4.89358946E+00 1.07810986E-01-1.00211925E-04 3 4.51034888E-08-7.37985584E-12-9.50194045E+04 1.92329193E+01 4 OME3-3OOH-7OO C 5H 11O 8 G 300.00 4000.00 1000.00 1 ! cai2020 2.49582923E+01 4.02632818E-02-1.81499962E-05 3.36489648E-09-2.20193509E-13 2 -9.96615162E+04-8.07294499E+01 4.89358946E+00 1.07810986E-01-1.00211925E-04 3 4.51034888E-08-7.37985584E-12-9.50194045E+04 1.92329193E+01 4 OME3-5OOH-1OO C 5H 11O 8 G 300.00 4000.00 1000.00 1 ! cai2020 2.60115118E+01 3.95182329E-02-1.92321834E-05 3.70178510E-09-2.47242326E-13 2 -9.95474864E+04-8.52337813E+01 5.63261620E+00 1.06754094E-01-9.84499364E-05 3 4.19442075E-08-6.12887519E-12-9.47648826E+04 1.66345921E+01 4 OME3-5OOH-3OO C 5H 11O 8 G 300.00 4000.00 1000.00 1 ! cai2020 2.49582923E+01 4.02632818E-02-1.81499962E-05 3.36489648E-09-2.20193509E-13 2 -9.96615162E+04-8.07294499E+01 4.89358946E+00 1.07810986E-01-1.00211925E-04 3 4.51034888E-08-7.37985584E-12-9.50194045E+04 1.92329193E+01 4 OME3-KET13 C 5H 10O 7 G 300.00 4000.00 1000.00 1 ! cai2020 2.44882608E+01 3.64728956E-02-1.80634690E-05 3.49993181E-09-2.34491535E-13 2 -1.24372773E+05-8.16744424E+01 5.63923212E+00 9.12845832E-02-6.90939032E-05 3 1.65203006E-08 1.81291746E-12-1.19584018E+05 1.43815890E+01 4 OME3-KET15 C 5H 10O 7 G 300.00 4000.00 1000.00 1 ! cai2020 2.44882608E+01 3.64728956E-02-1.80634690E-05 3.49993181E-09-2.34491535E-13 2 -1.24372773E+05-8.16744424E+01 5.63923212E+00 9.12845832E-02-6.90939032E-05 3 1.65203006E-08 1.81291746E-12-1.19584018E+05 1.43815890E+01 4 OME3-KET31 C 5H 10O 7 G 300.00 4000.00 1000.00 1 ! cai2020 2.47790627E+01 3.63958007E-02-1.79545987E-05 3.47161012E-09-2.32324987E-13 2 -1.30687130E+05-8.48270407E+01 5.56096813E+00 9.23835048E-02-7.02941443E-05 3 1.70583933E-08 1.75083053E-12-1.25809699E+05 1.30842058E+01 4 OME3-KET35 C 5H 10O 7 G 300.00 4000.00 1000.00 1 ! cai2020 2.37258432E+01 3.71408496E-02-1.68724115E-05 3.13472149E-09-2.05276170E-13 2 -1.30801160E+05-8.03227093E+01 4.82194139E+00 9.34403966E-02-7.20561334E-05 3 2.02176746E-08 4.99849874E-13-1.26064221E+05 1.56825330E+01 4 OME3-KET37 C 5H 10O 7 G 300.00 4000.00 1000.00 1 ! cai2020 2.37258432E+01 3.71408496E-02-1.68724115E-05 3.13472149E-09-2.05276170E-13 2 -1.30801160E+05-8.03227093E+01 4.82194139E+00 9.34403966E-02-7.20561334E-05 3 2.02176746E-08 4.99849874E-13-1.26064221E+05 1.56825330E+01 4 OME3-KET51 C 5H 10O 7 G 300.00 4000.00 1000.00 1 ! cai2020 2.47790627E+01 3.63958007E-02-1.79545987E-05 3.47161012E-09-2.32324987E-13 2 -1.30687130E+05-8.48270407E+01 5.56096813E+00 9.23835048E-02-7.02941443E-05 3 1.70583933E-08 1.75083053E-12-1.25809699E+05 1.30842058E+01 4 OME3-KET53 C 5H 10O 7 G 300.00 4000.00 1000.00 1 ! cai2020 2.37258432E+01 3.71408496E-02-1.68724115E-05 3.13472149E-09-2.05276170E-13 2 -1.30801160E+05-8.03227093E+01 4.82194139E+00 9.34403966E-02-7.20561334E-05 3 2.02176746E-08 4.99849874E-13-1.26064221E+05 1.56825330E+01 4 OME3-CY4A C 5H 10O 5 G 300.00 4000.00 1000.00 1 ! cai2020 3.89006579E+01 2.73669464E-03 3.30424030E-06-5.74880692E-10 1.94269422E-14 2 -1.01392845E+05-1.77893691E+02-1.02250335E+00 6.98971502E-02 6.05986994E-05 3 -1.58236717E-07 7.31778315E-11-8.93638539E+04 3.63428339E+01 4 OME3-CY4B C 5H 10O 5 G 300.00 4000.00 1000.00 1 ! cai2020 2.11354688E+01 3.75204705E-02-1.82067184E-05 3.46620859E-09-2.36534399E-13 2 -9.72362720E+04-8.26350484E+01 5.20980191E-01 7.97870758E-02-5.07044791E-05 3 1.45714240E-08-1.65962256E-12-8.91929074E+04 3.05944248E+01 4 OME3-CY6A C 5H 10O 5 G 300.00 4000.00 1000.00 1 ! cai2020 4.72743001E+01-2.09207943E-02 2.29062573E-05-4.89739029E-09 3.35072610E-13 2 -1.14677708E+05-2.28404612E+02-4.18706379E-01 4.01433736E-02 1.77983946E-04 3 -3.14050797E-07 1.41312549E-10-1.00109139E+05 3.02582781E+01 4 OME3-CY6B C 5H 10O 5 G 300.00 4000.00 1000.00 1 ! cai2020 1.97441204E+01 2.85439988E-02-6.35107275E-06 8.57595322E-10-5.61848307E-14 2 -1.05685397E+05-7.54486488E+01 3.73965741E-01 5.89707396E-02 3.40580641E-05 3 -9.53650911E-08 4.47555662E-11-9.99037604E+04 2.85968882E+01 4 OME4*-1OO C 6H 13O 7 G 300.00 4000.00 1000.00 1 ! cai2020 2.64198877E+01 4.39746344E-02-2.21304187E-05 4.32993749E-09-2.91734080E-13 2 -1.05439718E+05-8.75929533E+01 6.44291399E+00 1.01548505E-01-7.46534159E-05 3 1.65605309E-08 2.40377522E-12-1.00338765E+05 1.43399779E+01 4 OME4*-3OO C 6H 13O 7 G 300.00 4000.00 1000.00 1 ! cai2020 2.53666681E+01 4.47196833E-02-2.10482315E-05 3.99304887E-09-2.64685263E-13 2 -1.05553748E+05-8.30886218E+01 5.70388726E+00 1.02605397E-01-7.64154050E-05 3 1.97198122E-08 1.15279457E-12-1.00593286E+05 1.69383050E+01 4 ! ================================================================= ! OME4 LOW-T ! ================================================================= ! cai2020 OME4*-5OO C 6H 13O 7 G 300.00 4000.00 1000.00 1 2.53666681E+01 4.47196833E-02-2.10482315E-05 3.99304887E-09-2.64685263E-13 2 -1.05553748E+05-8.30886218E+01 5.70388726E+00 1.02605397E-01-7.64154050E-05 3 1.97198122E-08 1.15279457E-12-1.00593286E+05 1.69383050E+01 4 OME4-1OOH-3* C 6H 13O 7 G 300.00 4000.00 1000.00 1 ! cai2020 2.82096188E+01 4.25489301E-02-2.18601614E-05 4.31198988E-09-2.91684524E-13 2 -9.95639591E+04-9.65163948E+01 6.42743093E+00 1.04223210E-01-7.58061948E-05 3 1.43080507E-08 3.76619890E-12-9.39474921E+04 1.49018735E+01 4 OME4-1OOH-5* C 6H 13O 7 G 300.00 4000.00 1000.00 1 ! cai2020 2.82096188E+01 4.25489301E-02-2.18601614E-05 4.31198988E-09-2.91684524E-13 2 -9.95639591E+04-9.65163948E+01 6.42743093E+00 1.04223210E-01-7.58061948E-05 3 1.43080507E-08 3.76619890E-12-9.39474921E+04 1.49018735E+01 4 OME4-3OOH-1* C 6H 13O 7 G 300.00 4000.00 1000.00 1 ! cai2020 2.86896106E+01 4.14274244E-02-1.99378176E-05 3.82051089E-09-2.54564031E-13 2 -1.02288064E+05-1.01135484E+02 5.47926829E+00 1.06325712E-01-7.49495386E-05 3 1.19883568E-08 4.90136959E-12-9.62627736E+04 1.77918549E+01 4 OME4-3OOH-5* C 6H 13O 7 G 300.00 4000.00 1000.00 1 ! cai2020 2.71563992E+01 4.32939790E-02-2.07779742E-05 3.97510125E-09-2.64635707E-13 2 -9.96779890E+04-9.20120634E+01 5.68840420E+00 1.05280102E-01-7.75681838E-05 3 1.74673320E-08 2.51521825E-12-9.42020140E+04 1.75002006E+01 4 OME4-3OOH-7* C 6H 13O 7 G 300.00 4000.00 1000.00 1 ! cai2020 2.71563992E+01 4.32939790E-02-2.07779742E-05 3.97510125E-09-2.64635707E-13 2 -9.96779890E+04-9.20120634E+01 5.68840420E+00 1.05280102E-01-7.75681838E-05 3 1.74673320E-08 2.51521825E-12-9.42020140E+04 1.75002006E+01 4 OME4-5OOH-1* C 6H 13O 7 G 300.00 4000.00 1000.00 1 ! cai2020 2.86896106E+01 4.14274244E-02-1.99378176E-05 3.82051089E-09-2.54564031E-13 2 -1.02288064E+05-1.01135484E+02 5.47926829E+00 1.06325712E-01-7.49495386E-05 3 1.19883568E-08 4.90136959E-12-9.62627736E+04 1.77918549E+01 4 OME4-5OOH-3* C 6H 13O 7 G 300.00 4000.00 1000.00 1 ! cai2020 2.71563992E+01 4.32939790E-02-2.07779742E-05 3.97510125E-09-2.64635707E-13 2 -9.96779890E+04-9.20120634E+01 5.68840420E+00 1.05280102E-01-7.75681838E-05 3 1.74673320E-08 2.51521825E-12-9.42020140E+04 1.75002006E+01 4 OME4-5OOH-7* C 6H 13O 7 G 300.00 4000.00 1000.00 1 ! cai2020 2.71563992E+01 4.32939790E-02-2.07779742E-05 3.97510125E-09-2.64635707E-13 2 -9.96779890E+04-9.20120634E+01 5.68840420E+00 1.05280102E-01-7.75681838E-05 3 1.74673320E-08 2.51521825E-12-9.42020140E+04 1.75002006E+01 4 OME4-5OOH-9* C 6H 13O 7 G 300.00 4000.00 1000.00 1 ! cai2020 2.71563992E+01 4.32939790E-02-2.07779742E-05 3.97510125E-09-2.64635707E-13 2 -9.96779890E+04-9.20120634E+01 5.68840420E+00 1.05280102E-01-7.75681838E-05 3 1.74673320E-08 2.51521825E-12-9.42020140E+04 1.75002006E+01 4 OME4-1OOH-3OO C 6H 13O 9 G 300.00 4000.00 1000.00 1 ! cai2020 3.03940698E+01 4.63013268E-02-2.29569273E-05 4.45683991E-09-2.99024324E-13 2 -1.20690653E+05-1.03511437E+02 6.12953977E+00 1.25438178E-01-1.14508839E-04 3 4.72068732E-08-6.36946411E-12-1.14950665E+05 1.80087030E+01 4 OME4-1OOH-5OO C 6H 13O 9 G 300.00 4000.00 1000.00 1 ! cai2020 3.03940698E+01 4.63013268E-02-2.29569273E-05 4.45683991E-09-2.99024324E-13 2 -1.20690653E+05-1.03511437E+02 6.12953977E+00 1.25438178E-01-1.14508839E-04 3 4.72068732E-08-6.36946411E-12-1.14950665E+05 1.80087030E+01 4 OME4-3OOH-1OO C 6H 13O 9 G 300.00 4000.00 1000.00 1 ! cai2020 3.03940698E+01 4.63013268E-02-2.29569273E-05 4.45683991E-09-2.99024324E-13 2 -1.20690653E+05-1.03511437E+02 6.12953977E+00 1.25438178E-01-1.14508839E-04 3 4.72068732E-08-6.36946411E-12-1.14950665E+05 1.80087030E+01 4 OME4-3OOH-5OO C 6H 13O 9 G 300.00 4000.00 1000.00 1 ! cai2020 2.93408503E+01 4.70463757E-02-2.18747400E-05 4.11995129E-09-2.71975507E-13 2 -1.20804683E+05-9.90071051E+01 5.39051304E+00 1.26495069E-01-1.16270828E-04 3 5.03661545E-08-7.62044477E-12-1.15205187E+05 2.06070302E+01 4 OME4-3OOH-7OO C 6H 13O 9 G 300.00 4000.00 1000.00 1 ! cai2020 2.93408503E+01 4.70463757E-02-2.18747400E-05 4.11995129E-09-2.71975507E-13 2 -1.20804683E+05-9.90071051E+01 5.39051304E+00 1.26495069E-01-1.16270828E-04 3 5.03661545E-08-7.62044477E-12-1.15205187E+05 2.06070302E+01 4 OME4-5OOH-1OO C 6H 13O 9 G 300.00 4000.00 1000.00 1 ! cai2020 3.03940698E+01 4.63013268E-02-2.29569273E-05 4.45683991E-09-2.99024324E-13 2 -1.20690653E+05-1.03511437E+02 6.12953977E+00 1.25438178E-01-1.14508839E-04 3 4.72068732E-08-6.36946411E-12-1.14950665E+05 1.80087030E+01 4 OME4-5OOH-3OO C 6H 13O 9 G 300.00 4000.00 1000.00 1 ! cai2020 2.93408503E+01 4.70463757E-02-2.18747400E-05 4.11995129E-09-2.71975507E-13 2 -1.20804683E+05-9.90071051E+01 5.39051304E+00 1.26495069E-01-1.16270828E-04 3 5.03661545E-08-7.62044477E-12-1.15205187E+05 2.06070302E+01 4 OME4-5OOH-7OO C 6H 13O 9 G 300.00 4000.00 1000.00 1 ! cai2020 2.93408503E+01 4.70463757E-02-2.18747400E-05 4.11995129E-09-2.71975507E-13 2 -1.20804683E+05-9.90071051E+01 5.39051304E+00 1.26495069E-01-1.16270828E-04 3 5.03661545E-08-7.62044477E-12-1.15205187E+05 2.06070302E+01 4 OME4-5OOH-9OO C 6H 13O 9 G 300.00 4000.00 1000.00 1 ! cai2020 2.93408503E+01 4.70463757E-02-2.18747400E-05 4.11995129E-09-2.71975507E-13 2 -1.20804683E+05-9.90071051E+01 5.39051304E+00 1.26495069E-01-1.16270828E-04 3 5.03661545E-08-7.62044477E-12-1.15205187E+05 2.06070302E+01 4 OME4-KET13 C 6H 12O 8 G 300.00 4000.00 1000.00 1 ! cai2020 2.88708188E+01 4.32559895E-02-2.17882129E-05 4.25498663E-09-2.86273533E-13 2 -1.45515940E+05-9.99520977E+01 6.13615569E+00 1.09968667E-01-8.51528062E-05 3 2.17829663E-08 1.57232854E-12-1.39769800E+05 1.57556998E+01 4 OME4-KET15 C 6H 12O 8 G 300.00 4000.00 1000.00 1 ! cai2020 2.88708188E+01 4.32559895E-02-2.17882129E-05 4.25498663E-09-2.86273533E-13 2 -1.45515940E+05-9.99520977E+01 6.13615569E+00 1.09968667E-01-8.51528062E-05 3 2.17829663E-08 1.57232854E-12-1.39769800E+05 1.57556998E+01 4 OME4-KET31 C 6H 12O 8 G 300.00 4000.00 1000.00 1 ! cai2020 2.91616207E+01 4.31788946E-02-2.16793426E-05 4.22666493E-09-2.84106985E-13 2 -1.51830297E+05-1.03104696E+02 6.05789170E+00 1.11067589E-01-8.63530473E-05 3 2.23210590E-08 1.51024160E-12-1.45995482E+05 1.44583167E+01 4 OME4-KET35 C 6H 12O 8 G 300.00 4000.00 1000.00 1 ! cai2020 2.81084012E+01 4.39239435E-02-2.05971554E-05 3.88977631E-09-2.57058168E-13 2 -1.51944327E+05-9.86003645E+01 5.31886497E+00 1.12124481E-01-8.81150364E-05 3 2.54803403E-08 2.59260947E-13-1.46250004E+05 1.70566439E+01 4 OME4-KET37 C 6H 12O 8 G 300.00 4000.00 1000.00 1 ! cai2020 2.81084012E+01 4.39239435E-02-2.05971554E-05 3.88977631E-09-2.57058168E-13 2 -1.51944327E+05-9.86003645E+01 5.31886497E+00 1.12124481E-01-8.81150364E-05 3 2.54803403E-08 2.59260947E-13-1.46250004E+05 1.70566439E+01 4 OME4-KET51 C 6H 12O 8 G 300.00 4000.00 1000.00 1 ! cai2020 2.91616207E+01 4.31788946E-02-2.16793426E-05 4.22666493E-09-2.84106985E-13 2 -1.51830297E+05-1.03104696E+02 6.05789170E+00 1.11067589E-01-8.63530473E-05 3 2.23210590E-08 1.51024160E-12-1.45995482E+05 1.44583167E+01 4 OME4-KET53 C 6H 12O 8 G 300.00 4000.00 1000.00 1 ! cai2020 2.81084012E+01 4.39239435E-02-2.05971554E-05 3.88977631E-09-2.57058168E-13 2 -1.51944327E+05-9.86003645E+01 5.31886497E+00 1.12124481E-01-8.81150364E-05 3 2.54803403E-08 2.59260947E-13-1.46250004E+05 1.70566439E+01 4 OME4-KET57 C 6H 12O 8 G 300.00 4000.00 1000.00 1 ! cai2020 2.81084012E+01 4.39239435E-02-2.05971554E-05 3.88977631E-09-2.57058168E-13 2 -1.51944327E+05-9.86003645E+01 5.31886497E+00 1.12124481E-01-8.81150364E-05 3 2.54803403E-08 2.59260947E-13-1.46250004E+05 1.70566439E+01 4 OME4-KET59 C 6H 12O 8 G 300.00 4000.00 1000.00 1 ! cai2020 2.81084012E+01 4.39239435E-02-2.05971554E-05 3.88977631E-09-2.57058168E-13 2 -1.51944327E+05-9.86003645E+01 5.31886497E+00 1.12124481E-01-8.81150364E-05 3 2.54803403E-08 2.59260947E-13-1.46250004E+05 1.70566439E+01 4 OME4-CY4A C 6H 12O 6 G 300.00 4000.00 1000.00 1 ! cai2020 5.12457870E+01-4.21623100E-03 8.26804304E-06-1.54809323E-09 8.29111836E-14 2 -1.25732701E+05-2.41912108E+02-2.60794508E+00 9.30372177E-02 6.75028931E-05 3 -1.98459979E-07 9.44122565E-11-1.09887655E+05 4.52812767E+01 4 OME4-CY4B C 6H 12O 6 G 300.00 4000.00 1000.00 1 ! cai2020 2.74437497E+01 3.91760807E-02-1.75947288E-05 3.42324432E-09-2.44468428E-13 2 -1.18396720E+05-1.11501180E+02-2.02387266E+00 1.13830027E-01-8.06401939E-05 3 2.11729975E-08-2.45986222E-13-1.09672943E+05 4.30114551E+01 4 OME4-CY4C C 6H 12O 6 G 300.00 4000.00 1000.00 1 ! cai2020 2.74437497E+01 3.91760807E-02-1.75947288E-05 3.42324432E-09-2.44468428E-13 2 -1.18396720E+05-1.11501180E+02-2.02387266E+00 1.13830027E-01-8.06401939E-05 3 2.11729975E-08-2.45986222E-13-1.09672943E+05 4.30114551E+01 4 OME4-CY6A C 6H 12O 6 G 300.00 4000.00 1000.00 1 ! cai2020 5.96440024E+01-2.79146327E-02 2.78932953E-05-5.87602962E-09 3.99003118E-13 2 -1.39028155E+05-2.92561858E+02-2.00513379E+00 6.32908225E-02 1.84886304E-04 3 -3.54314899E-07 1.62587518E-10-1.20632897E+05 3.92004987E+01 4 OME4-CY6B C 6H 12O 6 G 300.00 4000.00 1000.00 1 ! cai2020 3.21274798E+01 2.15270842E-02-1.35078794E-06-1.24162583E-10 8.00367857E-15 2 -1.30041612E+05-1.39682812E+02-1.21249581E+00 8.21149054E-02 4.09936279E-05 3 -1.35713854E-07 6.60905891E-11-1.20427516E+05 3.75394356E+01 4 ! ================================================================= ! OME5 LOW-T ! ================================================================= ! RMG OME5*-1OO C 7H 15O 8 G 100.00 5000.00 910.97 1 7.70054604E+01-2.85214529E-02 2.42468856E-05-4.84119299E-09 3.14177217E-13 2 -1.45374908E+05-3.71911391E+02-6.05169437E+00 1.51627955E-01 3.14890987E-05 3 -2.32522979E-07 1.23826180E-10-1.22584852E+05 6.30762186E+01 4 OME5*-3OO C 7H 15O 8 G 100.00 5000.00 951.77 1 ! RMG 4.99413411E+01 2.01523199E-02-4.55485206E-06 8.06270184E-10-6.81679238E-14 2 -1.36578635E+05-2.20885919E+02-5.31177615E+00 1.71032323E-01-1.14162187E-04 3 -1.22044890E-08 2.69332620E-11-1.22377214E+05 6.22994438E+01 4 OME5*-5OO C 7H 15O 8 G 100.00 5000.00 951.77 1 ! RMG 4.99413411E+01 2.01523199E-02-4.55485206E-06 8.06270184E-10-6.81679238E-14 2 -1.36578635E+05-2.20885919E+02-5.31177615E+00 1.71032323E-01-1.14162187E-04 3 -1.22044890E-08 2.69332620E-11-1.22377214E+05 6.22994438E+01 4 OME5*-7OO C 7H 15O 8 G 100.00 5000.00 951.77 1 ! RMG 4.99413411E+01 2.01523199E-02-4.55485206E-06 8.06270184E-10-6.81679238E-14 2 -1.36578635E+05-2.21579066E+02-5.31177615E+00 1.71032323E-01-1.14162187E-04 3 -1.22044890E-08 2.69332620E-11-1.22377214E+05 6.16062967E+01 4 OME5-1OOH-3* C 7H 15O 8 G 100.00 5000.00 916.95 1 ! RMG 7.06311283E+01-1.47869366E-02 1.55737001E-05-3.13157238E-09 1.99075401E-13 2 -1.38542833E+05-3.35814267E+02-6.38517208E+00 1.71837203E-01-4.54150887E-05 3 -1.36407207E-07 8.49614176E-11-1.18140387E+05 6.33025858E+01 4 OME5-1OOH-5* C 7H 15O 8 G 100.00 5000.00 916.95 1 ! RMG 7.06311283E+01-1.47869366E-02 1.55737001E-05-3.13157238E-09 1.99075401E-13 2 -1.38542833E+05-3.35814267E+02-6.38517208E+00 1.71837203E-01-4.54150887E-05 3 -1.36407207E-07 8.49614176E-11-1.18140387E+05 6.33025858E+01 4 OME5-3OOH-1* C 7H 15O 8 G 100.00 5000.00 950.51 1 ! RMG 5.37380940E+01 1.56006380E-02-2.59113102E-06 4.73715211E-10-4.79494355E-14 2 -1.33386753E+05-2.41265709E+02-5.69029996E+00 1.76206410E-01-1.14827173E-04 3 -1.98521536E-08 3.13487774E-11-1.18046958E+05 6.36896020E+01 4 OME5-3OOH-5* C 7H 15O 8 G 100.00 5000.00 1260.14 1 ! RMG 4.73098973E+01 2.77471213E-02-9.77829179E-06 1.71649043E-09-1.17921493E-13 2 -1.31396518E+05-2.06009483E+02-6.20961186E+00 1.97631194E-01-2.11998462E-04 3 1.08699242E-07-2.13422677E-11-1.17908083E+05 6.45662243E+01 4 OME5-3OOH-7* C 7H 15O 8 G 100.00 5000.00 1260.14 1 ! RMG 4.73098973E+01 2.77471213E-02-9.77829179E-06 1.71649043E-09-1.17921493E-13 2 -1.31396518E+05-2.06009483E+02-6.20961186E+00 1.97631194E-01-2.11998462E-04 3 1.08699242E-07-2.13422677E-11-1.17908083E+05 6.45662243E+01 4 OME5-5OOH-1* C 7H 15O 8 G 100.00 5000.00 950.51 1 ! RMG 5.37380940E+01 1.56006380E-02-2.59113102E-06 4.73715211E-10-4.79494355E-14 2 -1.33386753E+05-2.41265709E+02-5.69029996E+00 1.76206410E-01-1.14827173E-04 3 -1.98521536E-08 3.13487774E-11-1.18046958E+05 6.36896020E+01 4 OME5-5OOH-3* C 7H 15O 8 G 100.00 5000.00 1260.14 1 ! RMG 4.73098973E+01 2.77471213E-02-9.77829179E-06 1.71649043E-09-1.17921493E-13 2 -1.31396518E+05-2.06009483E+02-6.20961186E+00 1.97631194E-01-2.11998462E-04 3 1.08699242E-07-2.13422677E-11-1.17908083E+05 6.45662243E+01 4 OME5-5OOH-7* C 7H 15O 8 G 100.00 5000.00 1260.14 1 ! RMG 4.73098973E+01 2.77471213E-02-9.77829179E-06 1.71649043E-09-1.17921493E-13 2 -1.31396518E+05-2.06009483E+02-6.20961186E+00 1.97631194E-01-2.11998462E-04 3 1.08699242E-07-2.13422677E-11-1.17908083E+05 6.45662243E+01 4 OME5-5OOH-9* C 7H 15O 8 G 100.00 5000.00 1260.14 1 ! RMG 4.73098973E+01 2.77471213E-02-9.77829179E-06 1.71649043E-09-1.17921493E-13 2 -1.31396518E+05-2.06009483E+02-6.20961186E+00 1.97631194E-01-2.11998462E-04 3 1.08699242E-07-2.13422677E-11-1.17908083E+05 6.45662243E+01 4 OME5-7OOH-3* C 7H 15O 8 G 100.00 5000.00 1260.14 1 ! RMG 4.73098973E+01 2.77471213E-02-9.77829179E-06 1.71649043E-09-1.17921493E-13 2 -1.31396518E+05-2.06009483E+02-6.20961186E+00 1.97631194E-01-2.11998462E-04 3 1.08699242E-07-2.13422677E-11-1.17908083E+05 6.45662243E+01 4 OME5-7OOH-5* C 7H 15O 8 G 100.00 5000.00 1260.14 1 ! RMG 4.73098973E+01 2.77471213E-02-9.77829179E-06 1.71649043E-09-1.17921493E-13 2 -1.31396518E+05-2.06009483E+02-6.20961186E+00 1.97631194E-01-2.11998462E-04 3 1.08699242E-07-2.13422677E-11-1.17908083E+05 6.45662243E+01 4 OME5-1OOH-3OO C 7H 15O 10 G 100.00 5000.00 935.64 1 ! RMG 6.48862391E+01 4.92006538E-03 3.86011865E-06-7.94399813E-10 3.76730219E-14 2 -1.55313051E+05-2.98092157E+02-7.02081135E+00 1.96594819E-01-1.17878742E-04 3 -4.62621097E-08 4.75126034E-11-1.36791238E+05 7.11065833E+01 4 OME5-1OOH-5OO C 7H 15O 10 G 100.00 5000.00 935.64 1 ! RMG 6.48862391E+01 4.92006538E-03 3.86011865E-06-7.94399813E-10 3.76730219E-14 2 -1.55313051E+05-2.98092157E+02-7.02081135E+00 1.96594819E-01-1.17878742E-04 3 -4.62621097E-08 4.75126034E-11-1.36791238E+05 7.11065833E+01 4 OME5-3OOH-1OO C 7H 15O 10 G 100.00 5000.00 935.64 1 ! RMG 6.48862391E+01 4.92006538E-03 3.86011865E-06-7.94399813E-10 3.76730219E-14 2 -1.55313051E+05-2.98092157E+02-7.02081135E+00 1.96594819E-01-1.17878742E-04 3 -4.62621097E-08 4.75126034E-11-1.36791238E+05 7.11065833E+01 4 OME5-3OOH-5OO C 7H 15O 10 G 100.00 5000.00 1121.30 1 ! RMG 3.68272162E+01 5.53125905E-02-2.59418451E-05 5.09064365E-09-3.64447650E-13 2 -1.46105224E+05-1.41471435E+02-5.47433991E+00 2.06211317E-01-2.27799894E-04 3 1.25102471E-07-2.71211937E-11-1.36618482E+05 6.74530427E+01 4 OME5-3OOH-7OO C 7H 15O 10 G 100.00 5000.00 1121.30 1 ! RMG 3.68272162E+01 5.53125905E-02-2.59418451E-05 5.09064365E-09-3.64447650E-13 2 -1.46105224E+05-1.41471435E+02-5.47433991E+00 2.06211317E-01-2.27799894E-04 3 1.25102471E-07-2.71211937E-11-1.36618482E+05 6.74530427E+01 4 OME5-5OOH-1OO C 7H 15O 10 G 100.00 5000.00 935.64 1 ! RMG 6.48862391E+01 4.92006538E-03 3.86011865E-06-7.94399813E-10 3.76730219E-14 2 -1.55313051E+05-2.98092157E+02-7.02081135E+00 1.96594819E-01-1.17878742E-04 3 -4.62621097E-08 4.75126034E-11-1.36791238E+05 7.11065833E+01 4 OME5-5OOH-3OO C 7H 15O 10 G 100.00 5000.00 1121.30 1 ! RMG 3.68272162E+01 5.53125905E-02-2.59418451E-05 5.09064365E-09-3.64447650E-13 2 -1.46105224E+05-1.41471435E+02-5.47433991E+00 2.06211317E-01-2.27799894E-04 3 1.25102471E-07-2.71211937E-11-1.36618482E+05 6.74530427E+01 4 OME5-5OOH-7OO C 7H 15O 10 G 100.00 5000.00 1121.30 1 ! RMG 3.68272162E+01 5.53125905E-02-2.59418451E-05 5.09064365E-09-3.64447650E-13 2 -1.46105224E+05-1.41471435E+02-5.47433991E+00 2.06211317E-01-2.27799894E-04 3 1.25102471E-07-2.71211937E-11-1.36618482E+05 6.74530427E+01 4 OME5-5OOH-9OO C 7H 15O 10 G 100.00 5000.00 1121.30 1 ! RMG 3.68272162E+01 5.53125905E-02-2.59418451E-05 5.09064365E-09-3.64447650E-13 2 -1.46105224E+05-1.41471435E+02-5.47433991E+00 2.06211317E-01-2.27799894E-04 3 1.25102471E-07-2.71211937E-11-1.36618482E+05 6.74530427E+01 4 OME5-7OOH-3OO C 7H 15O 10 G 100.00 5000.00 1121.30 1 ! RMG 3.68272162E+01 5.53125905E-02-2.59418451E-05 5.09064365E-09-3.64447650E-13 2 -1.46105224E+05-1.41471435E+02-5.47433991E+00 2.06211317E-01-2.27799894E-04 3 1.25102471E-07-2.71211937E-11-1.36618482E+05 6.74530427E+01 4 OME5-7OOH-5OO C 7H 15O 10 G 100.00 5000.00 1121.30 1 ! RMG 3.68272162E+01 5.53125905E-02-2.59418451E-05 5.09064365E-09-3.64447650E-13 2 -1.46105224E+05-1.41471435E+02-5.47433991E+00 2.06211317E-01-2.27799894E-04 3 1.25102471E-07-2.71211937E-11-1.36618482E+05 6.74530427E+01 4 OME5-KET13 C 7H 14O 9 G 100.00 5000.00 957.64 1 ! RMG 5.42480767E+01 1.72575484E-02-3.83250242E-06 7.89026180E-10-7.44623893E-14 2 -1.77231756E+05-2.44489623E+02-5.55557475E+00 1.69535256E-01-8.96039075E-05 3 -4.58384932E-08 3.98586193E-11-1.61306140E+05 6.47866843E+01 4 OME5-KET15 C 7H 14O 9 G 100.00 5000.00 957.64 1 ! RMG 5.42480767E+01 1.72575484E-02-3.83250242E-06 7.89026180E-10-7.44623893E-14 2 -1.77231756E+05-2.44489623E+02-5.55557475E+00 1.69535256E-01-8.96039075E-05 3 -4.58384932E-08 3.98586193E-11-1.61306140E+05 6.47866843E+01 4 OME5-KET31 C 7H 14O 9 G 100.00 5000.00 922.58 1 ! RMG 7.34035969E+01-1.75965658E-02 1.69781905E-05-3.29344053E-09 2.01524113E-13 2 -1.89416511E+05-3.51942386E+02-5.98394670E+00 1.52750149E-01 2.26785955E-05 3 -2.11669777E-07 1.12017101E-10-1.67369594E+05 6.47572315E+01 4 OME5-KET35 C 7H 14O 9 G 100.00 5000.00 993.16 1 ! RMG 4.69491760E+01 3.00594663E-02-1.12444211E-05 2.21856254E-09-1.69668898E-13 2 -1.80882322E+05-2.04360234E+02-5.28949988E+00 1.72606469E-01-1.24065853E-04 3 9.16552555E-09 1.53964945E-11-1.67159977E+05 6.41482726E+01 4 OME5-KET37 C 7H 14O 9 G 100.00 5000.00 993.16 1 ! RMG 4.69491760E+01 3.00594663E-02-1.12444211E-05 2.21856254E-09-1.69668898E-13 2 -1.80882322E+05-2.04360234E+02-5.28949988E+00 1.72606469E-01-1.24065853E-04 3 9.16552555E-09 1.53964945E-11-1.67159977E+05 6.41482726E+01 4 OME5-KET51 C 7H 14O 9 G 100.00 5000.00 922.58 1 ! RMG 7.34035969E+01-1.75965658E-02 1.69781905E-05-3.29344053E-09 2.01524113E-13 2 -1.89416511E+05-3.51942386E+02-5.98394670E+00 1.52750149E-01 2.26785955E-05 3 -2.11669777E-07 1.12017101E-10-1.67369594E+05 6.47572315E+01 4 OME5-KET53 C 7H 14O 9 G 100.00 5000.00 993.16 1 ! RMG 4.69491760E+01 3.00594663E-02-1.12444211E-05 2.21856254E-09-1.69668898E-13 2 -1.80882322E+05-2.04360234E+02-5.28949988E+00 1.72606469E-01-1.24065853E-04 3 9.16552555E-09 1.53964945E-11-1.67159977E+05 6.41482726E+01 4 OME5-KET57 C 7H 14O 9 G 100.00 5000.00 993.16 1 ! RMG 4.69491760E+01 3.00594663E-02-1.12444211E-05 2.21856254E-09-1.69668898E-13 2 -1.80882322E+05-2.04360234E+02-5.28949988E+00 1.72606469E-01-1.24065853E-04 3 9.16552555E-09 1.53964945E-11-1.67159977E+05 6.41482726E+01 4 OME5-KET59 C 7H 14O 9 G 100.00 5000.00 993.16 1 ! RMG 4.69491760E+01 3.00594663E-02-1.12444211E-05 2.21856254E-09-1.69668898E-13 2 -1.80882322E+05-2.04360234E+02-5.28949988E+00 1.72606469E-01-1.24065853E-04 3 9.16552555E-09 1.53964945E-11-1.67159977E+05 6.41482726E+01 4 OME5-KET73 C 7H 14O 9 G 100.00 5000.00 993.16 1 ! RMG 4.69491760E+01 3.00594663E-02-1.12444211E-05 2.21856254E-09-1.69668898E-13 2 -1.80882322E+05-2.04360234E+02-5.28949988E+00 1.72606469E-01-1.24065853E-04 3 9.16552555E-09 1.53964945E-11-1.67159977E+05 6.41482726E+01 4 OME5-KET75 C 7H 14O 9 G 100.00 5000.00 993.16 1 ! RMG 4.69491760E+01 3.00594663E-02-1.12444211E-05 2.21856254E-09-1.69668898E-13 2 -1.80882322E+05-2.04360234E+02-5.28949988E+00 1.72606469E-01-1.24065853E-04 3 9.16552555E-09 1.53964945E-11-1.67159977E+05 6.41482726E+01 4 OME5-CY4A C 7H 14O 7 G 100.00 5000.00 927.03 1 ! RMG 6.36069662E+01-1.11960380E-02 1.32471793E-05-2.52489878E-09 1.46691632E-13 2 -1.50079421E+05-3.06021098E+02-4.19418020E+00 1.16183873E-01 7.44001257E-05 3 -2.38704189E-07 1.15672238E-10-1.30411422E+05 5.42227202E+01 4 OME5-CY4B C 7H 14O 7 G 100.00 5000.00 1014.82 1 ! RMG 3.74381302E+01 3.59933615E-02-1.47140894E-05 2.92670102E-09-2.19573913E-13 2 -1.41671309E+05-1.62137642E+02-3.49885621E+00 1.35968065E-01-7.17585311E-05 3 -1.92003807E-08 1.99140397E-11-1.30201811E+05 5.15348512E+01 4 OME5-CY4C C 7H 14O 7 G 100.00 5000.00 1014.82 1 ! RMG 3.74381302E+01 3.59933615E-02-1.47140894E-05 2.92670102E-09-2.19573913E-13 2 -1.41671309E+05-1.62137642E+02-3.49885621E+00 1.35968065E-01-7.17585311E-05 3 -1.92003807E-08 1.99140397E-11-1.30201811E+05 5.15348512E+01 4 OME5-CY6A C 7H 14O 7 G 100.00 5000.00 895.79 1 ! RMG 7.20148978E+01-3.49102974E-02 3.28813014E-05-6.85488278E-09 4.62950425E-13 2 -1.63379161E+05-3.56725929E+02-3.59052627E+00 8.64241287E-02 1.91848727E-04 3 -3.94675662E-07 1.83913939E-10-1.41156698E+05 4.81391220E+01 4 OME5-CY6B C 7H 14O 7 G 100.00 5000.00 908.43 1 ! RMG 4.45108281E+01 1.45101896E-02 3.64948497E-06-1.10591760E-09 7.21919440E-14 2 -1.54397822E+05-2.03916913E+02-2.79895146E+00 1.05258996E-01 4.79294847E-05 3 -1.76063043E-07 8.74258174E-11-1.40951273E+05 4.64819622E+01 4 OME5-CY6C C 7H 14O 7 G 100.00 5000.00 908.43 1 ! RMG 4.45108281E+01 1.45101896E-02 3.64948497E-06-1.10591760E-09 7.21919440E-14 2 -1.54397822E+05-2.03916913E+02-2.79895146E+00 1.05258996E-01 4.79294847E-05 3 -1.76063043E-07 8.74258174E-11-1.40951273E+05 4.64819622E+01 4 ! ================================================================= ! n-heptane LOW-T ! ================================================================= ! Seidel2015 NC7-OO C 7H 15O 2 G 298.00 5000.00 1392.00 1 2.52622020E+01 3.46652050E-02-1.18812590E-05 1.84687320E-09-1.07234170E-13 2 -2.93375180E+04-9.94929010E+01 1.51378170E+00 8.85572750E-02-5.92457150E-05 3 2.11801860E-08-3.20741720E-12-2.08142510E+04 2.88082250E+01 4 NC7-OOH C 7H 15O 2 G 298.00 5000.00 1389.00 1 ! Seidel2015 2.74034780E+01 3.27527890E-02-1.12991770E-05 1.76444650E-09-1.02786940E-13 2 -2.48636650E+04-1.10201980E+02 8.49786010E-01 9.25107200E-02-6.25359830E-05 3 2.17880390E-08-3.12720400E-12-1.53640680E+04 3.32997490E+01 4 NC7-OOH-OO C 7H 15O 4 G 298.00 5000.00 1390.00 1 ! Seidel2015 3.28358300E+01 3.32767280E-02-1.15833280E-05 1.81958640E-09-1.06434420E-13 2 -4.52873000E+04-1.35975710E+02 1.40912480E+00 1.10720830E-01-8.71178070E-05 3 3.63662750E-08-6.28350690E-12-3.46304790E+04 3.16223380E+01 4 NC7-KET C 7H 14O 3 G 298.00 5000.00 1385.00 1 ! Seidel2015 3.07082730E+01 2.92465420E-02-9.95807580E-06 1.54315780E-09-8.94718150E-14 2 -5.87615590E+04-1.27058900E+02-9.64230110E-01 1.08158990E-01-8.67775770E-05 3 3.61807460E-08-6.14661800E-12-4.82404880E+04 4.13251140E+01 4 ! ================================================================= ! iso-octane LOW-T ! ================================================================= ! Jerzembeck2009 BXC8H17O2 IC8-OO C 8H 17O 2 G 300.00 5000.00 1000.00 1 1.34845441E+01 6.76573864E-02-2.98268508E-05 4.85679537E-09 0.00000000E+00 2 -3.03331612E+04-3.87880952E+01-3.07002356E+00 1.22640438E-01-9.72202764E-05 3 4.09127625E-08-7.09102547E-12-2.64014308E+04 4.40345691E+01 4 ! Jerzembeck2009 AC8H16OOHXB IC8-OOH C 8H 17O 2 G 300.00 5000.00 1000.00 1 1.15649605E+01 7.29249058E-02-3.42716667E-05 5.92227625E-09 0.00000000E+00 2 -2.10072467E+04-2.47674065E+01-2.06912730E+00 1.16142139E-01-8.44026727E-05 3 3.10689399E-08-4.59880303E-12-1.76383455E+04 4.40292848E+01 4 ! Jerzembeck2009 BC8H16OOHXCO2 IC8-OOH-O2 C 8H 17O 4 G 300.00 5000.00 1000.00 1 1.89463956E+01 6.87303492E-02-3.07531419E-05 5.05161904E-09 0.00000000E+00 2 -4.46414006E+04-6.35778982E+01-1.49381512E+00 1.36761538E-01-1.14348621E-04 3 4.99098535E-08-8.85373352E-12-3.97954365E+04 3.86453145E+01 4 ! Jerzembeck2009 IC8KETBC IC8-KET C 8H 16O 3 G 300.00 5000.00 1000.00 1 1.38396174E+01 7.20565444E-02-3.39555184E-05 5.83280281E-09 0.00000000E+00 2 -6.00854086E+04-4.02844065E+01-3.14440571E+00 1.26997795E-01-9.92838921E-05 3 3.96018910E-08-6.39794193E-12-5.59585699E+04 4.51031280E+01 4 ! Jerzembeck2009 IC8ETERAC 2,2,4,4-tetramethyl-tetrahydrofuran IC8-CY C 8H 16O 1 G 300.00 5000.00 1000.00 1 8.17820673E+00 7.09577000E-02-3.25058315E-05 5.50320325E-09 0.00000000E+00 2 -4.48966268E+04-1.99022795E+01-9.59187284E+00 1.28236477E-01-1.00326484E-04 3 4.03884956E-08-6.57333725E-12-4.05657072E+04 6.94955343E+01 4 ! =============================================================================== ! NOx Glarborg2018 ! =============================================================================== NO N 1O 1 G 200.00 6000.00 1000.00 1 3.25487317E+00 1.19869941E-03-4.33028500E-07 7.02943336E-11-4.09788575E-15 2 9.90699836E+03 6.40395140E+00 4.08517990E+00-3.64693188E-03 8.49607612E-06 3 -6.62405734E-09 1.77647373E-12 9.84061267E+03 2.83578236E+00 4 HCN C 1H 1N 1 G 200.00 6000.00 1000.00 1 3.79525127E+00 3.16330147E-03-1.07316905E-06 1.67851828E-10-9.83948026E-15 2 1.42249758E+04 1.61357326E+00 2.10571670E+00 1.11841419E-02-1.62402411E-05 3 1.31663215E-08-4.17254301E-12 1.45427041E+04 9.55501287E+00 4 NH3 H 3N 1 G 200.00 4000.00 1000.00 1 2.36074311E+00 6.31850146E-03-2.28966806E-06 4.11767411E-10-2.90836787E-14 2 -6.41596473E+03 8.02154329E+00 4.14027871E+00-3.58489142E-03 1.89475904E-05 3 -1.98833970E-08 7.15267961E-12-6.68545158E+03-1.66754883E-02 4 NH2 H 2N 1 G 200.00 3000.00 1000.00 1 2.62499312E+00 3.39841177E-03-1.01630968E-06 1.25510796E-10-2.66500843E-15 2 2.15419104E+04 7.73537416E+00 4.06463329E+00-1.10021454E-03 4.25849068E-06 3 -2.68223583E-09 5.89267407E-13 2.11768668E+04 4.39850770E-01 4 NH H 1N 1 G 200.00 6000.00 1000.00 1 2.79498941E+00 1.29259567E-03-3.85559094E-07 6.26027608E-11-3.70421913E-15 2 4.23408998E+04 5.68413752E+00 3.45887003E+00 4.93904408E-04-1.87862560E-06 3 2.85542239E-09-1.16864671E-12 4.21088372E+04 2.00373292E+00 4 N N 1 G 200.00 6000.00 1000.00 1 2.41604245E+00 1.74663766E-04-1.18864562E-07 3.01850054E-11-2.03260159E-15 2 5.61051512E+04 4.64905706E+00 2.49976643E+00 5.02149594E-07 1.93091211E-09 3 -4.94632629E-12 2.74089506E-15 5.60760710E+04 4.19499326E+00 4 NNH H 1N 2 G 200.00 6000.00 1000.00 1 3.42744423E+00 3.23295234E-03-1.17296299E-06 1.90508356E-10-1.14491506E-14 2 2.88067740E+04 6.39209233E+00 4.25474632E+00-3.45098298E-03 1.37788699E-05 3 -1.33263744E-08 4.41023397E-12 2.88323793E+04 3.28551762E+00 4 N2H4 H 4N 2 G 200.00 6000.00 1000.00 1 ! HYDRAZINE 4.93957357E+00 8.75017187E-03-2.99399058E-06 4.67278418E-10-2.73068599E-14 2 9.28265548E+03-2.69439772E+00 3.83472149E+00-6.49129555E-04 3.76848463E-05 3 -5.00709182E-08 2.03362064E-11 1.00893925E+04 5.75272030E+00 4 N2H3 H 3N 2 G 200.00 6000.00 1000.00 1 ! Rad. 4.04483566E+00 7.31130186E-03-2.47625799E-06 3.83733021E-10-2.23107573E-14 2 2.53241420E+04 2.88423392E+00 3.42125505E+00 1.34901590E-03 2.23459071E-05 3 -2.99727732E-08 1.20978970E-11 2.58198956E+04 7.83176309E+00 4 N2H2 H 2N 2 G 200.00 6000.00 1000.00 1 ! equil & trans 1.31115117E+00 9.00187208E-03-3.14911824E-06 4.81449581E-10-2.71897891E-14 2 2.33863341E+04 1.64091067E+01 4.91066031E+00-1.07791880E-02 3.86516489E-05 3 -3.86501698E-08 1.34852134E-11 2.28241901E+04 9.10273396E-02 4 H2NN H 2N 2 G 200.00 6000.00 1000.00 1 ! Isodiazene 3.05903670E+00 6.18382347E-03-2.22171165E-06 3.58539206E-10-2.14532905E-14 2 3.48530149E+04 6.69893515E+00 4.53204001E+00-7.32418578E-03 3.00803713E-05 3 -3.04000551E-08 1.04700639E-11 3.49580003E+04 1.51074195E+00 4 NH2OH H 3N 1O 1 G 200.00 6000.00 1000.00 1 3.88112502E+00 8.15708448E-03-2.82615576E-06 4.37930933E-10-2.52724604E-14 2 -6.86018419E+03 3.79156136E+00 3.21016092E+00 6.19671676E-03 1.10594948E-05 3 -1.96668262E-08 8.82516590E-12-6.58148481E+03 7.93293571E+00 4 H2NO H 2N 1O 1 G 200.00 6000.00 1000.00 1 ! RADICAL 3.75555914E+00 5.16219354E-03-1.76387387E-06 2.75052692E-10-1.60643143E-14 2 6.51826177E+03 4.30933053E+00 3.93201139E+00-1.64028165E-04 1.39161409E-05 3 -1.62747853E-08 6.00352834E-12 6.71178975E+03 4.58837038E+00 4 HNOH H 2N 1O 1 G 200.00 6000.00 1000.00 1 ! trans & Equ 3.98321933E+00 4.88846374E-03-1.65086637E-06 2.55371446E-10-1.48308561E-14 2 1.05780106E+04 3.62582838E+00 3.95608248E+00-3.02611020E-03 2.56874396E-05 3 -3.15645120E-08 1.24084574E-11 1.09199790E+04 5.55950983E+00 4 HNO H 1N 1O 1 G 200.00 6000.00 1000.00 1 3.24129053E+00 2.72377193E-03-1.60633296E-07-9.79134982E-11 1.17103944E-14 2 1.17745744E+04 7.27913637E+00 4.55326160E+00-5.84531688E-03 1.88853744E-05 3 -1.76039893E-08 5.72889621E-12 1.16315603E+04 1.66850841E+00 4 NO2 N 1O 2 G 200.00 6000.00 1000.00 1 4.90482285E+00 2.14474498E-03-8.12654059E-07 1.55511957E-10-1.04113963E-14 2 2.28958979E+03-2.33567018E-01 3.78712696E+00-4.29576834E-04 1.37383818E-05 3 -1.74264140E-08 6.71249644E-12 2.89500124E+03 6.96592162E+00 4 HONO H 1N 1O 2 G 200.00 6000.00 1000.00 1 5.79144641E+00 3.64630732E-03-1.29112765E-06 2.06498233E-10-1.22138679E-14 2 -1.15974343E+04-4.07145349E+00 3.16416438E+00 8.50517773E-03 5.48561573E-07 3 -8.27656474E-09 4.39957151E-12-1.07744086E+04 1.00231941E+01 4 HNO2 H 1N 1O 2 G 200.00 6000.00 1000.00 1 4.66358504E+00 4.89854351E-03-1.79694193E-06 2.94420361E-10-1.78235577E-14 2 -7.25216334E+03-3.06053640E-02 4.03779347E+00-4.46123109E-03 3.19440815E-05 3 -3.79359490E-08 1.44570885E-11-6.53088236E+03 5.90620097E+00 4 NO3 N 1O 3 G 200.00 6000.00 1000.00 1 7.37569146E+00 2.21733003E-03-5.75695789E-07 6.69775424E-11-2.58934700E-15 2 6.22445577E+03-1.24945323E+01 3.35586850E+00 1.06545436E-02-2.86690494E-06 3 -5.14711611E-09 3.08532286E-12 7.47534931E+03 8.94786516E+00 4 HONO2 H 1N 1O 3 G 200.00 6000.00 1000.00 1 8.03061257E+00 4.46368336E-03-1.72272779E-06 2.91611606E-10-1.80487362E-14 2 -1.93033764E+04-1.62543421E+01 1.55975056E+00 2.01502169E-02-1.15217296E-05 3 -2.31891230E-09 3.17580552E-12-1.73955871E+04 1.77294677E+01 4 N2O N 2O 1 G 200.00 6000.00 1000.00 1 4.80641382E+00 2.65307443E-03-9.70797397E-07 1.62590150E-10-9.96738154E-15 2 8.19798219E+03-2.10607801E+00 2.13942290E+00 1.21800874E-02-1.59189415E-05 3 1.20920039E-08-3.85125915E-12 8.87008622E+03 1.12477534E+01 4 HNC C 1H 1N 1 G 200.00 6000.00 1000.00 1 4.17272154E+00 2.66569898E-03-8.92300150E-07 1.37331005E-10-7.95545718E-15 2 2.17977474E+04 2.15196203E-01 2.36665269E+00 1.49943353E-02-3.03605651E-05 3 2.99845678E-08-1.09094949E-11 2.19807517E+04 7.87287988E+00 4 CN C 1N 1 G 200.00 6000.00 1000.00 1 3.73483746E+00 5.83996018E-05 2.90443997E-07-6.74403810E-11 4.33381923E-15 2 5.17018679E+04 2.85162570E+00 3.62920077E+00-1.07172764E-03 2.42398215E-06 3 -5.85516328E-10-3.75364456E-13 5.18668474E+04 3.91231279E+00 4 HNCO C 1H 1N 1O 1G 200.00 6000.00 1000.00 1 ! Isocyanic 5.30045051E+00 4.02250821E-03-1.40962280E-06 2.23855342E-10-1.32499966E-14 2 -1.61995274E+04-3.11770684E+00 2.24009031E+00 1.45600497E-02-1.54352330E-05 3 8.55535028E-09-1.79631611E-12-1.54589951E+04 1.21663775E+01 4 HOCN C 1H 1N 1O 1G 200.00 6000.00 1000.00 1 ! Cyanic Acid 5.28767714E+00 4.01746511E-03-1.40407465E-06 2.22562614E-10-1.31562375E-14 2 -3.77409807E+03-2.64470976E+00 2.88943546E+00 1.16487242E-02-1.08005006E-05 3 5.44138776E-09-1.06857286E-12-3.15296691E+03 9.51295652E+00 4 HCNO C 1H 1N 1O 1G 200.00 6000.00 1000.00 1 ! Fulminic 5.91979744E+00 4.00114600E-03-1.42063343E-06 2.27569621E-10-1.35504870E-14 2 1.80385534E+04-8.26935223E+00 6.07949401E-01 2.82182431E-02-4.60451618E-05 3 3.82559486E-08-1.23226501E-11 1.90714209E+04 1.69199098E+01 4 NCO C 1N 1O 1 G 200.00 6000.00 1000.00 1 ! (NCO) 5.08064474E+00 2.37443587E-03-9.07098904E-07 1.52286713E-10-9.31009234E-15 2 1.35781204E+04-2.15734434E+00 2.77405177E+00 9.24523481E-03-9.91773586E-06 3 6.68461303E-09-2.09520542E-12 1.42369570E+04 9.75458670E+00 4 NCN C 1N 2 G 200.00 6000.00 1000.00 1 5.65711708E+00 1.64211333E-03-6.37923438E-07 1.11209213E-10-6.99328410E-15 2 5.22097079E+04-6.14049950E+00 3.00703195E+00 8.38874126E-03-6.90466542E-06 3 2.84868816E-09-5.74273041E-13 5.30044793E+04 7.78171011E+00 4 HNCN C 1H 1N 2 G 200.00 6000.00 1000.00 1 ! Cyanamide 5.53846448E+00 3.89054126E-03-1.38104752E-06 2.21294765E-10-1.31827325E-14 2 3.59635337E+04-3.39587098E+00 3.06754311E+00 1.06789939E-02-7.96224305E-06 3 2.59883390E-09-1.27057612E-13 3.66623508E+04 9.41074995E+00 4 NCNO C 1N 2O 1 G 200.00 3000.00 1000.00 1 3.99574293E+00 7.96025626E-06-5.76602969E-09 1.80395948E-12-2.08846880E-16 2 3.09883543E+04 8.58277153E+00 3.99833460E+00 8.03718093E-06-1.56383867E-08 3 1.20479659E-11-3.24908996E-15 3.09870621E+04 8.56707356E+00 4 NCNOH C 1H 1N 2O 1G 200.00 3000.00 1000.00 1 4.69841132E+00 2.16546382E-03-1.81441347E-06 5.49591459E-10-5.89846481E-14 2 2.48820341E+04 4.04514611E+00 3.45317867E+00 4.03550194E-03 1.32583822E-06 3 -6.69960685E-09 3.42515650E-12 2.52609685E+04 1.07521087E+01 4 HNCNH C 1H 2N 2 G 300.00 4000.00 1500.00 1 8.37414300E+00 2.36614300E-03-3.50232400E-07-4.39110200E-11 1.09685900E-14 2 1.46108800E+04-2.10739300E+01 1.00198500E+00 2.46401600E-02-2.75977000E-05 3 1.53247200E-08-3.26828000E-12 1.67936800E+04 1.69432500E+01 4 CH3NO C 1H 3N 1O 1G 200.00 6000.00 1000.00 1 ! Nitrosomethy 5.04711802E+00 9.21544305E-03-3.29034831E-06 5.28940397E-10-3.15689858E-14 2 6.23718102E+03-7.74395570E-01 5.18534727E+00-6.34085575E-03 4.57171139E-05 3 -5.30421813E-08 1.99501601E-11 6.93771506E+03 2.18492659E+00 4 CH2NO C 1H 2N 1O 1G 200.00 6000.00 1000.00 1 ! H2C*N=O 5.40281520E+00 6.90570010E-03-2.51629770E-06 4.10140660E-10-2.47183000E-14 2 2.45286900E+04-4.45742620E+00 3.87818580E+00-6.65308860E-03 5.39476100E-05 3 -6.81768130E-08 2.71817460E-11 2.57168570E+04 7.46187740E+00 4 C2H5NO C 2H 5N 1O 1G 350.00 3000.00 1000.00 1 3.22313410E+00 2.51564380E-02-1.28735870E-05 3.18527380E-09-3.08950420E-13 2 2.90561270E+03 9.66286460E+00 1.19503050E+00 2.84612030E-02-1.06192600E-05 3 -3.12526110E-09 2.47059570E-12 3.55161590E+03 2.06492050E+01 4 CH3CHNO C 2H 4N 1O 1G 350.00 3000.00 1000.00 1 3.74754820E+00 2.12796520E-02-1.09796160E-05 2.73592160E-09-2.66953840E-13 2 1.17411520E+04 7.08474550E+00 1.92228250E+00 2.44337260E-02-9.49024290E-06 3 -2.40398310E-09 2.05476960E-12 1.23135540E+04 1.69273440E+01 4 CH2CHNO C 2H 3N 1O 1G 350.00 3000.00 1000.00 1 4.48740760E+00 1.70181590E-02-8.86194630E-06 2.23082720E-09-2.19836030E-13 2 1.76460070E+04 2.34417250E+00 7.82133810E-01 2.86250950E-02-2.14511100E-05 3 7.40944370E-09-7.10950300E-13 1.85477700E+04 2.10235160E+01 4 CHCHNO C 2H 2N 1O 1G 350.00 3000.00 1000.00 1 5.91529040E+00 1.21049980E-02-6.44647410E-06 1.65556870E-09-1.65982900E-13 2 4.80915980E+04-3.57486610E+00 1.66767290E+00 2.79986070E-02-2.86415960E-05 3 1.53554560E-08-3.31673950E-12 4.89959650E+04 1.71916480E+01 4 CH3NO2 C 1H 3N 1O 2G 200.00 6000.00 1000.00 1 6.73034758E+00 1.09601272E-02-4.05357875E-06 6.67102246E-10-4.04686823E-14 2 -1.29143475E+04-1.01800883E+01 3.54053638E+00 1.86559899E-03 4.44946580E-05 3 -5.87057133E-08 2.30684496E-11-1.11385976E+04 1.06884657E+01 4 CH2NO2 C 1H 2N 1O 2G 200.00 6000.00 1000.00 1 ! RADICAL 7.57504807E+00 7.01471036E-03-2.51481162E-06 4.05670550E-10-2.42796598E-14 2 1.23880080E+04-1.15985589E+01 2.42742248E+00 1.60496442E-02 2.84727836E-06 3 -1.82218429E-08 9.35383557E-12 1.40120587E+04 1.61086425E+01 4 C2H5NO2 C 2H 5N 1O 2G 200.00 6000.00 1000.00 1 ! NitroEth 9.29092218E+00 1.61241540E-02-5.95122756E-06 9.76015021E-10-5.90147816E-14 2 -1.73718622E+04-2.11218316E+01 4.43720206E+00 8.25501813E-03 5.01013815E-05 3 -7.12335325E-08 2.88207797E-11-1.49913491E+04 9.09921108E+00 4 CH2CH2NO2 C 2H 4N 1O 2G 350.00 3000.00 1000.00 1 6.21841050E+00 2.20240260E-02-1.14710410E-05 2.88879660E-09-2.84836420E-13 2 1.01421330E+04-3.01283140E+00 1.19814740E+00 3.83711550E-02-3.03908510E-05 3 1.17680810E-08-1.57117670E-12 1.13328820E+04 2.21405170E+01 4 CH3CHNO2 C 2H 4N 1O 2G 350.00 3000.00 1000.00 1 5.75402820E+00 2.29072910E-02-1.20613430E-05 3.06098840E-09-3.03460440E-13 2 4.74588010E+03-5.60534260E-01 9.48311020E-01 3.73430400E-02-2.65342880E-05 3 7.92249850E-09-3.22058090E-13 5.94637960E+03 2.38210530E+01 4 CH3ONO C 1H 3N 1O 2G 200.00 6000.00 1000.00 1 6.93605239E+00 9.97319424E-03-3.60642537E-06 5.83462161E-10-3.50058729E-14 2 -1.08381899E+04-6.98144573E+00 6.15261387E+00-2.91937431E-03 4.14526828E-05 3 -4.93954776E-08 1.85608328E-11-9.85260262E+03 8.04057190E-01 4 CH3ONO2 C 1H 3N 1O 3G 200.00 6000.00 1000.00 1 9.77845489E+00 1.10069541E-02-4.25928645E-06 7.18198185E-10-4.42041793E-14 2 -1.88804487E+04-2.39163197E+01 3.91363583E+00 1.52137945E-02 1.73479131E-05 3 -3.37074473E-08 1.44322204E-11-1.66103232E+04 9.44208392E+00 4 CH3CH2ONO C 2H 5N 1O 2G 200.00 6000.00 1000.00 1 9.21849299E+00 1.62001532E-02-5.98159944E-06 9.81277173E-10-5.93455530E-14 2 -1.65544389E+04-1.88591687E+01 3.37137598E+00 1.37914267E-02 3.84687528E-05 3 -6.02380553E-08 2.49654782E-11-1.40198744E+04 1.58650733E+01 4 CH3CH2ONO2 C 2H 5N 1O 3G 200.00 6000.00 1000.00 1 1.21360953E+01 1.70091385E-02-6.43739515E-06 1.07219880E-09-6.54950920E-14 2 -2.41902070E+04-3.71640527E+01 3.75721604E+00 1.93623098E-02 3.87534117E-05 3 -6.64089530E-08 2.82505579E-11-2.08444383E+04 1.11813240E+01 4 CH3NH2 C 1H 5N 1 G 200.00 6000.00 1000.00 1 3.78609899E+00 1.26969570E-02-4.46778553E-06 7.11021516E-10-4.21332621E-14 2 -4.38100060E+03 1.86268606E+00 4.65718252E+00-7.37953092E-03 5.45297099E-05 3 -6.24993857E-08 2.33761829E-11-3.76073340E+03 1.63875112E+00 4 CH2NH2 C 1H 4N 1 G 200.00 6000.00 1000.00 1 4.55329728E+00 9.42002581E-03-3.20781399E-06 4.98961894E-10-2.90872284E-14 2 1.58717284E+04-2.45945234E-02 2.85538164E+00 7.27364238E-03 1.65712636E-05 3 -2.70976978E-08 1.16327939E-11 1.66165986E+04 1.02444521E+01 4 CH3NH C 1H 4N 1 G 300.00 5000.00 1404.00 1 ! THERM92 4.90528413E+00 8.50385569E-03-2.82356461E-06 4.29267836E-10-2.45297886E-14 2 1.94541503E+04-1.35290137E+00 1.53882571E+00 1.62436539E-02-9.89573425E-06 3 3.49954504E-09-5.53823621E-13 2.06715086E+04 1.68295527E+01 4 CH2NH C 1H 3N 1 G 300.00 5000.00 1577.00 1 ! MELIUS 88 4.54737795E+00 7.17720948E-03-2.47935299E-06 3.87692351E-10-2.26113075E-14 2 8.64056516E+03-1.16687427E+00 2.81849510E+00 5.11983235E-03 6.38887146E-06 3 -6.61374671E-09 1.65531940E-12 9.88442597E+03 1.03390629E+01 4 H2CN C 1H 2N 1 G 200.00 6000.00 1000.00 1 ! H2C=N* 3.80315578E+00 5.47197362E-03-1.95314875E-06 3.13362403E-10-1.86249384E-14 2 2.71302747E+04 3.31759436E+00 3.97799555E+00-3.43275801E-03 2.59134260E-05 3 -3.04692171E-08 1.16272717E-11 2.74854081E+04 4.43067396E+00 4 HCNH C 1H 2N 1 G 200.00 6000.00 1000.00 1 ! H*C=NH cis 4.21964637E+00 5.00385318E-03-1.76392242E-06 2.80726369E-10-1.65852271E-14 2 3.33371750E+04 1.67137973E+00 3.68324272E+00-1.38553491E-03 2.40042193E-05 3 -3.11573911E-08 1.25791822E-11 3.38192680E+04 6.21247271E+00 4 CH3CH2NH2 C 2H 7N 1 G 200.00 6000.00 1000.00 1 ! Et-amin 6.32493839E+00 1.76575862E-02-6.17090139E-06 9.77516780E-10-5.77372896E-14 2 -9.00803453E+03-9.89967541E+00 3.89535332E+00 5.25551488E-03 5.18067952E-05 3 -7.09274284E-08 2.87011677E-11-7.47885738E+03 7.07511548E+00 4 CH2CH2NH2 C 2H 6N 1 G 298.10 3000.00 1000.00 1 ! 1104 4.10302792E+00 2.03084588E-02-9.25456057E-06 2.06112265E-09-1.81949714E-13 2 1.70234069E+04 5.55411391E+00 1.25928611E+00 3.01867188E-02-2.18268895E-05 3 8.94596797E-09-1.52898422E-12 1.76669906E+04 1.96477011E+01 4 CH3CHNH2 C 2H 6N 1 G 298.10 3000.00 1000.00 1 ! 1104 4.08789216E+00 2.05227724E-02-9.45003681E-06 2.12694610E-09-1.89705755E-13 2 1.19396821E+04 5.24987703E+00 1.64074549E+00 2.85826810E-02-1.89468825E-05 3 6.72949839E-09-9.08174290E-13 1.25155453E+04 1.74881147E+01 4 CH3CH2NH C 2H 6N 1 G 200.00 6000.00 1000.00 1 ! 1104 6.57009633E+00 1.55707719E-02-5.50295648E-06 8.78420655E-10-5.21657737E-14 2 1.48227836E+04-1.08297258E+01 3.85938788E+00 5.20510615E-03 4.71051064E-05 3 -6.50879630E-08 2.63825293E-11 1.63849609E+04 7.33693995E+00 4 CH2CHNH2 C 2H 5N 1 G 298.10 3000.00 1000.00 1 ! 1104 4.59217082E+00 1.72595719E-02-7.93920737E-06 1.79644782E-09-1.61748720E-13 2 2.46743039E+03-8.63800108E-02-7.10306111E-01 3.74245041E-02-3.66191425E-05 3 1.98714291E-08-4.41925018E-12 3.58017455E+03 2.57562499E+01 4 CH3CHNH C 2H 5N 1 G 298.10 3000.00 1000.00 1 ! 1104 1.99419246E+00 2.12775413E-02-1.02686597E-05 2.40039260E-09-2.20647891E-13 2 4.56273305E+03 1.43228859E+01 2.24230513E+00 1.46071399E-02 8.25386853E-06 3 -1.56259103E-08 5.70541553E-12 4.79700805E+03 1.45453734E+01 4 CH2CHNH C 2H 4N 1 G 298.10 3000.00 1000.00 1 ! 1104 3.67015758E+00 1.67405872E-02-8.17362541E-06 1.94564254E-09-1.82822975E-13 2 2.26494763E+04 5.23472336E+00-1.68729357E-01 2.91658096E-02-2.24159711E-05 3 8.51021434E-09-1.09138460E-12 2.35637699E+04 2.44877151E+01 4 CH2CNH2 C 2H 4N 1 G 298.10 3000.00 1000.00 1 ! 1107 4.21874005E+00 1.56980617E-02-7.75730038E-06 1.84326074E-09-1.71837565E-13 2 3.03905504E+04 4.69611801E+00 2.01233456E+00 2.56068048E-02-2.42450966E-05 3 1.39182460E-08-3.46136416E-12 3.07776754E+04 1.50699688E+01 4 CH3CNH C 2H 4N 1 G 298.10 3000.00 1000.00 1 ! 1106 3.29670257E+00 1.69750507E-02-8.65108533E-06 2.12635860E-09-2.04492818E-13 2 2.51028107E+04 8.60277030E+00 2.23655533E+00 1.58044545E-02 1.22158661E-06 3 -9.86660781E-09 4.14654507E-12 2.55853994E+04 1.50701642E+01 4 CH3CHN C 2H 4N 1 G 298.10 3000.00 1000.00 1 ! 1106 2.67758316E+00 1.76421637E-02-8.68916543E-06 2.06973359E-09-1.93574323E-13 2 2.23928599E+04 1.20240438E+01 2.81409484E+00 1.32950847E-02 3.53300166E-06 3 -9.87941013E-09 3.74396969E-12 2.25556092E+04 1.23157119E+01 4 CHCHNH2 C 2H 4N 1 G 298.10 3000.00 1000.00 1 ! 1104 4.77534564E+00 1.46041683E-02-6.78153232E-06 1.55237043E-09-1.41604244E-13 2 3.54379126E+04 3.02319529E-01 5.83297823E-01 3.10085354E-02-3.08423467E-05 3 1.72290892E-08-3.96982789E-12 3.62945134E+04 2.06174831E+01 4 CH3CN C 2H 3N 1 G 200.00 6000.00 1000.00 1 ! Methyl-Cya 5.09921882E+00 9.69585649E-03-3.48051966E-06 5.61420173E-10-3.35835856E-14 2 6.60967324E+03-3.36087178E+00 3.82392803E+00 4.08201943E-03 2.16209537E-05 3 -2.89807789E-08 1.12962700E-11 7.44430382E+03 5.52656156E+00 4 CHCNH2 C 2H 3N 1 G 298.10 3000.00 1000.00 1 ! 1107 4.67245309E+00 1.04989910E-02-4.62630454E-06 1.01345924E-09-8.92616681E-14 2 2.60712723E+04-5.77430843E-01 1.34809615E+00 2.60893264E-02-3.14511691E-05 3 2.11896099E-08-5.70652625E-12 2.66214983E+04 1.48874428E+01 4 CH2CNH C 2H 3N 1 G 298.10 3000.00 1000.00 1 ! 1107 4.08696039E+00 1.27930769E-02-6.17629436E-06 1.46135849E-09-1.36980402E-13 2 2.06483281E+04 2.95368340E+00 6.74453393E-01 2.66535164E-02-2.72825709E-05 3 1.57426210E-08-3.75989891E-12 2.13203089E+04 1.93644542E+01 4 CH2CHN C 2H 3N 1 G 298.10 3000.00 1000.00 1 ! 1110 4.14453572E+00 1.31731672E-02-6.28186453E-06 1.43989655E-09-1.30842159E-13 2 4.10389141E+04 3.75755189E+00 3.85114887E-01 2.63155652E-02-2.31525336E-05 3 1.07917240E-08-1.99497769E-12 4.18855625E+04 2.23684056E+01 4 CH2CHN(S) C 2H 3N 1 G 298.10 3000.00 1000.00 1 ! 1110 4.14453572E+00 1.31731672E-02-6.28186453E-06 1.43989655E-09-1.30842159E-13 2 4.85873563E+04 3.75755189E+00 3.85114887E-01 2.63155652E-02-2.31525336E-05 3 1.07917240E-08-1.99497769E-12 4.94340048E+04 2.23684056E+01 4 c-C2H3N C 2H 3N 1 G 298.10 3000.00 1000.00 1 ! 1110 2.80979324E+00 1.50201816E-02-7.58141908E-06 1.85246807E-09-1.77642437E-13 2 3.06581771E+04 8.95343001E+00 8.28524446E-02 2.20080656E-02-1.21834261E-05 3 1.00059353E-09 1.01529601E-12 3.13995593E+04 2.30893128E+01 4 CH2CN C 2H 2N 1 G 200.00 6000.00 1000.00 1 ! Radical 6.14873620E+00 6.06600240E-03-2.17174620E-06 3.49750387E-10-2.09004207E-14 2 2.86491222E+04-6.59235995E+00 2.63064017E+00 1.73644377E-02-1.70284117E-05 3 9.86551140E-09-2.46033517E-12 2.95791691E+04 1.12776223E+01 4 CHCNH C 2H 2N 1 G 298.10 3000.00 1000.00 1 ! 1107 5.54662620E+00 7.65157744E-03-3.57997666E-06 8.31108900E-10-7.71666875E-14 2 4.53945633E+04-3.17646312E+00 2.87300918E+00 1.98561384E-02-2.41519574E-05 3 1.60558556E-08-4.26087659E-12 4.58537821E+04 9.34467032E+00 4 H2NCHO C 1H 3N 1O 1G 200.00 6000.00 1000.00 1 ! O=CH-NH2 4.93694660E+00 9.60834089E-03-3.32934933E-06 5.16597902E-10-2.99203362E-14 2 -2.50910273E+04-2.00078185E+00 3.17952470E+00 1.94589990E-03 3.43329627E-05 3 -4.64825836E-08 1.87268120E-11-2.40580400E+04 9.94755425E+00 4 H2NCO C 1H 2N 1O 1G 200.00 6000.00 1000.00 1 ! H2N-C*=O 5.69169331E+00 6.08717989E-03-2.09433522E-06 3.28448737E-10-1.92703890E-14 2 -3.81028606E+03-3.22710215E+00 3.53640094E+00 9.73407134E-03-3.87292847E-07 3 -5.90128176E-09 3.01181866E-12-3.09623872E+03 8.47952204E+00 4 CH3NHCH3 C 2H 7N 1 G 298.10 3000.00 1000.00 1 ! 1104 2.13913083E+00 2.68643078E-02-1.28763453E-05 2.99663495E-09-2.74772023E-13 2 -4.17331872E+03 1.29759199E+01 1.22882380E+00 2.60430675E-02-4.95078244E-06 3 -6.74954202E-09 3.27738931E-12-3.76813390E+03 1.84832422E+01 4 CH3NHCH2 C 2H 6N 1 G 298.10 3000.00 1000.00 1 ! 1104 3.95751097E+00 2.09452232E-02-9.75570653E-06 2.21626118E-09-1.99156129E-13 2 1.60587518E+04 4.96297406E+00 1.71401860E+00 2.75573004E-02-1.61309839E-05 3 4.10455384E-09-8.07562261E-14 1.66255449E+04 1.63770009E+01 4 CH3NCH3 C 2H 6N 1 G 298.10 3000.00 1000.00 1 ! 1104 1.54968373E+00 2.47836253E-02-1.20302906E-05 2.81641066E-09-2.58540173E-13 2 1.73453147E+04 1.93447983E+01 3.61164557E+00 9.06653308E-03 2.27492150E-05 3 -2.78391712E-08 9.27266651E-12 1.73063845E+04 1.12643356E+01 4 CH3NCH2 C 2H 5N 1 G 298.10 3000.00 1000.00 1 ! 1104 1.74096270E+00 2.20935014E-02-1.09102093E-05 2.60523608E-09-2.44224882E-13 2 7.19229187E+03 1.52596427E+01 2.12431227E+00 1.61641640E-02 4.57770566E-06 3 -1.21159798E-08 4.53506389E-12 7.33541892E+03 1.45091874E+01 4 CH2NCH2 C 2H 4N 1 G 298.10 3000.00 1000.00 1 ! 1104 3.32004739E+00 1.85256567E-02-9.56913297E-06 2.33791748E-09-2.22816553E-13 2 2.51357839E+04 6.51880960E+00 8.69061323E-01 2.52857715E-02-1.51435611E-05 3 3.01037347E-09 3.70026806E-13 2.57781726E+04 1.91043579E+01 4 CH3NCH C 2H 4N 1 G 298.10 3000.00 1000.00 1 ! 1106 3.29670257E+00 1.69750507E-02-8.65108533E-06 2.12635860E-09-2.04492818E-13 2 2.51028107E+04 8.60277030E+00 2.23655533E+00 1.58044545E-02 1.22158661E-06 3 -9.86660781E-09 4.14654507E-12 2.55853994E+04 1.50701642E+01 4 C2O C 2O 1 G 200.00 6000.00 1000.00 1 5.42468378E+00 1.85393945E-03-5.17932956E-07 6.77646230E-11-3.53315237E-15 2 4.37161379E+04-3.69608405E+00 2.86278214E+00 1.19701204E-02-1.80851222E-05 3 1.52777730E-08-5.20063163E-12 4.43125964E+04 8.89759099E+00 4 END TRANSPORT ALL N2 1 97.530 3.621 0.000 1.760 4.000 AR 0 136.500 3.330 0.000 0.000 0.000 HE 0 10.200 2.576 0.000 0.000 0.000 O 0 80.000 2.750 0.000 0.000 0.000 H 0 145.000 2.050 0.000 0.000 0.000 OH 1 80.000 2.750 0.000 0.000 0.000 O2 1 107.400 3.458 0.000 1.600 3.800 H2 1 38.000 2.920 0.000 0.790 280.000 H2O 2 572.400 2.605 1.844 0.000 4.000 HO2 2 107.400 3.458 0.000 0.000 1.000 H2O2 2 107.400 3.458 0.000 0.000 3.800 OH* 1 80.000 2.750 0.000 0.000 0.000 CH* 1 80.000 2.750 0.000 0.000 0.000 C 0 71.400 3.298 0.000 0.000 0.000 CO 1 98.100 3.650 0.000 1.950 1.800 CO2 1 244.000 3.763 0.000 2.650 2.100 CH 1 80.000 2.750 0.000 0.000 0.000 HCO 2 498.000 3.590 0.000 0.000 0.000 CH2 1 144.000 3.800 0.000 0.000 0.000 CH2(S) 1 144.000 3.800 0.000 0.000 0.000 CH3 1 144.000 3.800 0.000 0.000 0.000 CH4 2 141.400 3.746 0.000 2.600 13.000 CH2O 2 498.000 3.590 0.000 0.000 2.000 CH3O 2 417.000 3.690 1.700 0.000 2.000 CH2OH 2 417.000 3.690 1.700 0.000 2.000 CH3OH 2 481.800 3.626 0.000 0.000 1.000 CH3O2 2 481.800 3.626 0.000 0.000 1.000 CH3O2H 2 481.800 3.626 0.000 0.000 1.000 C2 1 97.530 3.621 0.000 1.760 4.000 C2H 1 209.000 4.100 0.000 0.000 2.500 C2H2 1 209.000 4.100 0.000 0.000 2.500 H2CC 2 209.000 4.100 0.000 0.000 2.500 C2H3 2 209.000 4.100 0.000 0.000 1.000 C2H4 2 280.800 3.971 0.000 0.000 1.500 C2H5 2 252.300 4.302 0.000 0.000 1.500 C2H6 2 252.300 4.302 0.000 0.000 1.500 HCCO 2 150.000 2.500 0.000 0.000 1.000 CH2CO 2 436.000 3.970 0.000 0.000 2.000 CH2HCO 2 436.000 3.970 0.000 0.000 2.000 CH3CO 2 436.000 3.970 0.000 0.000 2.000 CH3CHO 2 436.000 3.970 0.000 0.000 2.000 CH2CH2OH 2 436.000 3.970 0.000 0.000 2.000 CH3CH2O 2 436.000 3.970 0.000 0.000 2.000 CH3CHOH 2 436.000 3.970 0.000 0.000 2.000 C2H5OH 2 436.000 3.970 0.000 0.000 2.000 C3H2 2 209.000 4.100 0.000 0.000 1.000 C3H3 2 252.000 4.760 0.000 0.000 1.000 C3H4 1 252.000 4.760 0.000 0.000 1.000 C3H5 2 260.000 4.850 0.000 0.000 1.000 C3H6 2 266.800 4.982 0.000 0.000 1.000 nC3H7 2 303.400 4.810 0.000 0.000 1.000 iC3H7 2 303.400 4.810 0.000 0.000 1.000 C3H8 2 266.800 4.982 0.000 0.000 1.000 C4H2 1 357.000 5.180 0.000 0.000 1.000 iC4H3 2 357.000 5.180 0.000 0.000 1.000 C4H4 2 357.000 5.180 0.000 0.000 1.000 C4H5 2 357.000 5.180 0.000 0.000 1.000 iC4H5 2 357.000 5.180 0.000 0.000 1.000 C4H6 2 357.000 5.180 0.000 0.000 1.000 nC4H7 2 357.000 5.180 0.000 0.000 1.000 iC4H7 2 355.000 4.650 0.000 0.000 1.000 C4H8 2 357.000 5.176 0.000 0.000 1.000 iC4H8 2 344.500 5.089 0.500 0.000 1.000 pC4H9 2 352.000 5.240 0.000 0.000 1.000 sC4H9 2 352.000 5.240 0.000 0.000 1.000 tC4H9 2 352.000 5.240 0.000 0.000 1.000 iC4H9 2 352.000 5.240 0.000 0.000 1.000 N-C4H10 2 350.900 5.206 0.000 0.000 1.000 nC4H9OH 2 419.712 5.676 0.000 0.000 1.000 nC4H9O-2 2 419.712 5.596 0.000 0.000 1.000 nC4H9O-4 2 419.712 5.596 0.000 0.000 1.000 C3H6OH 2 487.900 4.820 0.000 0.000 1.000 CH2CHOH 2 523.200 5.664 1.700 0.000 1.000 nC3H7CHO 2 464.200 5.009 2.600 0.000 1.000 nC3H7CO 2 464.200 5.009 2.600 0.000 1.000 C3H6CHO 2 464.200 5.009 2.600 0.000 1.000 C2H5CHCO 2 464.200 5.009 2.600 0.000 1.000 nC4H7OH 2 502.200 5.356 1.800 0.000 1.000 DME 2 395.000 4.037 1.300 0.000 1.000 DME*-1 2 395.000 4.037 1.300 0.000 1.000 OME1 2 435.500 4.860 2.900 0.000 1.000 OME1*-1 2 435.500 4.860 2.900 0.000 1.000 OME1*-3 2 435.500 4.860 2.900 0.000 1.000 CH3OCHO 2 395.000 4.037 1.300 0.000 1.000 CH2OCHO 2 395.000 4.037 1.300 0.000 1.000 CH3OCO 2 395.000 4.037 1.300 0.000 1.000 OCHO 2 498.000 3.590 0.000 0.000 2.000 COCO* 2 403.000 5.710 0.000 0.000 0.000 OME2 2 573.340 6.170 1.397 0.000 1.000 OME2*-1 2 573.340 6.170 1.397 0.000 1.000 OME2*-3 2 573.340 6.170 1.397 0.000 1.000 COCOCHO 2 414.260 5.770 3.766 0.000 1.000 iOME2 2 407.200 6.060 0.000 0.000 0.000 iOME2*-1 2 407.200 6.060 0.000 0.000 0.000 iOME2*-3 2 407.200 6.060 0.000 0.000 0.000 OC(OCH3)2 2 386.000 5.460 0.000 0.000 0.000 O*C(OCH3)O 2 452.800 5.730 0.000 0.000 0.000 O*CH(OCH3)2 2 440.800 6.250 0.000 0.000 0.000 OME3 2 600.600 6.190 0.079 0.000 1.000 OME3*-1 2 600.600 6.190 0.079 0.000 1.000 OME3*-3 2 600.600 6.190 0.079 0.000 1.000 OME3*-5 2 600.600 6.190 0.079 0.000 1.000 COCOCOCHO 2 443.370 6.230 4.504 0.000 1.000 COCOCOC*O 2 443.370 6.230 4.504 0.000 1.000 COCOC*OCHO 2 443.370 6.230 4.504 0.000 1.000 COC*OCOCHO 2 443.370 6.230 4.504 0.000 1.000 C*OCOCOCHO 2 443.370 6.230 4.504 0.000 1.000 OCOCHO 2 423.200 5.460 0.000 0.000 0.000 C*OCOCHO 2 414.260 5.770 3.766 0.000 1.000 COC*OCHO 2 414.260 5.770 3.766 0.000 1.000 COCOC*O 2 414.260 5.770 3.766 0.000 1.000 OCOCOCHO 2 457.400 5.970 0.000 0.000 0.000 COCOCO* 2 438.300 6.220 0.000 0.000 0.000 COCOCOCO* 2 472.800 6.730 0.000 0.000 0.000 CH3OCH2O2H 2 395.000 4.037 1.300 0.000 1.000 OME4 2 474.000 7.050 0.000 0.000 0.000 OME4*-1 2 474.000 7.050 0.000 0.000 0.000 OME4*-3 2 474.000 7.050 0.000 0.000 0.000 OME4*-5 2 474.000 7.050 0.000 0.000 0.000 COCOCOCOCHO 2 482.300 6.770 0.000 0.000 0.000 COCOCOCOC*O 2 482.300 6.770 0.000 0.000 0.000 COCOCOC*OCHO 2 482.300 6.770 0.000 0.000 0.000 COCOC*OCOCHO 2 482.300 6.770 0.000 0.000 0.000 COC*OCOCOCHO 2 482.300 6.770 0.000 0.000 0.000 C*OCOCOCOCHO 2 482.300 6.770 0.000 0.000 0.000 OCOCOCOCHO 2 490.900 6.480 0.000 0.000 0.000 O*COCHO 2 446.800 5.930 0.000 0.000 0.000 O*COCOCHO 2 480.900 6.440 0.000 0.000 0.000 COCOCOCOCO* 2 507.100 7.240 0.000 0.000 0.000 OME5 2 508.000 7.560 0.000 0.000 0.000 OME5*-1 2 508.000 7.560 0.000 0.000 0.000 OME5*-3 2 508.000 7.560 0.000 0.000 0.000 OME5*-5 2 508.000 7.560 0.000 0.000 0.000 OME5*-7 2 508.000 7.560 0.000 0.000 0.000 COCOCOCOCOCHO 2 515.800 7.280 0.000 0.000 0.000 COCOCOCOCOC*O 2 515.800 7.280 0.000 0.000 0.000 COCOCOCOC*OCHO 2 515.800 7.280 0.000 0.000 0.000 COCOCOC*OCOCHO 2 515.800 7.280 0.000 0.000 0.000 COCOC*OCOCOCHO 2 515.800 7.280 0.000 0.000 0.000 COC*OCOCOCOCHO 2 515.800 7.280 0.000 0.000 0.000 C*OCOCOCOCOCHO 2 515.800 7.280 0.000 0.000 0.000 COCOCOCOCOCO* 2 541.400 7.750 0.000 0.000 0.000 OCOCOCOCOCHO 2 524.000 6.990 0.000 0.000 0.000 C5H8 2 408.000 5.200 0.000 0.000 1.000 C5H9 2 396.800 5.458 0.000 0.000 1.000 iC5H9 2 396.800 5.458 0.000 0.000 1.000 C5H10 2 386.200 5.489 0.400 0.000 1.000 iC5H10 2 440.735 5.041 0.000 0.000 0.000 C5H11 2 440.735 5.041 0.000 0.000 0.000 iC5H11 2 440.735 5.041 0.000 0.000 0.000 C6H10 2 426.300 5.510 0.000 0.000 1.000 C6H11 2 482.473 5.307 0.000 0.000 0.000 iC6H11 2 482.473 5.307 0.000 0.000 0.000 C6H12 2 430.100 5.833 0.000 0.000 1.000 iC6H12 2 422.500 5.870 0.000 0.000 1.000 C6H13 2 512.225 5.742 0.000 0.000 1.000 iC6H13 2 422.500 5.870 0.000 0.000 1.000 N-C6H14 2 427.400 5.946 0.000 0.000 1.000 C7H13 2 457.800 6.173 0.300 0.000 1.000 iC7H13 2 457.800 6.173 0.300 0.000 1.000 C7H14 2 557.947 5.876 0.000 0.000 1.000 iC7H14 2 459.600 6.253 0.000 0.000 1.000 C7H15 2 459.600 6.253 0.000 0.000 1.000 iC7H15 2 437.300 6.168 0.000 0.000 1.000 N-C7H16 2 459.600 6.253 0.000 0.000 1.000 nC8H15 2 485.600 6.440 0.300 0.000 1.000 iC8H15 2 485.600 6.440 0.300 0.000 1.000 C8H16 2 485.600 6.440 0.300 0.000 1.000 iC8H16 2 485.600 6.440 0.300 0.000 1.000 nC8H17 2 341.484 6.841 0.000 0.000 1.000 p-iC8H17 2 458.500 6.414 0.000 0.000 1.000 s-iC8H17 2 458.500 6.414 0.000 0.000 1.000 I-C8H18 2 458.500 6.414 0.000 0.000 1.000 nC9H17 2 360.140 7.100 0.000 0.000 1.000 nC9H18 2 353.232 7.145 0.000 0.000 1.000 pC9H19 2 345.008 7.204 0.000 0.000 1.000 sC9H19 2 345.008 7.204 0.000 0.000 1.000 N-C9H20 2 348.141 7.265 0.000 0.000 1.000 nC10H20 2 482.800 6.280 0.000 0.000 1.000 pC10H21 2 523.600 6.870 0.000 0.000 1.000 sC10H21 2 523.600 6.870 0.000 0.000 1.000 N-C10H22 2 523.600 6.870 0.000 0.000 1.000 nC12H23 2 775.294 7.090 0.000 0.000 1.000 nC12H24 2 775.294 7.090 0.000 0.000 1.000 pC12H25 2 789.980 7.047 0.000 0.000 1.000 sC12H25 2 789.980 7.047 0.000 0.000 1.000 N-C12H26 2 789.980 7.047 0.000 0.000 1.000 N-C16H34 2 789.980 7.047 0.000 0.000 1.000 C16H33 2 789.980 7.047 0.000 0.000 1.000 C16H32 2 789.980 7.047 0.000 0.000 1.000 cyC5H8 2 440.200 5.235 0.900 9.150 2.900 cyC5H7 2 440.200 5.235 0.200 9.150 2.900 cyC5H5 1 357.000 5.180 0.000 0.000 1.000 cyC5H6 1 357.000 5.180 0.000 0.000 1.000 cyC6H7 2 469.500 5.441 0.440 9.150 2.700 cyC6H8 2 469.500 5.441 0.440 9.150 2.700 cyC6H9 2 468.700 5.521 0.200 9.150 2.700 cyC6H10 2 468.700 5.521 0.550 10.700 2.700 cyC6H11 2 467.700 5.601 0.610 11.000 2.600 cyC6H12 2 467.700 5.601 0.610 11.000 2.600 cyC6H10OH 2 557.700 5.678 3.080 10.700 2.400 cyC6H9O 2 469.500 5.400 0.400 9.200 2.700 cyC6H11O 2 467.700 5.601 0.610 11.000 2.600 cyC6H11OO 2 557.700 5.678 2.900 10.700 1.900 cyC6H10OOH 2 607.700 5.588 0.550 10.700 1.400 cyC6H11OOH 2 557.700 5.678 2.900 10.700 1.900 cyOC6H9OOH 2 607.700 5.600 0.600 10.700 1.400 cyOOC6H10OOH 2 557.700 5.678 3.080 10.700 1.800 cyC9H18 2 655.390 6.331 0.000 0.000 1.000 cyC9H17B 2 655.390 6.331 0.000 0.000 1.000 cyC9H17E 2 655.390 6.331 0.000 0.000 1.000 cyC7H12 2 655.390 6.331 0.000 0.000 1.000 cyC7H13 2 655.390 6.331 0.000 0.000 1.000 cyC8H14 2 655.390 6.331 0.000 0.000 1.000 cyC8H15 2 655.390 6.331 0.000 0.000 1.000 A1 2 464.800 5.290 0.000 10.320 1.000 A1- 2 464.800 5.290 0.000 10.320 1.000 C6H5O 2 450.000 5.500 0.000 0.000 1.000 C6H5OH 2 464.800 5.290 0.000 10.320 0.000 C5H4O 2 464.800 5.290 0.000 10.320 0.000 C5H5O 2 464.800 5.290 0.000 10.320 0.000 pbz 2 326.299 5.726 0.000 0.000 1.000 ebz 2 523.600 5.960 0.000 0.000 1.000 A1C2H4 2 312.086 5.320 0.000 0.000 1.000 A1C3H6 2 324.161 5.667 0.000 0.000 1.000 A1C3H5 2 342.921 5.656 0.000 0.000 1.000 A1C3H4 2 340.733 5.595 0.000 0.000 1.000 C7H8 2 495.300 5.680 0.430 12.300 0.000 C7H7 2 460.000 5.430 0.000 0.000 0.000 A1C2H 2 535.600 5.720 0.770 12.000 1.000 A1C2H- 2 535.600 5.720 0.770 12.000 1.000 A1C2H3 2 546.200 6.000 0.130 15.000 1.000 A1C2H3* 2 546.200 6.000 0.130 15.000 1.000 A1C2H2 2 536.200 5.693 0.000 0.000 0.000 INDANE 2 348.800 7.000 0.000 0.000 0.000 INDANYL-1 2 348.800 7.000 0.000 0.000 0.000 INDANYL-2 2 348.800 7.000 0.000 0.000 0.000 C6H4C2H3CH3 2 333.300 6.610 0.000 0.000 0.000 C6H4C2H3CH2 2 333.300 6.610 0.000 0.000 0.000 C6H4C3H5 2 333.300 6.620 0.000 0.000 0.000 INDENE 2 402.900 6.744 0.000 0.000 1.000 INDENYL 2 402.900 6.744 0.000 0.000 1.000 DECALIN 2 630.400 6.180 0.000 16.500 1.000 RDECALIN 2 630.400 6.180 0.000 16.500 1.000 TETRALIN 2 630.400 6.180 0.000 16.500 1.000 RTETRALIN 2 630.400 6.180 0.000 16.500 1.000 P2 2 676.500 6.310 0.000 20.000 1.000 P2- 2 676.500 6.310 0.000 20.000 1.000 A2 2 630.400 6.180 0.000 16.500 1.000 A2- 2 630.400 6.180 0.000 16.500 1.000 A2C2H 2 693.100 6.470 0.000 18.000 1.000 A2C2H* 2 693.100 6.470 0.000 18.000 1.000 A2CH3 2 658.602 6.335 0.000 0.000 0.000 A2CH2 2 655.890 6.320 0.000 0.000 0.000 A2R5 2 693.100 6.470 0.000 18.000 1.000 A2R5- 2 693.100 6.470 0.000 18.000 1.000 A2O 2 658.602 6.335 0.000 0.000 0.000 A2OH 2 658.602 6.335 0.000 0.000 0.000 A2CO 2 658.602 6.335 0.000 0.000 0.000 A2CHO 2 658.602 6.335 0.000 0.000 0.000 A2CH2OH 2 658.602 6.335 0.000 0.000 0.000 A3- 2 837.500 7.275 0.000 0.000 0.000 A3 2 772.000 6.960 0.000 38.800 1.000 A3CH3 2 879.600 7.561 0.000 0.000 0.000 A3CH2 2 879.600 7.561 0.000 0.000 0.000 A3C2H 2 834.900 7.240 0.000 45.000 1.000 A3C2H* 2 879.600 7.561 0.000 0.000 0.000 A4 2 834.900 7.240 0.000 45.000 1.000 A4- 2 834.900 7.240 0.000 45.000 1.000 A4C2H 2 776.200 7.407 0.000 0.000 1.000 A4C2H* 2 776.200 7.407 0.000 0.000 1.000 BGHIF 2 870.700 7.559 0.000 0.000 1.000 C18H12 2 879.600 7.561 0.000 0.000 0.000 C18H11 2 879.600 7.561 0.000 0.000 0.000 BAPYR 2 833.062 8.087 0.000 0.000 1.000 BAPYR*S 2 833.062 8.087 0.000 0.000 1.000 C4H 1 357.000 5.180 0.000 0.000 1.000 C6H 1 357.000 5.180 0.000 0.000 1.000 C6H2 1 357.000 5.180 0.000 0.000 1.000 C8H 1 357.000 5.180 0.000 0.000 1.000 C8H2 1 357.000 5.180 0.000 0.000 1.000 C10H2 2 630.400 6.180 0.000 16.500 1.000 iC10H22 2 517.360 7.030 0.000 19.160 1.000 p-iC10H21 2 518.790 6.950 0.000 18.990 1.000 s-iC10H21 2 518.790 6.950 0.000 18.990 1.000 t-iC10H21 2 518.790 6.950 0.000 18.990 1.000 s-iC10H20 2 524.600 6.970 0.000 18.820 1.000 t-iC10H20 2 524.850 6.970 0.000 18.820 1.000 s-iC10H19 2 526.030 6.890 0.000 18.650 1.000 t-iC10H19 2 526.290 6.900 0.000 18.650 1.000 iC9H19 2 495.160 6.660 0.000 17.140 1.000 iC9H18 2 501.190 6.680 0.000 16.970 1.000 iC9H17 2 492.910 6.580 0.000 16.800 1.000 iC11H24 2 750.460 6.834 0.000 0.000 1.000 p-iC11H23 2 750.460 6.834 0.000 0.000 1.000 s-iC11H23 2 750.460 6.834 0.000 0.000 1.000 t-iC11H23 2 750.460 6.834 0.000 0.000 1.000 p-iC11H22 2 763.817 6.688 0.000 0.000 1.000 s-iC11H22 2 763.817 6.688 0.000 0.000 1.000 t-iC11H22 2 763.817 6.688 0.000 0.000 1.000 s-iC11H21 2 763.817 6.688 0.000 0.000 1.000 t-iC11H21 2 763.817 6.688 0.000 0.000 1.000 iC15H32 2 389.767 9.356 0.000 0.000 1.000 a-iC15H31 2 386.009 9.299 0.000 0.000 1.000 b-iC15H31 2 386.009 9.299 0.000 0.000 1.000 c-iC15H31 2 386.009 9.299 0.000 0.000 1.000 d-iC15H31 2 386.009 9.299 0.000 0.000 1.000 iC15H30 2 393.034 9.243 0.000 0.000 1.000 iC14H28 2 390.829 8.873 0.000 0.000 1.000 b-iC13H27 2 372.651 8.600 0.000 0.000 1.000 d-iC12H25 2 370.478 8.230 0.000 0.000 1.000 OHCH(OCH3)2 2 357.000 6.25 0.000 0.000 0.000 !!COC(O)OC RMG HOCHO 2 436.000 3.970 0.000 0.000 2.000 !Sun2017 HOCH2O 2 470.600 4.410 0.000 0.000 1.500 !Sun2017 C2H3CHO 2 428.800 4.958 2.900 0.000 1.000 !Pitsch2014 C3H5O 2 411.000 4.820 0.000 0.000 1.000 !Pitsch2014 P-C3H4 2 252.000 4.760 0.000 0.000 1.000 !Pitsch2014 A-C3H4 2 252.000 4.760 0.000 0.000 1.000 !Pitsch2014 T-C3H5 2 266.800 4.982 0.000 0.000 1.000 !Pitsch2014 A-C3H5 2 266.800 4.982 0.000 0.000 1.000 !Pitsch2014 S-C3H5 2 266.800 4.982 0.000 0.000 1.000 !Pitsch2014 C4H8-1 2 357.000 5.176 0.000 0.000 1.000 C4H8-2 2 357.000 5.176 0.000 0.000 1.000 I-C4H7O 2 496.000 5.200 0.000 0.000 0.000 !Pitsch2014 I-C3H5CHO 2 436.400 5.352 0.000 0.000 0.000 !Pitsch2014 T-C4H9O 2 496.000 5.200 0.000 0.000 0.000 !Pitsch2014 CH3COCH3 2 435.500 4.860 0.000 0.000 0.000 !Pitsch2014 s-iC8H17O 2 581.300 6.506 0.000 0.000 0.000 !Pitsch2014 C-C8H17 2 458.500 6.414 0.000 0.000 0.000 !Pitsch2014 !================================================================= ! DME LOW-T !================================================================= DME*-1OO 2 395.000 4.037 1.300 0.000 1.000 !Cai2020 DME-1OOH-3* 2 395.000 4.037 0.000 0.000 0.000 !Cai2020 DME*-1OOH-3OO 2 395.000 4.037 0.000 0.000 0.000 !Cai2020 DME-KET13 2 395.000 4.037 0.000 0.000 0.000 !Cai2020 !================================================================= ! OME1 LOW-T !================================================================= OME1*-1OO 2 558.732 5.769 0.000 0.000 0.000 !Cai2020 OME1*-3OO 2 558.732 5.769 0.000 0.000 0.000 !Cai2020 OME1-1OOH-5* 2 558.732 5.769 0.000 0.000 0.000 !Cai2020 OME1-1OOH-3* 2 558.732 5.769 0.000 0.000 0.000 !Cai2020 OME1-3OOH-1* 2 558.732 5.769 0.000 0.000 0.000 !Cai2020 OME1-1OOH-5OO 2 650.224 6.289 0.000 0.000 0.000 !Cai2020 OME1-1OOH-3OO 2 650.224 6.289 0.000 0.000 0.000 !Cai2020 OME1-3OOH-1OO 2 650.224 6.289 0.000 0.000 0.000 !Cai2020 OME1-KET15 2 602.849 6.024 0.000 0.000 0.000 !Cai2020 OME1-KET13 2 602.849 6.024 0.000 0.000 0.000 !Cai2020 OME1-KET31 2 602.849 6.024 0.000 0.000 0.000 !Cai2020 OME1-CY4A 2 505.403 5.449 0.000 0.000 0.000 !Cai2020 OME1-CY6A 2 505.403 5.449 0.000 0.000 0.000 !cai2020 !================================================================= ! OME2 LOW-T !================================================================= OME2*-1OO 2 644.856 6.260 0.000 0.000 0.000 !Cai2020 OME2*-3OO 2 644.856 6.260 0.000 0.000 0.000 !Cai2020 OME2-1OOH-5* 2 644.856 6.260 0.000 0.000 0.000 !Cai2020 OME2-1OOH-3* 2 644.856 6.260 0.000 0.000 0.000 !Cai2020 OME2-3OOH-1* 2 644.856 6.260 0.000 0.000 0.000 !Cai2020 OME2-3OOH-5* 2 644.856 6.260 0.000 0.000 0.000 !Cai2020 OME2-3OOH-7* 2 644.856 6.260 0.000 0.000 0.000 !Cai2020 OME2-1OOH-5OO 2 728.283 6.708 0.000 0.000 0.000 !Cai2020 OME2-1OOH-3OO 2 728.283 6.708 0.000 0.000 0.000 !Cai2020 OME2-3OOH-1OO 2 728.283 6.708 0.000 0.000 0.000 !Cai2020 OME2-3OOH-5OO 2 728.283 6.708 0.000 0.000 0.000 !Cai2020 OME2-3OOH-7OO 2 728.283 6.708 0.000 0.000 0.000 !Cai2020 OME2-KET15 2 684.858 6.478 0.000 0.000 0.000 !Cai2020 OME2-KET13 2 684.858 6.478 0.000 0.000 0.000 !Cai2020 OME2-KET31 2 684.858 6.478 0.000 0.000 0.000 !Cai2020 OME2-KET35 2 684.858 6.478 0.000 0.000 0.000 !Cai2020 OME2-KET37 2 684.858 6.478 0.000 0.000 0.000 !Cai2020 OME2-CY6A 2 597.176 5.992 0.000 0.000 0.000 OME2-CY4A 2 597.176 5.992 0.000 0.000 0.000 OME2-CY4B 2 597.176 5.992 0.000 0.000 0.000 !================================================================= ! OME3 LOW-T !================================================================= OME3*-3OO 2 723.340 6.682 0.000 0.000 0.000 ! cai2020 OME3*-1OO 2 723.340 6.682 0.000 0.000 0.000 ! cai2020 OME3*-5OO 2 723.340 6.682 0.000 0.000 0.000 ! cai2020 OME3-3OOH-7* 2 723.340 6.682 0.000 0.000 0.000 ! cai2020 OME3-3OOH-1* 2 723.340 6.682 0.000 0.000 0.000 ! cai2020 OME3-3OOH-5* 2 723.340 6.682 0.000 0.000 0.000 ! cai2020 OME3-1OOH-3* 2 723.340 6.682 0.000 0.000 0.000 ! cai2020 OME3-1OOH-5* 2 723.340 6.682 0.000 0.000 0.000 ! cai2020 OME3-5OOH-3* 2 723.340 6.682 0.000 0.000 0.000 ! cai2020 OME3-5OOH-1* 2 723.340 6.682 0.000 0.000 0.000 ! cai2020 OME3-3OOH-7OO 2 800.697 7.080 0.000 0.000 0.000 ! cai2020 OME3-3OOH-1OO 2 800.697 7.080 0.000 0.000 0.000 ! cai2020 OME3-3OOH-5OO 2 800.697 7.080 0.000 0.000 0.000 ! cai2020 OME3-1OOH-3OO 2 800.697 7.080 0.000 0.000 0.000 ! cai2020 OME3-1OOH-5OO 2 800.697 7.080 0.000 0.000 0.000 ! cai2020 OME3-5OOH-3OO 2 800.697 7.080 0.000 0.000 0.000 ! cai2020 OME3-5OOH-1OO 2 800.697 7.080 0.000 0.000 0.000 ! cai2020 OME3-KET15 2 760.291 6.874 0.000 0.000 0.000 ! cai2020 OME3-KET37 2 760.291 6.874 0.000 0.000 0.000 ! cai2020 OME3-KET51 2 760.291 6.874 0.000 0.000 0.000 ! cai2020 OME3-KET13 2 760.291 6.874 0.000 0.000 0.000 ! cai2020 OME3-KET31 2 760.291 6.874 0.000 0.000 0.000 ! cai2020 OME3-KET35 2 760.291 6.874 0.000 0.000 0.000 ! cai2020 OME3-KET53 2 760.291 6.874 0.000 0.000 0.000 ! cai2020 OME3-CY6B 2 679.689 6.450 0.000 0.000 0.000 ! cai2020 OME3-CY4A 2 679.689 6.450 0.000 0.000 0.000 ! cai2020 OME3-CY4B 2 679.689 6.450 0.000 0.000 0.000 ! cai2020 OME3-CY6A 2 679.689 6.450 0.000 0.000 0.000 ! cai2020 !================================================================= ! OME4 LOW-T !================================================================= OME4*-5OO 2 796.084 7.057 0.000 0.000 0.000 ! cai2020 OME4*-3OO 2 796.084 7.057 0.000 0.000 0.000 ! cai2020 OME4*-1OO 2 796.084 7.057 0.000 0.000 0.000 ! cai2020 OME4-5OOH-1* 2 796.084 7.057 0.000 0.000 0.000 ! cai2020 OME4-3OOH-7* 2 796.084 7.057 0.000 0.000 0.000 ! cai2020 OME4-1OOH-5* 2 796.084 7.057 0.000 0.000 0.000 ! cai2020 OME4-5OOH-9* 2 796.084 7.057 0.000 0.000 0.000 ! cai2020 OME4-3OOH-1* 2 796.084 7.057 0.000 0.000 0.000 ! cai2020 OME4-5OOH-3* 2 796.084 7.057 0.000 0.000 0.000 ! cai2020 OME4-5OOH-7* 2 796.084 7.057 0.000 0.000 0.000 ! cai2020 OME4-3OOH-5* 2 796.084 7.057 0.000 0.000 0.000 ! cai2020 OME4-1OOH-3* 2 796.084 7.057 0.000 0.000 0.000 ! cai2020 OME4-5OOH-9OO 2 868.648 7.416 0.000 0.000 0.000 ! cai2020 OME4-5OOH-3OO 2 868.648 7.416 0.000 0.000 0.000 ! cai2020 OME4-5OOH-7OO 2 868.648 7.416 0.000 0.000 0.000 ! cai2020 OME4-5OOH-1OO 2 868.648 7.416 0.000 0.000 0.000 ! cai2020 OME4-3OOH-7OO 2 868.648 7.416 0.000 0.000 0.000 ! cai2020 OME4-3OOH-5OO 2 868.648 7.416 0.000 0.000 0.000 ! cai2020 OME4-3OOH-1OO 2 868.648 7.416 0.000 0.000 0.000 ! cai2020 OME4-1OOH-3OO 2 868.648 7.416 0.000 0.000 0.000 ! cai2020 OME4-1OOH-5OO 2 868.648 7.416 0.000 0.000 0.000 ! cai2020 OME4-KET15 2 830.652 7.230 0.000 0.000 0.000 ! cai2020 OME4-KET59 2 830.652 7.230 0.000 0.000 0.000 ! cai2020 OME4-KET51 2 830.652 7.230 0.000 0.000 0.000 ! cai2020 OME4-KET37 2 830.652 7.230 0.000 0.000 0.000 ! cai2020 OME4-KET13 2 830.652 7.230 0.000 0.000 0.000 ! cai2020 OME4-KET53 2 830.652 7.230 0.000 0.000 0.000 ! cai2020 OME4-KET57 2 830.652 7.230 0.000 0.000 0.000 ! cai2020 OME4-KET35 2 830.652 7.230 0.000 0.000 0.000 ! cai2020 OME4-KET31 2 830.652 7.230 0.000 0.000 0.000 ! cai2020 OME4-CY6B 2 755.501 6.850 0.000 0.000 0.000 ! cai2020 OME4-CY4B 2 755.501 6.850 0.000 0.000 0.000 ! cai2020 OME4-CY4C 2 755.501 6.850 0.000 0.000 0.000 ! cai2020 OME4-CY6A 2 755.501 6.850 0.000 0.000 0.000 ! cai2020 OME4-CY4A 2 755.501 6.850 0.000 0.000 0.000 ! cai2020 !================================================================= ! OME5 LOW-T !================================================================= OME5*-1OO 2 593.8 8.46 0.000 0.000 0.000 ! RMG OME5*-3OO 2 593.8 8.46 0.000 0.000 0.000 ! RMG OME5*-5OO 2 593.8 8.46 0.000 0.000 0.000 ! RMG OME5*-7OO 2 593.8 8.46 0.000 0.000 0.000 ! RMG OME5-1OOH-3* 2 593.8 8.46 0.000 0.000 0.000 ! RMG OME5-1OOH-5* 2 593.8 8.46 0.000 0.000 0.000 ! RMG OME5-3OOH-1* 2 593.8 8.46 0.000 0.000 0.000 ! RMG OME5-3OOH-5* 2 593.8 8.46 0.000 0.000 0.000 ! RMG OME5-3OOH-7* 2 593.8 8.46 0.000 0.000 0.000 ! RMG OME5-5OOH-1* 2 593.8 8.46 0.000 0.000 0.000 ! RMG OME5-5OOH-3* 2 593.8 8.46 0.000 0.000 0.000 ! RMG OME5-5OOH-7* 2 593.8 8.46 0.000 0.000 0.000 ! RMG OME5-5OOH-9* 2 593.8 8.46 0.000 0.000 0.000 ! RMG OME5-7OOH-3* 2 593.8 8.46 0.000 0.000 0.000 ! RMG OME5-7OOH-5* 2 593.8 8.46 0.000 0.000 0.000 ! RMG OME5-1OOH-3OO 2 686.8 9.41 0.000 0.000 0.000 ! RMG OME5-1OOH-5OO 2 686.8 9.41 0.000 0.000 0.000 ! RMG OME5-3OOH-1OO 2 686.8 9.41 0.000 0.000 0.000 ! RMG OME5-3OOH-5OO 2 686.8 9.41 0.000 0.000 0.000 ! RMG OME5-3OOH-7OO 2 686.8 9.41 0.000 0.000 0.000 ! RMG OME5-5OOH-1OO 2 686.8 9.41 0.000 0.000 0.000 ! RMG OME5-5OOH-3OO 2 686.8 9.41 0.000 0.000 0.000 ! RMG OME5-5OOH-7OO 2 686.8 9.41 0.000 0.000 0.000 ! RMG OME5-5OOH-9OO 2 686.8 9.41 0.000 0.000 0.000 ! RMG OME5-7OOH-3OO 2 686.8 9.41 0.000 0.000 0.000 ! RMG OME5-7OOH-5OO 2 686.8 9.41 0.000 0.000 0.000 ! RMG OME5-KET13 2 636.7 8.71 0.000 0.000 0.000 ! RMG OME5-KET15 2 636.7 8.71 0.000 0.000 0.000 ! RMG OME5-KET31 2 636.7 8.71 0.000 0.000 0.000 ! RMG OME5-KET35 2 636.7 8.71 0.000 0.000 0.000 ! RMG OME5-KET37 2 636.7 8.71 0.000 0.000 0.000 ! RMG OME5-KET51 2 636.7 8.71 0.000 0.000 0.000 ! RMG OME5-KET53 2 636.7 8.71 0.000 0.000 0.000 ! RMG OME5-KET57 2 636.7 8.71 0.000 0.000 0.000 ! RMG OME5-KET59 2 636.7 8.71 0.000 0.000 0.000 ! RMG OME5-KET73 2 636.7 8.71 0.000 0.000 0.000 ! RMG OME5-KET75 2 636.7 8.71 0.000 0.000 0.000 ! RMG OME5-CY4A 2 554.8 8.00 0.000 0.000 0.000 ! RMG OME5-CY4B 2 554.8 8.00 0.000 0.000 0.000 ! RMG OME5-CY4C 2 554.8 8.00 0.000 0.000 0.000 ! RMG OME5-CY6A 2 554.8 8.00 0.000 0.000 0.000 ! RMG OME5-CY6B 2 554.8 8.00 0.000 0.000 0.000 ! RMG OME5-CY6C 2 554.8 8.00 0.000 0.000 0.000 ! RMG !================================================================= ! n-heptane LOW-T !================================================================= NC7-OO 2 412.000 5.350 0.000 0.000 1.000 !Seidel2015 NC7-OOH 2 412.000 5.350 0.000 0.000 1.000 !Seidel2015 NC7-OOH-OO 2 412.000 5.350 0.000 0.000 1.000 !Seidel2015 NC7-KET 2 412.000 5.350 0.000 0.000 1.000 !Seidel2015 !================================================================= ! iso-octane LOW-T !================================================================= IC8-OO 1 581.300 6.506 0.000 0.000 0.000 !Jerzembeck2009 BXC8H17O2 IC8-OOH 1 581.300 6.506 0.000 0.000 0.000 !Jerzembeck2009 AC8H16OOHXB IC8-OOH-O2 1 581.300 6.506 0.000 0.000 0.000 !Jerzembeck2009 BC8H16OOHXCO2 IC8-KET 1 581.300 6.506 0.000 0.000 0.000 !Jerzembeck2009 IC8KETBC IC8-CY 1 581.300 6.506 0.000 0.000 0.000 !Jerzembeck2009 IC8ETERAC !********************************************** ! NOx Glarborg2018 !********************************************** NO 1 139.320 3.339 0.200 1.760 4.000 ! CJP HCN 1 569.000 3.630 0.000 0.000 1.000 !(OIS) NH3 2 481.000 2.920 1.470 0.000 10.000 NH2 2 80.000 2.650 0.000 2.260 4.000 NH 1 80.000 2.650 0.000 0.000 4.000 N 0 71.400 3.298 0.000 0.000 0.000 !(*) NNH 2 71.400 3.798 0.000 0.000 1.000 !(*) N2H4 2 205.000 4.230 0.000 4.260 1.500 N2H3 2 200.000 3.900 0.000 0.000 1.000 !(*) N2H2 2 71.400 3.798 0.000 0.000 1.000 !(*) H2NN 2 71.400 3.798 0.000 0.000 1.000 ! = N2H2 NH2OH 2 116.700 3.492 0.000 0.000 1.000 ! = NHOH H2NO 2 116.700 3.492 0.000 0.000 1.000 ! JAM HNOH 2 116.700 3.492 0.000 0.000 1.000 ! JAM HNO 2 116.700 3.492 0.000 0.000 1.000 !(*) HON 2 116.700 3.492 0.000 0.000 1.000 ! = HNO NO2 2 333.590 3.852 0.400 0.000 1.000 ! CJP HONO 2 350.000 3.950 1.639 0.000 1.000 ! CJP HNO2 2 350.000 3.950 1.639 0.000 1.000 ! = HONO NO3 2 400.000 4.200 0.200 0.000 1.000 ! CJP HONO2 2 400.000 4.200 0.200 0.000 1.000 ! = NO3 N2O 1 232.400 3.828 0.000 0.000 1.000 !(*) HNC 1 569.000 3.630 0.000 0.000 1.000 ! = HCN CN 1 75.000 3.856 0.000 0.000 1.000 !(OIS) HNCO 2 232.400 3.828 0.000 0.000 1.000 !(OIS) HOCN 2 232.400 3.828 0.000 0.000 1.000 !(JAM) HCNO 2 232.400 3.828 0.000 0.000 1.000 ! JAM NCO 1 232.400 3.828 0.000 0.000 1.000 !(OIS) NCN 1 232.400 3.828 0.000 0.000 1.000 ! OIS HNCN 1 422.220 5.329 2.000 0.000 1.000 ! NCN NCNO 2 232.400 3.828 0.000 0.000 1.000 ! OIS NCNOH 2 232.400 3.828 0.000 0.000 1.000 ! est as NCNO HNCNH 1 422.220 5.329 2.000 0.000 1.000 ! NCN NCCN 1 349.000 4.361 0.000 0.000 1.000 !(OIS) CH3NO 2 436.000 3.970 0.000 0.000 2.000 ! = CH3CO CH2NO 2 232.400 3.828 0.000 0.000 1.000 !=HCNO C2H5NO 1 252.000 4.760 0.000 0.000 1.000 !CH3CH2CHO CH3CHNO 1 252.000 4.760 0.000 0.000 1.000 !CH3CH2CHO CH2CHNO 2 357.000 5.176 0.000 0.000 1.000 !C2H3CHO CHCHNO 1 357.000 5.180 0.000 0.000 1.000 !CH2CHCO CH3NO2 2 232.400 3.828 0.000 0.000 1.000 !refered to NCNO CH2NO2 2 232.400 3.828 0.000 0.000 1.000 !refered to NCNO C2H5NO2 2 503.072 5.340 1.670 8.880 1.000 !refered to C4H9OH CH2CH2NO2 2 503.072 5.340 1.670 8.880 1.000 ! refered to C4H9OH CH3CHNO2 2 503.072 5.340 1.670 8.880 1.000 ! refered to C4H9OH CH3ONO 2 232.400 3.828 0.000 0.000 1.000 !refered to NCNO CH3ONO2 2 459.500 5.036 1.700 0.000 1.000 !wjp CH3CH2ONO 2 503.072 5.340 1.670 8.880 1.000 ! refered to C4H9OH CH3CH2ONO2 2 496.000 5.200 0.000 0.000 1.000 ! wjp sc4h9o2h CH3NH2 2 481.800 3.626 0.000 0.000 1.000 ! = CH3OH CH2NH2 2 481.800 3.626 0.000 0.000 1.000 ! = CH3OH CH3NH 2 481.800 3.626 0.000 0.000 1.000 ! = CH3OH CH2NH 2 417.000 3.690 1.700 0.000 2.000 ! = CH2OH H2CN 1 569.000 3.630 0.000 0.000 1.000 ! os/jm HCNH 1 569.000 3.630 0.000 0.000 1.000 ! = H2CN CH3CH2NH2 2 436.000 3.970 0.000 0.000 2.000 ! = CH3CHO CH2CH2NH2 2 436.000 3.970 0.000 0.000 2.000 ! = CH3CHO CH3CHNH2 2 436.000 3.970 0.000 0.000 2.000 ! = CH3CHO CH3CH2NH 2 436.000 3.970 0.000 0.000 2.000 ! = CH3CHO CH2CHNH2 2 303.400 4.810 0.000 0.000 1.000 ! = c3h7 CH3CHNH 2 303.400 4.810 0.000 0.000 1.000 ! = c3h7 CH2CHNH 2 307.800 4.140 0.000 0.000 1.000 ! = c3h6 CH2CNH2 2 307.800 4.140 0.000 0.000 1.000 ! = c3h6 CH3CNH 2 307.800 4.140 0.000 0.000 1.000 ! = c3h6 CH3CHN 2 307.800 4.140 0.000 0.000 1.000 ! = c3h6 CHCHNH2 2 307.800 4.140 0.000 0.000 1.000 ! = c3h6 CH3CN 2 422.220 5.329 3.500 0.000 1.000 ! CJP CHCNH2 2 260.000 4.850 0.000 0.000 1.000 ! = c3h5 CH2CNH 2 260.000 4.850 0.000 0.000 1.000 ! = c3h5 CH2CHN 2 260.000 4.850 0.000 0.000 1.000 ! = c3h5 CH2CHN(S) 2 260.000 4.850 0.000 0.000 1.000 ! = c3h5 c-C2H3N 2 260.000 4.850 0.000 0.000 1.000 ! = c3h5 CH2CN 2 422.220 5.329 3.500 0.000 1.000 ! CJP CHCNH 1 252.000 4.760 0.000 0.000 1.000 ! = c3h4 H2NCHO 2 307.800 4.140 0.000 0.000 1.000 ! = c3h6 H2NCO 2 307.800 4.140 0.000 0.000 1.000 ! = c3h6 CH3NHCH3 2 436.000 3.970 0.000 0.000 2.000 ! = CH3CHO CH3NHCH2 2 436.000 3.970 0.000 0.000 2.000 ! = CH3CHO H3NCH3 2 436.000 3.970 0.000 0.000 2.000 ! = CH3CHO CH3NCH2 2 303.400 4.810 0.000 0.000 1.000 ! = c3h7 CH2NCH2 2 307.800 4.140 0.000 0.000 1.000 ! = c3h6 CH3NCH 2 307.800 4.140 0.000 0.000 1.000 ! = c3h6 CH3NCH3 2 436.000 3.970 0.000 0.000 2.000 ! = CH3CHO C2O 1 232.400 3.828 0.000 0.000 1.000 ! * OCHCHO 2 440.200 4.010 0.000 0.000 2.000 ! NMM CHOCHO HOCO 2 498.000 3.590 0.000 0.000 2.000 !WKM =OCHO LLNL HOCHO 2 481.800 3.626 1.7 0.000 1.000 ! WJP: CH3OH ´ END REACTIONS MOLE KELVINS ! ====================== ! H2-O2 Chain Reactions[*k2] ! ====================== H+O2=O+OH 1.040E+14 0.000 7681.41 ! [k2][k61] O+H2=H+OH 3.818E+12 0.000 3993.97 ! [k2][k20] DUPLICATE O+H2=H+OH 8.792E+14 0.000 9633.17 ! [k2][k20] DUPLICATE H2+OH=H2O+H 2.160E+08 1.510 1723.62 ! [k2][k63] OH+OH=O+H2O 3.340E+04 2.420 -969.849 ! [k2][k20] ! ============================ ! H2-O2 Dissociation Reactions[*k2] ! ============================ H2+M=2H+M 4.577E+19 -1.400 52452.30 ! [k2][k1] AR/0.0/ HE/0.0/ H2/2.5/ H2O/12.0/ CO2/3.8/ CO/1.9/ H2+AR=H+H+AR 5.840E+18 -1.100 52452.30 ! [k2][k1] H2+HE=H+H+HE 5.840E+18 -1.100 52452.30 ! [k2][k1] 2O+M=O2+M 6.165E+15 -0.500 0.00 ! [k2][k1] AR/0.0/ HE/0.0/ H2/2.5/ H2O/12.0/ CO2/3.8/ CO/1.9/ O+O+AR=O2+AR 1.886E+13 0.000 -898.492 ! [k2][k1] O+O+HE=O2+HE 1.886E+13 0.000 -898.492 ! [k2][k1] O+H+M=OH+M 4.714E+18 -1.000 0.00 ! [k2][k1] AR/0.75/ HE/0.75/ H2/2.5/ H2O/12.0/ CO2/3.8/ CO/1.9/ H2O+M=H+OH+M 6.064E+27 -3.322 60698.50 ! [k2][k81], k for Ar with efficiencies from [k82] N2/2.0/ HE/1.1/ O2/1.5/ H2/3.0/ H2O/0.0/ CO2/3.8/ CO/1.9/ H2O+H2O=H+OH+H2O 1.006E+26 -2.440 60392.00 ! [k2][k81] ! ================================= ! Formation and consumption of HO2[*k2] ! ================================= ! [k2] High-pressure limit from [k88] ! [k2] Low-pressure limit from [k82] ! [k2] Centering factors from [k87] ! ================ ! MAIN BATH GAS IS N2 (comment this reaction otherwise) !H+O2(+M)=HO2(+M) 4.65084E+12 0.440 0.00 ! LOW/6.366E+20 -1.720 263.719/ ! TROE/0.5 1.0E-30 1.0E+30/ ! AR/0.67/ HE/0.8/ O2/0.78/ H2/2.0/ H2O/14.0/ CO2/3.8/ CO/1.9/ ! ================ ! MAIN BATH GAS IS AR OR HE (comment this reaction otherwise) H+O2(+M) = HO2(+M) 4.65084E+12 0.44 0.0 LOW/9.042E+19 -1.50 247.34/ TROE/0.5 1E-30 1E+30/ H2/3.0/ H2O/21/ O2/1.1/ CO/2.7/ CO2/5.4/ HE/1.2/ N2/1.5/ ! ============== HO2+H=H2+O2 2.750E+06 2.090 -729.146 ! [k2] [k83], Scaled by 0.75 HO2+H=OH+OH 7.079E+13 0.000 148.241 ! [k2] [k84] HO2+O=O2+OH 2.850E+10 1.000 -363.784 ! [k2] [k85], Scaled by 0.60 HO2+OH=H2O+O2 2.890E+13 0.000 -249.749 ! [k2] [k86] ! ===================================== ! Formation and Consumption of H2O2[*k2] ! ===================================== HO2+HO2=H2O2+O2 4.200E+14 0.000 6021.11 ! [k2] [k97] DUPLICATE HO2+HO2=H2O2+O2 1.300E+11 0.000 -818.744 DUPLICATE H2O2(+M)=2OH(+M) 2.000E+12 0.900 24497.00 ! [k2] [k89] Rate constant is for Ar LOW / 2.490E+24 -2.300 24497.00 / TROE / 0.43 1.0E-30 1.0E+30 / N2/1.5/ HE/0.65/ O2/1.2/ H2/3.7/ H2O2/7.7/ H2O/7.5/ CO2/1.6/ CO/2.8/ H2O2+H=H2O+OH 2.410E+13 0.000 1994.97 ! [k2][k1] H2O2+H=HO2+H2 4.820E+13 0.000 3994.97 H2O2+O=OH+HO2 9.550E+06 2.000 1994.97 H2O2+OH=HO2+H2O 1.740E+12 0.000 159.799 ! [k2][k62] DUPLICATE H2O2+OH=HO2+H2O 7.590E+13 0.000 3653.27 DUPLICATE !******************************************************************************* !********** OH* ***************************************************************** !******************************************************************************* H+O+M=OH*+M 1.50e+13 0.0 3006.74 ! [k13] H2/1/ H2O/6.5/ O2/0.4/ N2/0.4/ AR/0.35/ CH+O2=CO+OH* 4.040e+13 0.0 0.0 ! [k13] OH*=OH 1.450e+06 0.0 0.0 ! [k13] OH*+H2O=OH+H2O 5.930e+12 0.5 -432.77 ! [k13] OH*+H2=OH+H2 2.950e+12 0.5 -233.43 ! [k13] OH*+N2=OH+N2 1.080e+11 0.5 -625.0 ! [k13] OH*+OH=OH+OH 6.010e+12 0.5 -384.46 ! [k13] OH*+H=OH+H 1.310e+12 0.5 -84.0 ! [k13] OH*+AR=OH+AR 1.690e+12 0.0 2080.81 ! [k13] OH*+O2=OH+O2 2.100e+12 0.5 -240.54 ! [k13] OH*+CO2=OH+CO2 2.750e+12 0.5 -487.1 ! [k13] OH*+CO=OH+CO 3.230e+12 0.5 -396.03 ! [k13] OH*+CH4=OH+CH4 3.360e+12 0.5 -319.54 ! [k13] !******************************************************************************* !********** CH* (CH(A) emission) ***************************************************************** !******************************************************************************* CH* => CH 1.900E+06 0.000 0.00 ! [k13] C2H + O2 = CO2 + CH* 3.200E+11 0.000 804.303 ! [k13] !for Shorter version CH* + M => CH + M 4.000E+10 0.500 0.00 ! DUPLICATE CH* + O2 = CH + O2 2.480E+06 2.140 -864.326 ! [k13] DUPLICATE !Additional reactions (comment out to include) !C2H + O = CO + CH* 2.500E+12 0.000 0.00 ! [k13] !C2 + OH = CO + CH* 1.110E+13 0.000 0.00 ! [k13] !C + H + M = CH* + M 3.630E+13 0.000 0.00 ! [k13] ! O2/0.4/ H2/1.0/ H2O/6.5/ CO/0.75/ CO2/1.5/ ! CH4/0.66/ AR/0.35/ N2/0.4/ !CH* + CO2 = CH + CO2 0.240 4.300 -852.321 ! [k13] !CH* + CO = CH + CO 2.440E+12 0.500 0.00 ! [k13] !CH* + CH4 = CH + CH4 1.730E+13 0.000 84.0317 ! [k13] !CH* + H2O = CH + H2O 5.300E+13 0.000 0.00 ! [k13] !CH* + H = CH + H 2.010E+14 0.000 684.258 ! [k13] !CH* + OH = CH + OH 7.130E+13 0.000 684.258 ! [k13] !CH* + H2 = CH + H2 1.470E+14 0.500 684.258 ! [k13] !CH* + AR = CH + AR 3.130E+11 0.000 0.00 ! [k13] !******************************************************************************* !********** CO ***************************************************************** !******************************************************************************* C+OH=CO+H 5.000E+13 0.00 0.0 ![k10, est. 300-3000K] O2+C=CO+O 1.200E+14 0.00 2009.9 ![k7, 1500-4200K] CO+HO2=CO2+OH 3.200E+05 2.18 9030.0 ![k8, 300-2500K] CO+O+M=CO2+M 6.170E+14 0.00 1509.5 ![k1, 300-2500K] H2/2.5/ CH4/3/ C2H6/3/ H2O/16.25/ CO/1.87/ CO2/3.75/ AR/0.87/ HE/0.87/ CO+OH=CO2+H 1.010E+11 0.00 30.0 ![k4, k0(N2), 80-3000K] DUPLICATE CO+OH=CO2+H 9.030E+11 0.00 2300.0 ![k4, k0(N2), 80-3000K] DUPLICATE CO+OH=CO2+H 1.010E+13 0.00 8050.0 ![k4, k0(N2), 80-3000K] DUPLICATE O2+CO=CO2+O 1.260E+13 0.00 23682.9 ![k9, 1000-1400K] !******************************************************************************* !********** HCO **************************************************************** !******************************************************************************* CH + OH <=> HCO + H 3.000E+13 0.000 0.00 ! [k10, est. 300-3000K] CH + CO2 <=> HCO + CO 6.383E+07 1.510 -360.00 ! [*k4, 296-3500K] HCO + M <=> CO + H + M 5.700E+11 0.660 7472.36 ! [k22] low, [k94] H2/2.0/ H2O/6.0/ CO/1.5/ CO2/2.0/ CH4/2.0/ C2H6/3.0/ HCO + HO2 <=> CO2 + OH + H 3.000E+13 0.000 0.00 ! [k1, 300-2500K] ! HCO+OH=CO+H2O 1.085E+14 0.00 0.0 ![k4, 296-2500K] ! [k94], [k1] HCO + OH <=> CO + H2O 3.011E+13 0.000 0.00 HCO + O <=> CO2 + H 3.010E+13 0.000 0.00 ! [k4, 300-2500K] HCO + O <=> CO + OH 3.010E+13 0.000 0.00 ! [k4, 300-2500K] HCO + H <=> CO + H2 9.000E+13 0.000 0.00 ! [k4, 298-2500K] HCO + O2 <=> HO2 + CO 2.700E+10 0.680 -236.00 ! [**k6, 200-2500 K] !******************************************************************************* !********** HCCO *************************************************************** !******************************************************************************* ! [*k4, 200-1000K] CH + CO (+ M) <=> HCCO (+ M) 1.024E+15 -0.400 0.00 LOW/2.285E+24 -2.500 0.00/ TROE/0.6 1.0E-31 1.0E+31/ HCCO + OH => H2 + 2CO 1.000E+14 0.000 0.00 HCCO + O <=> 2CO + H 9.640E+13 0.000 0.00 ! [k4, 280-2500K] HCCO + H <=> CH2 + CO 1.060E+13 0.000 0.00 ! [k153] HCCO + O2 <=> OH + 2CO 1.600E+12 0.000 429.146 ! [k10], Jetsurf2 !******************************************************************************* !********** CH2O *************************************************************** !******************************************************************************* CH2O+M=HCO+H+M 4.872E+15 0.00 38050.0 ![**k4, 1700–3000K] CH4/3/ C2H6/3/ O2/0.4/ H2O/6.5/ CO/0.75/ CO2/1.5/ AR/0.2/ CH2O+M=H2+CO+M 2.830E+15 0.00 32100.0 ![**k4, 1700–3000K] CH4/3/ C2H6/3/ O2/0.4/ H2O/6.5/ CO/0.75/ CO2/1.5/ AR/0.2/ CH2O+H=HCO+H2 5.740E+07 1.900 1376.88 ![250-5000K] [k95] !rate used in Part-III: CH2O+H=HCO+H2 2.011E+01 -3.81 202.0 ![**k4, 290–2500K] CH2O+O=HCO+OH 4.160E+11 0.57 1390.4 ![k4, 250–2200K] CH2O+OH=HCO+H2O 1.391E+13 0.00 304.0 ![**k4, 300–1500K] CH2O+HO2=HCO+H2O2 4.095E+04 2.50 5140.0 ![**k4, 600-2000K] CH2O+O2=HCO+HO2 8.070E+15 0.00 26844.2 ![k29] [k96] !******************************************************************************* !********** CH2OH ************************************************************** !******************************************************************************* CH2OH(+M)=CH2O+H(+M) 2.800E+14 -0.73 16515.0 ![**k4, 300-2500K] LOW / 6.022E+33 -5.39 18217.0 / TROE / 0.96 67.6 1855.0 7543.0 / H2/1.0/ H2O/6.5/ O2/0.4/ AR/0.35/ N2/0.40/ CO/0.75/ CO2/1.5/ CH4/1.0/ CH2OH+H=CH2O+H2 2.445E+13 0.00 0.0 ![**k4, 298K, 0.7k] CH2OH+H=CH3+OH 9.635E+13 0.00 0.0 ! [k1] CH2OH+O=CH2O+OH 4.221E+13 0.00 0.0 ![**k1, 300-2500K] CH2OH+OH=CH2O+H2O 2.409E+13 0.00 0.0 ![**k1, 300-2500K] CH2OH+HCO=CH2O+CH2O 1.807E+14 0.00 0.0 ![**k1, 300-2500K] CH2OH+CH3=CH2O+CH4 2.409E+12 0.00 0.0 ![**k1, 300-2500K] CH2OH+O2=CH2O+HO2 1.510E+15 -1.00 0.0 ![k94], [k98] DUPLICATE CH2OH+O2=CH2O+HO2 2.410E+14 0.00 2521.11 ![k94], [k98] DUPLICATE CH2OH+HO2 = CH2O + H2O2 1.200E+13 0.000 0.00 ![k94] [k178] !******************************************************************************* !********** CH2CO ************************************************************** !******************************************************************************* CH2CO + M <=> CH2 + CO + M 2.300E+15 0.000 28930.90 ! [**k16, 1650-1850K, 163bar] AR/0.2/ O2/0.4/ H2O/6.5/ CO/0.75/ CO2/1.5/ CH4/3.0/ C2H6/3.0/ CH2CO + H <=> CH3 + CO 3.252E+10 0.850 1430.00 ! [**k4, 298-2000K] CH2CO + H <=> HCCO + H2 1.401E+15 -0.171 4413.67 ! [k48] CH2CO + OH <=> CH3 + CO2 4.553E+11 0.000 -510.00 ! [**k4, 296-1000K, 0.37k] CH2CO + OH <=> CH2OH + CO 1.012E+12 0.000 -510.00 ! [**k4, 296-1000K, 0.60k] CH2CO + OH <=> HCCO + H2O 1.000E+13 0.000 1005.03 ! [k185] CH2CO + O <=> CH2O + CO 3.613E+11 0.000 680.00 ! [**k4, 296-1000K, 0.2k] CH2CO + O <=> HCO + H + CO 1.807E+11 0.000 680.00 ! [**k4, 296-1000K, 0.1k] CH2CO + O <=> 2HCO 1.807E+11 0.000 680.00 ! [**k4, 296-1000K, 0.1k] CH2CO + O <=> CH2 + CO2 1.084E+12 0.000 680.00 ! [**k4, 296-1000K, 0.6k] !******************************************************************************* !********** CH3O *************************************************************** !******************************************************************************* CH2O+H(+M)=CH3O(+M) 1.080E+11 0.50 1300.0 ![k10] LOW / 2.200E+30 -4.80 2780.0 / TROE / 0.758 94 1.555E+03 4.200E+03 / H2/2/ CH4/2/ C2H6/3/ H2O/6/ CO/1.5/ CO2/2/ CH3O+H=CH2O+H2 3.794E+13 0.00 300.0 ![*k4, 298-1000K, 0.7k] CH3+OH=>CH3O+H 6.943E+07 1.343 5628.14 ![k65] CH3O+H=>CH3+OH 1.500E+12 0.500 -55.2764 ![k65] CH3O+O=CH3+O2 1.129E+13 0.00 0.0 ![*k4, 298-1000K, 0.75k] DUPLICATE CH3+O2=CH3O+O 2.108E+13 0.00 16340.0 ![*k4, 1000-2500K] DUPLICATE CH3O+O=CH2O+OH 3.764E+12 0.00 0.0 ![*k4, 298-1000K, 0.25k] CH3+HO2=CH3O+OH 1.000E+12 0.269 -345.477 ![k17] CH3O+O2=CH2O+HO2 2.170E+10 0.00 880.0 ![k4, 298-1000K] !******************************************************************************* !********** CH3OH (Methanol) ************************************************************** !******************************************************************************* CH3OH(+M)=CH3+OH(+M) 2.084E+18 -0.615 46502.80 ! [k29] [k49] LOW / 1.500E+43 -6.995 49242.30 / TROE / -0.4748 35580.0 1116.0 9023.0 / CH2OH+H(+M)=CH3OH(+M) 1.060E+12 0.50 43.2 ![k18] LOW / 4.360E+31 -4.650 2552.8 / TROE / 0.6 1.00E+02 9.00E+04 1.00E+04 / H2/2/ CH4/2/ C2H6/3/ H2O/6/ CO/1.5/ CO2/2/ CH3O+H(+M)=CH3OH(+M) 2.430E+12 0.50 25.1 ![**k18] LOW / 4.660E+41 -7.440 7075.38 / TROE / 0.7 1.00E+02 9.00E+04 1.00E+04 / H2/2/ CH4/2/ C2H6/3/ H2O/6/ CO/1.5/ CO2/2/ CH3OH(+M)=CH2(S)+H2O(+M) 3.121E+18 -1.017 46086.40 ! [k49] LOW / 1.430E+47 -8.227 49958.30 / TROE / 2.545 3290.0 47320.0 47110.0 / CH3OH+HO2=CH2OH+H2O2 3.980E+13 0.0 9748.7 ![*k18] CH3OH+O2=CH2OH+HO2 2.050E+13 0.0 22562.8 ![*k18] CH3OH+H=CH2OH+H2 3.089E+09 1.24 2260.0 ![*k4, 295-2500K, 0.9k] CH3OH+H=CH3O+H2 3.433E+08 1.24 2260.0 ![*k4, 295-2500K, 0.1k] CH3OH+O=CH2OH+OH 2.222E+13 0.00 2670.0 ![*k4, 350-1000K, 0.9k] CH3OH+O=CH3O+OH 2.469E+12 0.00 2670.0 ![*k4, 350-1000K, 0.1k] CH3OH+OH=CH2OH+H2O 5.272E+06 1.92 -144.0 ![*k4, 240-2000K, 0.85k] CH3OH+OH=CH3O+H2O 9.304E+05 1.92 -144.0 ![*k4, 240-2000K, 0.15k] CH3OH+CH3=CH2OH+CH4 9.936E+00 3.45 4020.0 ![*k4, 300-2000K, 0.33k] CH3OH+CH3=CH3O+CH4 2.017E+01 3.45 4020.0 ![*k4, 300-2000K, 0.67k] !******************************************************************************* !********** CH2HCO ************************************************************* !******************************************************************************* CH2HCO <=> CH2CO + H 1.320E+34 -6.570 24853.00 ![k177] CH2HCO <=> CH3 + CO 6.510E+34 -6.870 23715.60 ![k177] CH2HCO + H <=> CH3 + HCO 9.000E+13 0.000 0.00 ! *[k26] CH2HCO + H <=> CH3CO + H 5.000E+12 0.000 0.00 ! *[k26] CH2HCO + H <=> CH2CO + H2 2.000E+13 0.000 2010.00 ! *[k26] CH2HCO + O <=> CH2CO + OH 2.000E+13 0.000 2010.00 ! *[k26] CH2HCO + OH <=> CH2CO + H2O 1.000E+13 0.000 1005.00 ! *[k26] CH2HCO + O2 <=> CH2CO + HO2 0.000 0.000 0.00 ![k185] PLOG/0.01 188000.000 2.370 11924.60/ PLOG/0.1 188000.000 2.370 13753.80/ PLOG/1.0 251000.000 2.330 11959.80/ PLOG/10.0 7.050E+07 1.630 12708.50/ CH2HCO + O2 => CH2O + CO + OH 0.000 0.000 0.00 ! [k185], [k186] PLOG/0.01 2.680E+17 -1.840 3281.41/ PLOG/0.1 1.520E+20 -2.580 4512.56/ PLOG/1.0 1.650E+19 -2.220 5195.98/ PLOG/10.0 8.953E+13 -0.600 5085.43/ !******************************************************************************* !********** CH3CHO ************************************************************* !******************************************************************************* CH3CHO=CH3+HCO 7.000E+15 0.000 41042.20 ! Baulch CH3CHO+H=CH3CO+H2 4.100E+09 1.16 1210.0 ![*k4, 298-2000K] CH3CHO+OH=CH3CO+H2O 2.891E+08 1.35 -792.0 ![*k4, 280-1000K] CH3CHO+O=CH3CO+OH 5.800E+12 0.00 910.0 ![*k4, 298-1500K] CH3CHO+HO2=CH3CO+H2O2 4.095E+04 2.50 5135.0 ![*k4, 600-1500K] CH3CHO+CH3=CH3CO+CH4 3.900E-07 5.800 1105.53 ![k179] CH3CHO+O2=CH3CO+HO2 1.204E+05 2.50 18900.0 ![*k4, 600-1500K] CH3CHO+H=CH2HCO+H2 1.850E+12 0.40 2697.5 ! [k27] CH3CHO+OH=CH2HCO+H2O 3.370E+11 0.00 -312.0 ! [k27] CH3CHO+O=CH2HCO+OH 3.720E+13 -0.20 1791.7 ! [k27] CH3CHO+HO2=CH2HCO+H2O2 2.320E+11 0.40 7498.7 ! [k27] CH3CHO+CH3=CH2HCO+CH4 2.450E+01 3.10 2883.7 ! [k27] !******************************************************************************* !********** CH3CO ************************************************************** !******************************************************************************* CH3CO(+M)=CH3+CO(+M) 3.000E+12 0.0 8630.0 ![k19] LOW / 4.215E+06 0.0 0.0 / !******************************************************************************* !********** CH ***************************************************************** !******************************************************************************* H+CH=C+H2 1.200E+14 0.00 0.0 ![**k4, 1500-2500K] CH+O=CO+H 3.970E+13 0.00 0.0 ![k4, 300-2000K] O2+CH=CO2+H 2.469E+13 0.00 0.0 ![**k4, 290-380K] O2+CH=CO+OH 8.431E+13 0.00 0.0 ![**k4, 2200-3500K] !******************************************************************************* !********** CH2(T) **************************************************************** !******************************************************************************* CH2+O=CO+H2 8.190E+13 0.00 270.0 ![**k4, 290–2500K] CH2+O=CO+H+H 1.230E+14 0.00 270.0 ![**k4, 290–2500K] CH2+H=CH+H2 1.204E+14 0.00 0.0 ![**k4, 298–3000k] CH2+O2=CO+H2O 2.720E+22 -3.30 1436.94 !ktotal:3.4E22[**k15, 1000-1800K, 50-100bar) CH2+O2=CO2+H+H 3.613E+21 -3.30 1436.94 ![**k15, 1000-1800K, 50-100bar) CH2+O2=CO2+H2 3.613E+21 -3.30 1436.94 ![**k15, 1000-1800K, 50-100bar) !******************************************************************************* !********** CH2(S) = CH2* ******************************************************* !******************************************************************************* CH2(S)+AR=CH2+AR 1.807E+10 0.93 0.0 ![*k4, 200-1000K] CH2(S)+N2=CH2+N2 1.204E+13 0.00 237.0 ![*k4, 200-1000K] CH2(S)+O2=CH2+O2 3.131E+13 0.00 0.0 ![*k4, 300-1000K] CH2(S)+H2=CH2+H2 6.022E+12 0.00 0.0 ![*k4, 200-1000K] !******************************************************************************* !********** CH3 **************************************************************** !******************************************************************************* CH3+M=CH2+H+M 1.024E+16 0.00 45600.0 ![k4, 1500-3500K] CH4/3/ C2H6/3/ O2/0.4/ H2O/6.5/ CO/0.75/ CO2/1.5/ AR/0.4/ CH3+M=CH+H2+M 6.624E+16 0.00 42800.0 ![*k4, 1500-3500K] CH4/3/ C2H6/3/ O2/0.4/ H2O/6.5/ CO/0.75/ CO2/1.5/ AR/0.4/ CH3+OH=CH2(S)+H2O 6.440E+17 -1.340 712.06 ! [k10] CH2(S)+H2=CH3+H 7.000E+13 0.00 0.0 ! [k29] CH3+O=CH2O+H 6.745E+13 0.00 0.0 ![*k4, 294-2500K, 0.8k] CH3+O=CO+H2+H 1.686E+13 0.00 0.0 ![*k4, 294-2500K, 0.2k] CH3+O2=CH2O+OH 2.641E+00 3.28 4072.86 ![k29] !******************************************************************************* !********** CH4 **************************************************************** !******************************************************************************* CH3+H(+M)=CH4(+M) 1.270E+16 -0.63 192.46 ! [k29,k10] LOW / 2.477E+33 -4.76 1226.13 / TROE / 0.783 74.0 2941.0 6964.0 / AR/0.7/ HE/0.7/ H2/2.0/ H2O/6.0/ CO2/2.0/ CO/1.5/ CH4/2.0/ C2H6/3.0/ CH4+O=CH3+OH 1.020E+09 1.50 4321.6 ![k29, k10] CH4+O2=CH3+HO2 4.878E+05 2.50 26370.0 ![*k4, 500-2000K] CH4+H=CH3+H2 6.143E+05 2.50 4817.6 ![*k4, 350-2500K], same [k29] CH4+OH=CH3+H2O 1.367E+06 2.18 1350.0 ![*k4, 250-2400K] CH4+HO2=CH3+H2O2 4.697E+04 2.50 10570.0 ![*k4, 600-2000K] CH4+CH2(S)=CH3+CH3 8.401E+12 0.00 -250.0 ![*k4, 200-1200K, k1] CH4+CH2(S)=C2H5+H 8.401E+12 0.00 -250.0 ![*k4, 200-1200K, k2, k1+k2=0.9k] CH3+CH2O=CH4+HCO 38.300 3.36 2170.0 ![*k4, 300-2000K] CH3+HCO=CH4+CO 8.480E+12 0.000 0.00 ! [k10] !******************************************************************************* !********** CH3O2 **************************************************************** !******************************************************************************* CH3 + O2 (+ M) <=> CH3O2 (+ M) 7.812E+09 0.900 0.00 ![k65] LOW/6.850E+24 -3.000 0.00/ TROE/0.6 1000.0 70.0 1700.0/ CH3O2 + CH3 => 2CH3O 5.080E+12 0.000 -709.045 ![k65] 2CH3O => CH3O2 + CH3 1.967E+12 0.176 14105.50 ![k65] CH3O2 + H => CH3O + OH 9.600E+13 0.000 0.00 ![k65] CH3O + OH => CH3O2 + H 1.720E+09 1.019 20492.50 ![k65] CH3O2 + O => CH3O + O2 3.600E+13 0.000 0.00 ![k65] CH3O + O2 => CH3O2 + O 2.229E+11 0.628 28904.50 ![k65] CH3O2 + OH => CH3OH + O2 6.000E+13 0.000 0.00 ![k65] CH3OH + O2 => CH3O2 + OH 1.536E+13 0.434 29728.60 ![k65] CH3O2 + CH3O2 => O2 + 2CH3O 1.400E+16 -1.610 934.673 ![k65] CH3O2H => CH3O + OH 6.310E+14 0.000 21256.30 ![k65] CH3O + OH => CH3O2H 2.514E+06 1.883 -1444.72 ![k65] CH3O2 + CH2O => CH3O2H + HCO 1.990E+12 0.000 5859.30 ![k65] CH3O2H + HCO => CH3O2 + CH2O 1.323E+14 -0.853 4652.76 ![k65] CH4 + CH3O2 => CH3 + CH3O2H 1.810E+11 0.000 9286.43 ![k65] CH3 + CH3O2H => CH4 + CH3O2 2.233E+12 -0.694 -329.146 ![k65] CH3OH + CH3O2 => CH2OH + CH3O2H 1.810E+12 0.000 6889.45 ![k65] CH2OH + CH3O2H => CH3OH + CH3O2 2.346E+14 -1.031 1208.04 ![k65] CH3O2 + HO2 => CH3O2H + O2 2.470E+11 0.000 -788.945 ![k65] CH3O2H + O2 => CH3O2 + HO2 5.302E+14 -0.792 17849.20 ![k65] 2CH3O2 => CH2O + CH3OH + O2 3.110E+14 -1.610 -528.141 ![k65] !END C0-C1 !******************************************************************************* !********** C2H **************************************************************** !******************************************************************************* C2H+H=C2+H2 3.607E+13 0.00 14193.0 ![k1, 300-2500K] C2H+OH=CH2+CO 1.807E+13 0.00 0.0 ![k1, 300-2500K] C2H+O=CH+CO 5.962E+13 0.00 0.0 ![*k4, 290-2500K] C2H+O2=CO+HCO 5.360E+13 -0.35 0.0 ![*k4, 200-1500K, no rec on branching, k1 = 0.33k taken, CO most probable product] C2H+O2=CO+CO+H 1.083E+14 -0.35 0.0 ![*k4, 200-1500K, no rec on branching, k1 = 0.66k taken, CO most probable product] !******************************************************************************* !********** C2H2 *************************************************************** !******************************************************************************* C2H2+M=C2H+H+M 3.999E+16 0.00 53660.2 ![*k19, 1500-3500K] CH4/3/ C2H6/3/ O2/0.4/ H2O/6.5/ CO/0.75/ CO2/1.5/ AR/0.35/ C2H2+H=C2H+H2 1.006E+10 1.64 15250.0 ![*k4, 300-3000K] C2H2+O=HCCO+H 9.394E+08 1.40 1110.0 ![*k4, 200-2500K] C2H2+O=CH2+CO 2.349E+08 1.40 1110.0 ![*k4, 200-2500K] C2H2+OH=CH2CO+H 0.000218 4.500 -502.513 ![k10], [k26] C2H2+OH=C2H+H2O 3.370E+07 2.000 7035.18 ![k10] C2H2+OH=CH3+CO 0.000483 4.000 -1005.03 ![k10] C2H2+O2=C2H+HO2 1.200E+13 0.00 37527.1 ![k1, 300-2500K] C2H2+HO2=>CH2+CO+OH 6.090E+09 0.00 4000.5 ![k1, 300-2500K] C2H2+CH2OH=CH2O+C2H3 7.200E+11 0.00 4500.0 ![k1, 300-2500K] C2H2+CO=C2H+HCO 4.818E+14 0.00 53644.5 ![k1, 300-2500K] C2H2+CH3=C2H+CH4 1.813E+11 0.00 8684.1 ![**k1, 300-2500K] ! ******************************************************************************* ! ********** H2CC *************************************************************** ! ******************************************************************************* C2H2 (+ M) = H2CC (+ M) 8.000E+14 -0.520 25502.50 ! [k26] [k99] H2/2.0/ H2O/6.0/ CO/1.5/ CO2/2.0/ CH4/2.0/ C2H6/3.0/ C2H4/2.5/ C2H2/2.5/ LOW/2.450E+15 -0.640 24974.90/ H2CC + H = C2H2 + H 1.000E+14 0.000 0.00 H2CC + OH = CH2CO + H 2.000E+13 0.000 0.00 H2CC + O2 = 2HCO 1.000E+13 0.000 0.00 !******************************************************************************* !********** C2H3 *************************************************************** !******************************************************************************* C2H3 (+ M) <=> C2H2 + H (+ M) 3.860E+08 1.620 18650.00 ! [k121] AR/0.7/ H2/2.0/ H2O/6.0/ CO/1.5/ CO2/2.0/ CH4/2.0/ C2H2/3.0/ C2H4/3.0/ C2H6/3.0/ LOW/2.565E+27 -3.400 18021.00/ TROE/1.9816 5383.7 4.2932 -0.0795/ !troe incorrect?, alpha>1, source here unknown, but same used in [k26] C2H3 + H <=> C2H2 + H2 4.215E+13 0.000 0.00 ! [**k4, 300K] C2H3 + O <=> CH3 + CO 1.000E+13 0.000 0.00 ! [**k4, 250-2000K, k1=0.333k, branching not given] C2H3 + O <=> C2H2 + OH 1.000E+13 0.000 0.00 ! [**k4, 250-2000K, k2=0.333k, branching not given] C2H3 + O <=> CH2 + HCO 1.000E+13 0.000 0.00 ! [**k4, 250-2000K, k3=0.333k, branching not give] C2H3 + OH <=> C2H2 + H2O 3.000E+13 0.000 0.00 ! [*k1, 300-2500K] C2H3 + CH3 <=> C2H2 + CH4 3.920E+13 0.000 0.00 ! [k1, 300-2500K] C2H3 + HO2 <=> CH2HCO + OH 3.000E+13 0.000 0.00 ! [k1, 300-2500K, =>CH3+CO+OH changed] C2H3 + O2 <=> HCO + CH2O 4.600E+16 -1.390 507.538 ! [*k21, 300-3500K] [k26/k37] C2H3 + O2 <=> O + CH2HCO 0.000 0.000 0.00 ! [k38] DUPLICATE PLOG/0.01 1.360E+10 0.620 -139.497/ PLOG/0.1 1.420E+10 0.620 -124.472/ PLOG/0.316 1.660E+10 0.600 -81.6583/ PLOG/1.0 2.020E+10 0.580 19.2965/ PLOG/3.16 9.750E+09 0.670 124.623/ PLOG/10.0 7.340E+09 0.720 391.005/ PLOG/31.6 1.570E+09 0.920 612.563/ PLOG/100.0 7.850E+07 1.280 704.02/ C2H3 + O2 <=> O + CH2HCO 0.000 0.000 0.00 ! [k38] DUPLICATE PLOG/0.01 7.880E+20 -2.670 3387.94/ PLOG/0.1 7.720E+20 -2.670 3373.37/ PLOG/0.316 9.870E+20 -2.700 3378.89/ PLOG/1.0 7.100E+20 -2.650 3260.80/ PLOG/3.16 4.500E+20 -2.530 3219.10/ PLOG/10.0 1.760E+23 -3.220 4370.35/ PLOG/31.6 3.140E+25 -3.770 5793.97/ PLOG/100.0 1.020E+26 -3.800 6989.95/ C2H3 + O2 <=> C2H2 + HO2 1.340E+06 1.610 -193.00 ! [*k21, 300-3500K] C2H3 + C2H <=> 2C2H2 9.635E+11 0.000 0.00 ! [k1, 300-2500K] C2H3 + CH2 <=> C2H2 + CH3 1.810E+13 0.000 0.00 ! [k1, 300-2500K] !******************************************************************************* !********** C2H4 *************************************************************** !******************************************************************************* C2H4 + M <=> H2 + H2CC + M 1.000E+14 0.000 27258.80 !1390-1870K, [180] [k37], +-35% uncertainty3.5E+14, korg*A=5.4801E+14, gives best fit to C2H4-O2 AR/0.7/ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ C2H4 + M <=> C2H3 + H + M 2.589E+17 0.000 48600.00 ! [**k4, 1500-3200K] AR/0.2/ O2/0.4/ H2O/6.5/ CO/0.75/ CO2/1.5/ CH4/3.0/ C2H6/3.0/ C2H4 + H <=> C2H3 + H2 235.000 3.630 5670.00 ! [k4, 400-2000K] CH + CH4 <=> C2H4 + H 1.325E+16 -0.940 29.00 ! [*k4, 160-750K] CH2 + CH3 <=> C2H4 + H 7.227E+13 0.000 0.00 ! [*k4, 298–30009 C2H4 + O <=> CH2HCO + H 5.420E+06 1.880 92.00 ! [**k4, k1=0.40k, 220-2000K] C2H4 + O <=> HCO + CH3 8.130E+06 1.880 92.00 ! [**k4, k1=0.60k, 220-2000K] C2H4 + OH => C2H3 + H2O 1.800E+06 2.000 1256.28 ![k36] C2H3 + H2O => C2H4 + OH 6029.000 2.400 4840.20 ![k36] C2H4 + O2 <=> C2H3 + HO2 4.200E+13 0.000 28800.00 ! [k1, 300-2500K] C2H4 + CH3 <=> C2H3 + CH4 6.022E+07 1.560 8370.00 ! [**k4, 650-2800K] 2C2H3 <=> C2H2 + C2H4 8.431E+13 0.000 0.00 ! [**k4, 298K, k not expected to increase with T] C2H4 + CO <=> C2H3 + HCO 1.512E+14 0.000 45497.10 ! [*k1, 300-2500K] !******************************************************************************* !********** C2H5 *************************************************************** !******************************************************************************* C2H4 + H (+ M) <=> C2H5 (+ M) 1.367E+09 1.463 681.00 ! [k26], [k181] LOW/2.027E+39 -6.642 2899.00/ ! TROE / -0.569 299.0 9147.0 -152.40 / !error [k26]? TROE/-0.569 299.0 -9147.0 152.4/ AR/0.7/ H2/2.0/ H2O/6.0/ CO/1.5/ CO2/2.0/ CH4/2.0/ C2H6/3.0/ C2H5 + CH3 <=> C2H4 + CH4 9.033E+11 0.000 0.00 ! [*k4, 300–2000K] C2H5 + O <=> CH3CHO + H 5.300E+13 0.000 0.00 ! [*k4, 298-1000K] C2H5 + O <=> CH2O + CH3 3.975E+13 0.000 0.00 ! [*k4, 298-1000K] C2H5 + O <=> C2H4 + OH 2.650E+13 0.000 0.00 ! [*k4, 298-1000K] C2H5 + H <=> C2H4 + H2 4.215E+13 0.000 0.00 ! [*k4, 298-2000K] C2H5 + HO2 <=> C2H4 + H2O2 3.011E+11 0.000 0.00 ! [k1, 300-2500K] 2CH3 <=> H + C2H5 0.000 0.000 0.00 ! [k29] [k182] PLOG/0.01 4.740E+12 0.105 5358.94/ PLOG/0.1 2.570E+13 -0.096 5731.71/ PLOG/1.0 3.100E+14 -0.362 6719.85/ PLOG/10.0 2.150E+10 0.885 6800.25/ PLOG/100.0 103.200 3.230 5646.28/ C2H5 + O2 <=> C2H4 + HO2 1.920E+07 1.020 -1022.08 ![k177] C2H5 + CH2OH <=> CH3OH + C2H4 2.400E+12 0.000 0.00 ! [k1, 300-2500K] C2H5 + HCO <=> C2H6 + CO 1.210E+14 0.000 0.00 ! [*k1, 300-2500K] !******************************************************************************* !********** C2H6 *************************************************************** !******************************************************************************* 2CH3 (+ M) <=> C2H6 (+ M) 1.277E+15 -0.690 87.89 ! [k29] [k183] H2O/5.0/ CO/2.0/ CO2/3.0/ LOW/8.054E+31 -3.750 493.27/ TROE/0.0 570.0 1.0E-30 1.0E+30/ C2H6 + H <=> C2H5 + H2 9.816E+13 0.000 4640.00 ! [*k4, 298–1500K] C2H6 + O <=> C2H5 + OH 1.807E+05 2.800 2920.00 ! [*k4, 500-1400K] C2H6 + OH <=> C2H5 + H2O 9.154E+06 2.000 500.00 ! [**k4, 200-2000K] C2H6 + HO2 <=> C2H5 + H2O2 1.102E+05 2.500 8480.00 ! [*k4, 500-2000K] C2H6 + O2 <=> C2H5 + HO2 7.287E+05 2.500 24740.00 ! [*k4, 500-2000K] C2H6 + CH <=> C2H4 + CH3 1.080E+14 0.000 -132.00 ! [k4, 200-700K] C2H6 + CH3 <=> C2H5 + CH4 5.601E+10 0.000 4740.00 ! [*k4, 350-1500K] DUPLICATE C2H6 + CH3 <=> C2H5 + CH4 8.431E+14 0.000 11200.00 ! [*k4, 350-1500K] DUPLICATE !******************************************************************************* !********** C2H5OH (Ethanol,CH3CH2OH) ***************************************************** !******************************************************************************* C2H5OH(+M)=C2H4+H2O(+M) 2.790E+13 0.09 33284.0 ![**k4(k27), 1000-1700K] LOW / 2.570E+83 -18.85 43510.0 / TROE / 0.7 350 800 3800 / H2O /6/ C2H5OH(+M)=CH2OH+CH3(+M) 6.000E+23 -1.68 45800.0 ![**k4(k27), 1000-1700K] LOW / 2.880E+85 -18.9 55320.0 / TROE / 0.5 200 890 4600 / H2/2/ H2O/5/ CO/2/ CO2/3/ C2H5OH(+M)=C2H5+OH(+M) 1.250E+21 -1.54 48244.0 ![**k27] LOW / 3.252E+85 -18.81 57754.0 / TROE / 0.5 300 900 5000 / H2/2/ H2O/5/ CO/2/ CO2/3/ C2H5OH+O=CH3CHOH+OH 1.880E+07 1.85 916.0 ![**k27] C2H5OH+O=CH2CH2OH+OH 9.410E+07 1.70 2747.9 ![**k27] C2H5OH+O=CH3CH2O+OH 1.580E+07 2.00 2239.6 ![**k27] C2H5OH+H=CH3CH2O+H2 1.500E+07 1.60 1529.9 ![**k27] C2H5OH+H=CH3CHOH+H2 2.580E+07 1.65 1424.3 ![**k27] C2H5OH+H=CH2CH2OH+H2 1.230E+07 1.80 2566.7 ![**k27] C2H5OH+OH=CH3CH2O+H2O 7.460E+11 0.30 821.0 ![**k27] C2H5OH+OH=CH3CHOH+H2O 4.640E+11 0.15 0.0 ![**k27] C2H5OH+OH=CH2CH2OH+H2O 1.740E+11 0.27 301.5 ![**k27] C2H5OH+HO2=CH3CH2O+H2O2 2.500E+12 0.00 12078.5 ![k27] C2H5OH+HO2=CH3CHOH+H2O2 8.200E+03 2.50 5435.3 ![k27] C2H5OH+HO2=CH2CH2OH+H2O2 1.230E+04 2.50 7951.7 ![k27] C2H5OH+CH3=CH3CH2O+CH4 1.450E+02 2.99 3850.0 ![k27] C2H5OH+CH3=CH3CHOH+CH4 7.280E+02 2.99 4001.0 ![k27] C2H5OH+CH3=CH2CH2OH+CH4 2.190E+02 3.18 4841.5 ![k27] !******************************************************************************* !********** CH2CH2OH = C2H5O *************************************************** !******************************************************************************* C2H4+OH=CH2CH2OH 2.410E+11 0.000 -1198.49 ! [k149] !******************************************************************************* !********** CH3CHOH = C2H5O **************************************************** !******************************************************************************* CH3CHOH+M=CH3CHO+H+M 1.000E+14 0.0 12581.8 ![k27] H2/2/ CH4/2/ H2O/6/ CO/1.5/ CO2/2/ AR/0.7/ CH3CHOH+H=C2H4+H2O 3.000E+13 0.0 0.0 ![k27] CH3CHOH+H=CH3+CH2OH 3.000E+13 0.0 0.0 ![k27] CH3CHOH+O=CH3CHO+OH 1.000E+14 0.0 0.0 ![k27] CH3CHOH+OH=CH3CHO+H2O 5.000E+12 0.0 0.0 ![k27] CH3CHOH+HO2=CH3CHO+2OH 4.000E+13 0.0 0.0 ![k27] CH3CHOH+CH3=C3H6+H2O 1.000E+13 0.0 0.0 ![k27] CH3CHOH+O2=CH3CHO+HO2 4.820E+13 0.0 2526.4 ![k27] DUPLICATE CH3CHOH+O2=CH3CHO+HO2 8.430E+15 -1.2 0.0 ![k27] DUPLICATE !******************************************************************************* !********** CH3CH2O = C2H5O **************************************************** !******************************************************************************* CH3CH2O+M=CH3+CH2O+M 1.350E+38 -6.96 11960.0 ![*k27] CH3CH2O+M=CH3CHO+H+M 1.160E+35 -5.89 12700.5 ![*k27] CH3CH2O+H=C2H4+H2O 3.000E+13 0.00 0.0 ![k27] CH3CH2O+H=CH3+CH2OH 3.000E+13 0.00 0.0 ![k27] CH3CH2O+OH=CH3CHO+H2O 1.000E+13 0.00 0.0 ![k27] C2H5+HO2=CH3CH2O+OH 3.000E+13 0.0 0.0 ![k28, 250-1200K] CH3CH2O+CO=C2H5+CO2 4.680E+02 3.16 2707.6 ![**k27] CH3CH2O+O2=CH3CHO+HO2 4.000E+10 0.00 553.6 ![k27] !END C2-OH !END C2 !******************************************************************************* !********** C3H2 *************************************************************** !******************************************************************************* C3H2+OH=C2H2+CO+H 5.000E+13 0.0 0.0 ![k105] C3H2+O=C2H+H+CO 6.800E+13 0.0 0.0 ![k105] C3H2+O2=C2H2+CO2 2.000E+12 0.0 0.0 ![k105] C3H2+O2=H+CO+HCCO 2.000E+12 0.000 502.513 ! [k26] C3H2 + H (+ M) <=> C3H3 (+ M) 1.020E+13 0.270 140.523 ![k58] AR/0.7/ H2/2.0/ H2O/12.0/ CH4/2.0/ CO/1.75/ CO2/3.6/ C2H6/3.0/ LOW/2.800E+30 -3.860 1668.24/ TROE/0.782 207.5 2663.0 6095.0/ !******************************************************************************* !********** C3H3 (H2CCCH) ************************************************************* !******************************************************************************* C3H3+OH=HCO+C2H3 5.000E+13 0.00 0.0 !500-2100K, [k125] C3H3+OH=C3H2+H2O 2.000E+13 0.00 0.0 ![k26] C3H3+H=C3H2+H2 5.000E+12 0.00 0.0 ![k105] C3H3+O=C2H2+CO+H 1.400E+14 0.00 0.0 !295-750K, [k59] C3H3+O=CH2O+C2H 1.400E+14 0.00 0.0 !295-750K, [k59] C3H3+O2=CH2CO+HCO 3.010E+10 0.00 1443.3 !500-900K, [k60] C3H3+O2=CH3CO+CO 3.010E+10 0.00 1443.0 !product channel identified, no rate, same as C3H3+O2=CH2CO+HCO C3H3+O2=C2H3+CO2 3.010E+10 0.00 1443.0 !product channel identified, no rate, same as C3H3+O2=CH2CO+HCO C2H2+HCCO=C3H3+CO 1.000E+11 0.00 1500.0 !295-1000K, [k122] C2H2+CH2=C3H3+H 1.200E+13 0.00 3310.0 ![k26], [k123], [k124] C2H2+CH2(S)=C3H3+H 2.000E+13 0.00 0.0 ![k26], [k103] ! ******************************************************************************* ! ********** C3H4 *************************************************************** ! ********** A-C3H4 (Allene, CH2=C=CH2) *************************************************************** ! ********** P-C3H4 (Propyne, CH3C≡CH) *************************************************************** ! ******************************************************************************* A-C3H4 <=> P-C3H4 5.000E+14 0.000 34332.90 ! [k101] 1200-1800K C3H3 + H <=> P-C3H4 1.500E+13 0.000 0.00 ![k37] C3H3 + H <=> A-C3H4 2.500E+12 0.000 0.00 ![k37] A-C3H4 + H <=> C3H3 + H2 6624.360 3.095 2774.87 ! [k157] P-C3H4 + H <=> C3H3 + H2 35711.300 2.825 2422.61 ! [k157] P-C3H4 + H <=> C2H2 + CH3 2.33057E+13 0.000 1313.00 ! [k156] 870-1346K, dominant compared to AC3H4+H=C2H2+CH3 A-C3H4 + O <=> C2H4 + CO 2.000E+07 1.800 502.513 ![k37] 98DAV/LAW P-C3H4 + O <=> HCCO + CH3 7.300E+12 0.000 1130.65 ![k37] 96ADU/BLU# P-C3H4 + O <=> C2H4 + CO 1.000E+13 0.000 1130.65 ![k37] 96ADU/BLU# A-C3H4 + OH <=> C3H3 + H2O 5.300E+06 2.000 1005.03 ![k37] 97WAN/FRE P-C3H4 + OH <=> C3H3 + H2O 1.000E+06 2.000 50.2513 ![k37] 98DAV/LAW P-C3H4 + OH <=> CH2CO + CH3 7.530E+06 1.550 1058.11 ![k177] P-C3H4 + OH <=> C2H5 + CO 1.280E+09 0.730 1295.91 ![k177] A-C3H4 + HO2 <=> C3H3 + H2O2 9.760E+10 0.120 11743.70 ![k177] P-C3H4 + HO2 <=> C3H3 + H2O2 130.000 3.370 7996.48 ![k177] C3H3 + HCO <=> A-C3H4 + CO 2.500E+13 0.000 0.00 ! [k37] C3H3 + HCO <=> P-C3H4 + CO 2.500E+13 0.000 0.00 ! [k37] C3H3 + HO2 <=> A-C3H4 + O2 3.000E+11 0.000 0.00 ! [k37] 99DAV/LAW C3H3 + HO2 <=> P-C3H4 + O2 2.500E+12 0.000 0.00 ! [k37] 99DAV/LAW A-C3H4 + CH3 <=> C3H3 + CH4 1.300E+12 0.000 3869.35 ! [k37] 87WU/KER P-C3H4 + CH3 <=> C3H3 + CH4 1.800E+12 0.000 3869.35 ! [k37] 87WU/KER A-C3H4 + C2H <=> C2H2 + C3H3 1.000E+13 0.000 0.00 ! [k37] 97WAN/FRE P-C3H4 + C2H <=> C2H2 + C3H3 1.000E+13 0.000 0.00 ! [k37] Estimated ! ******************************************************************************* ! ********** C3H5 *************************************************************** !********** A-C3H5 (.CH2CHCH2) ************************************************ !********** S-C3H5 (CH3CHCH.) ************************************************ !********** T-C3H5 (CH2C.CH3) ************************************************ ! ******************************************************************************* A-C3H4 + H (+ M) <=> A-C3H5 (+ M) 4.000E+13 0.000 0.00 ! [k106] LOW/3.000E+24 -2.000 0.00/ TROE/0.8 1.0E+15 1.0E+30/ C2H2 + CH3 (+ M) <=> A-C3H5 (+ M) 6.000E+08 0.000 0.00 ! [k106] LOW/2.000E+09 1.000 0.00/ TROE/0.5 1.0E+15 1.0E+30/ A-C3H5 <=> T-C3H5 7.060E+56 -14.080 38124.40 ![k177] A-C3H5 <=> S-C3H5 5.000E+51 -13.020 36834.50 ![k177] T-C3H5 <=> S-C3H5 1.500E+48 -12.710 27085.70 ![k177] A-C3H4 + H <=> A-C3H5 2.010E+49 -10.770 9860.49 ![k177] A-C3H4 + H <=> T-C3H5 6.700E+42 -12.460 8221.08 ![k177] P-C3H4 + H <=> T-C3H5 8.830E+52 -12.360 8264.31 ![k177] P-C3H4 + H <=> S-C3H5 1.530E+49 -11.970 7107.72 ![k177] A-C3H5 + H <=> A-C3H4 + H2 1.800E+13 0.000 0.00 ![k30, 300-2500K] S-C3H5 + H <=> P-C3H4 + H2 3.340E+12 0.000 0.00 ![k177] T-C3H5 + H <=> P-C3H4 + H2 3.340E+12 0.000 0.00 ![k177] A-C3H5 + OH <=> A-C3H4 + H2O 6.000E+12 0.000 0.00 ! [k4, 300-1000K] A-C3H5 + OH <=> C2H3CHO + H2 6.000E+12 0.000 0.00 ! [k30, 300-2500K] ktot=1.500E+13 S-C3H5 + OH => C2H4 + HCO + H 4.500E+12 0.000 0.00 ! [k30, 300-2500K] ktot=1.500E+13 T-C3H5 + OH => CH3 + CH2CO + H 4.500E+12 0.000 0.00 ! [k30, 300-2500K] ktot=1.500E+13 A-C3H5 + O <=> C2H3CHO + H 6.000E+13 0.000 0.00 ! [k105] ktot=1.800E+14 S-C3H5 + O <=> C2H4 + HCO 6.000E+13 0.000 0.00 ! [k105] ktot=1.800E+14 T-C3H5 + O <=> CH2CO + CH3 6.000E+13 0.000 0.00 ! [k105] ktot=1.800E+14 A-C3H5 + HO2 <=> C3H5O + OH 3.469E+15 -0.940 1268.29 ! k* [k177] S-C3H5 + HO2 => C2H4 + HCO + OH 2.000E+13 0.000 0.00 ! [k99] T-C3H5 + HO2 => CH3 + CH2CO + OH 2.000E+13 0.000 0.00 ! [k99] A-C3H5 + O2 <=> A-C3H4 + HO2 20600.000 2.190 8839.61 ![k177] A-C3H5 + O2 <=> C2H3CHO + OH 336000.000 1.810 9643.10 ![k177] A-C3H5 + O2 => C2H2 + CH2O + OH 9.710E+20 -2.700 12553.20 ![k177] A-C3H5 + O2 <=> CH2HCO + CH2O 3.080E+09 0.370 8497.32 ![k177] S-C3H5 + O2 <=> P-C3H4 + HO2 670000.000 1.610 -193.367 ![k177] S-C3H5 + O2 => C2H3CHO + H + O 3.030E+11 0.290 6.00503 ![k177] S-C3H5 + O2 <=> CH3CHO + HCO 4.580E+16 -1.390 510.437 ![k177] T-C3H5 + O2 <=> P-C3H4 + HO2 1.340E+06 1.610 -193.367 ![k177] T-C3H5 + O2 => CH2CO + CH3 + O 3.030E+11 0.290 6.00503 ![k177] T-C3H5 + O2 => CH3 + CO + CH2O 4.580E+16 -1.390 510.437 ![k177] T-C3H5 + O2 <=> A-C3H4 + HO2 1.920E+07 1.020 -1022.08 ![k177] A-C3H5 + CH3 <=> A-C3H4 + CH4 3.000E+12 -0.320 -50.20 ! aC3H5 [k102] T-C3H5 <=> C2H2 + CH3 2.163E+10 -8.310 22668.30 ! [k111] A-C3H5 + CH3O2 <=> C3H5O + CH3O 7.000E+12 0.000 -502.03 ![k177] ! --------------------------------- C2H3CHO (C3H4O)--------------------------------------------------------- C2H3 + HCO <=> C2H3CHO 1.800E+13 0.000 0.00 ![k177] C3H3 + OH <=> C2H3CHO 7.530E+06 1.550 1058.11 ![k177] C2H3CHO + H => C2H3 + CO + H2 4.090E+09 1.160 1208.24 ![k177] C2H3CHO + O => C2H3 + CO + OH 5.840E+12 0.000 909.181 ![k177] C2H3CHO + OH => C2H3 + CO + H2O 2.890E+08 1.350 -790.281 ![k177] C2H3CHO + HO2 => C2H3 + CO + H2O2 40900.000 2.500 5127.21 ![k177] C2H3CHO + CH3 => C2H3 + CO + CH4 3.490E-08 6.210 819.106 ![k177] ! --------------------------------- C3H5O --------------------------------------------------------- C3H5O <=> C2H3CHO + H 1.000E+14 0.000 14622.60 ![k36], [k177] C3H5O + O2 => C2H3CHO + HO2 1.000E+12 0.000 3014.59 ![k36], [k177] C3H5O => C2H3 + CH2O 1.464E+20 -1.968 17633.20 ![k36] C2H3 + CH2O => C3H5O 1.500E+11 0.000 5326.63 ![k36] ! ******************************************************************************* ! ********** C3H6 *************************************************************** ! ******************************************************************************* A-C3H5 + H (+ M) <=> C3H6 (+ M) 2.000E+14 0.000 0.00 ! [k106] AR/0.7/ H2/2.0/ H2O/6.0/ CO/1.5/ CO2/2.0/ CH4/2.0/ C2H6/3.0/ LOW/1.330E+60 -12.000 3003.00/ TROE/0.02 1097.0 1097.0 6860.0/ CH3 + C2H3 (+ M) <=> C3H6 (+ M) 2.500E+13 0.000 0.00 ! [k106] AR/0.7/ H2/2.0/ H2O/6.0/ CO/1.5/ CO2/2.0/ CH4/2.0/ C2H6/3.0/ LOW/4.270E+58 -11.940 4917.00/ TROE/0.175 1341.0 60000.0 10140.0/ C2H4 + CH2(S) <=> C3H6 9.640E+13 0.000 0.00 ! [k6, 300-1000K] C2H4 + CH2 <=> C3H6 3.200E+12 0.000 2600.00 C3H6 <=> C2H2 + CH4 3.500E+12 0.000 35000.00 ! 1200-1800K, [k107] C3H6 + H <=> A-C3H5 + H2 172835.000 2.500 1247.27 ! [k155, 500-2500K] C3H6 + H <=> S-C3H5 + H2 782878.000 2.500 6167.92 ! [k155, 950-2500K] C3H6 + H <=> T-C3H5 + H2 390235.000 2.500 2924.30 ! [k155, 1000-2500K] C3H6 + O <=> A-C3H5 + OH 1.800E+11 0.700 2959.20 ! [k30, 300-2500K], [k102] C3H6 + O <=> S-C3H5 + OH 1.204E+11 0.700 4501.70 ! [k30, 300-2500K] C3H6 + O <=> T-C3H5 + OH 6.022E+10 0.700 3833.04 ! [k30, 300-2500K] C3H6 + OH <=> A-C3H5 + H2O 3.100E+06 2.000 -150.00 ! [k30, 300-2500K], [k102] C3H6 + OH <=> S-C3H5 + H2O 2.144E+06 2.000 1398.53 ! [k30, 300-2500K] C3H6 + OH <=> T-C3H5 + H2O 1.109E+06 2.000 728.68 ! [k30, 300-2500K] C3H6 + HO2 <=> A-C3H5 + H2O2 9640.000 2.600 7003.00 ! [k30, 300-2500K] C3H6 + CH3 <=> A-C3H5 + CH4 2.216 3.500 2854.70 ! [k30, 300-2500K] C3H6 + CH3 <=> S-C3H5 + CH4 1.350 3.500 6456.28 ! [k30, 300-2500K] C3H6 + CH3 <=> T-C3H5 + CH4 0.840 3.500 5859.30 ! [k30, 300-2500K] C3H6 + O2 <=> A-C3H5 + HO2 6.022E+13 0.00 24009.0 ! [k30, 300-2500K] C3H6 + H <=> C2H4 + CH3 8.000E+21 -2.390 5618.09 ! [k30??, k37] PLOG/0.1 8.800E+16 -1.05 6461.0/ PLOG/1.0 8.000E+21 -2.390 5618.1/ PLOG/10.0 3.300E+24 -3.04 15610.0/ C3H6 + O <=> C2H5 + HCO 3.500E+07 1.650 -493.00 ! [k30, 300-2500K], [k106] C3H6 + O <=> CH2HCO + CH3 1.200E+08 1.600 164.6 ![k177] !******************************************************************************* !********** nC3H7 ************************************************************** !******************************************************************************* C3H6+H(+M)=nC3H7(+M) 1.330E+13 0.00 1641.0 ! [k106] LOW / 6.260E+38 -6.66 3523.0 / TROE / 1.000E+00 1.000E+03 1.310E+03 4.810E+04 / H2/2/ CH4/2/ C2H6/3/ H2O/6/ CO/1.5/ CO2/2/ AR/0.7/ nC3H7+O2=C3H6+HO2 9.000E+10 0.00 0.0 ![500-900K] [k90] nC3H7=C2H4+CH3 1.200E+13 0.00 15125.7 !300-2500K, [k90] !******************************************************************************* !********** iC3H7 ************************************************************** !******************************************************************************* C3H6 + H (+ M) <=> iC3H7 (+ M) 1.330E+13 0.000 785.00 ! [k106] AR/0.7/ H2/2.0/ H2O/6.0/ CO/1.5/ CO2/2.0/ CH4/2.0/ C2H6/3.0/ LOW/8.700E+42 -7.500 2376.00/ TROE/1.0 1000.0 645.4 6844.0/ iC3H7 + H <=> C3H6 + H2 3.613E+12 0.000 0.00 ! [300-2500K] [k90] iC3H7 + H <=> C2H5 + CH3 2.409E+13 0.000 0.00 ! [300-2500K] [k90] iC3H7 + OH <=> C3H6 + H2O 2.410E+13 0.000 0.00 ! [300-2500K] [k90] iC3H7 + HO2 <=> CH3CHO + CH3 + OH 2.410E+13 0.000 0.00 ! [300-2500K] [k90] iC3H7 + O <=> CH3CHO + CH3 4.818E+13 0.000 0.00 ! [300-2500K] [k90] iC3H7 + O2 <=> C3H6 + HO2 1.265E+11 0.000 0.00 ! [k106] iC3H7 + CH3 <=> C3H6 + CH4 2.200E+14 -0.680 0.00 ! [300-2500K] [k90] iC3H7 <=> C2H4 + CH3 1.000E+12 0.000 17368.00 ! [713-814K] [k151] 2iC3H7 <=> C3H8 + C3H6 2.120E+14 -0.700 0.00 ! [300 - 2500K] [k90] !******************************************************************************* !********** C3H8 *************************************************************** !******************************************************************************* C3H8=iC3H7+H 6.300E+15 0.00 47750.0 ! [300-2500K] [k79] C3H8=nC3H7+H 1.580E+16 0.00 49074.0 ! [300-2500K] [k79] C3H8(+M)=CH3+C2H5(+M) 1.100E+17 0.00 42470.0 ! [**k6, 700-2000K] LOW / 7.830E+18 0.00 32700.0 / TROE / 0.5 1.000E+15 1.000E+30 / ! source unclear H2/2.5/ H2O/12/ CO/1.9/ CO2/3.8/ AR/0.75/ HE/0.75/ C3H8+H=nC3H7+H2 1.330E+06 2.54 3400.0 ! [300 - 2500K] [k90] C3H8+H=iC3H7+H2 1.300E+06 2.40 2250.0 ! [300 - 2500K] [k90] C3H8+O=nC3H7+OH 1.927E+05 2.68 1870.0 ! [300 - 2500K] [k90] C3H8+O=iC3H7+OH 4.760E+04 2.71 1060.5 ! [300 - 2500K] [k90] C3H8+OH=nC3H7+H2O 1.400E+03 2.66 264.6 ! [k106] C3H8+OH=iC3H7+H2O 2.700E+04 2.39 204.5 ! [k106] C3H8+HO2=nC3H7+H2O2 4.760E+04 2.55 8300.0 ! **[300 - 2500K] [k90] C3H8+HO2=iC3H7+H2O2 9.640E+03 2.60 7000.0 ! [300 - 2500K] [k90] C3H8+O2=nC3H7+HO2 3.980E+13 0.00 25633.0 ! **[300 - 2500K] [k90] C3H8+O2=iC3H7+HO2 3.980E+13 0.00 23950.0 ! [300 - 2500K] [k90] C3H8+CH3=nC3H7+CH4 9.033E-01 3.65 3600.0 ! *[300 - 2500K] [k90] C3H8+CH3=iC3H7+CH4 1.505E+00 3.46 2758.0 ! *[300 - 2500K] [k90] C3H8+iC3H7=nC3H7+C3H8 8.400E-03 4.20 4366.1 ! [k106] !END C3 !******************************************************************************* !********** C4H2 *************************************************************** !******************************************************************************* C4H2+O=C3H2+CO 2.891E+13 0.00 864.3 !300-1000K, [k109] C4H2+OH=C3H3+CO 2.580E+19 -2.44 1524.62 ![k99] C2H2+C2H=C4H2+H 9.030E+13 0.00 0.0 ![k6, 300-2700K] C2H2+C2H2=C4H2+H2 1.510E+13 0.00 21350.0 ![k110] !******************************************************************************* !********** H2CCCCH = iC4H3 ************************************************************ !******************************************************************************* iC4H3(+M)=C4H2+H(+M) 1.120E+14 0.00 27638.2 ![k100] LOW / 2.000E+15 0.00 24120.6 / TROE / 1.0 1.0 1.0E+8 / AR/0.2/ O2/0.4/ H2O/6.5/ CO2/1.5/ CO/0.75/ CH4/3.0/ C2H6/3.0/ iC4H3+H=C4H2+H2 5.000E+13 0.00 0.0 ![k100] C3H2+CH2=iC4H3+H 1.000E+14 0.00 402.0 ![k102] C3H3+CH=iC4H3+H 7.000E+13 0.00 0.0 ![k100] C2H2+C2H2=iC4H3+H 2.000E+12 0.00 29107.5 ![k105] iC4H3+O=CH2CO+C2H 2.000E+13 0.00 0.0 ![k100] iC4H3+OH=C4H2+H2O 3.000E+13 0.00 0.0 ![k100] iC4H3+O2=CH2CO+HCCO 1.000E+12 0.00 0.0 ![k100] iC4H3+CH2=A-C3H4+C2H 2.000E+13 0.00 0.0 ![k127] iC4H3+C2H3=2C3H3 4.000E+12 0.00 0.0 ![k128] !******************************************************************************* !********** C4H4 (Vinylacetylene, 1-BUTEN-3-YNE) ******************************* !******************************************************************************* C4H4+M=iC4H3+H+M 8.630E+12 0.00 29709.0 ![k105] C4H4+H=iC4H3+H2 3.000E+07 2.00 2512.6 !R387, [k127] C4H4+OH=iC4H3+H2O 1.000E+07 2.00 1005.0 ![k100] C4H4+O=A-C3H4+CO 3.000E+13 0.00 920.0 ![k105] C4H4+C2H3=>iC4H3+C2H4 5.000E+11 0.00 8150.0 ![k102] C4H4+C2H=>iC4H3+C2H2 4.000E+13 0.00 0.0 !625-3400K, [k104] C2H3+C2H2=>C4H4+H 2.000E+13 0.00 12562.8 ![k102] C3H3+CH2=C4H4+H 4.000E+13 0.00 0.0 ![k102] C4H4=C2H2+C2H2 1.150E+15 0.00 43456.4 ![k101] C2H4+C2H=C4H4+H 1.200E+13 0.00 0.0 ![k1, 300-2500K] C4H4+O=C3H3+HCO 3.200E+08 1.44 276.5 ! !******************************************************************************* !********** n-C4H5 (CH2=CHCH=CH*,CH2CHCHCH) ************************************************************* !******************************************************************************* C4H4+H=C4H5 1.300E+51 -11.92 8291.5 !1 atm [k37], [k103] C2H3+C2H2=C4H5 9.300E+38 -8.76 6030.1 !1 atm [k37], [k103] C4H5+H=C4H4+H2 1.500E+13 0.00 0.0 ![k103] C4H5+H=iC4H5+H 1.000E+14 0.00 0.0 ![k100] C4H5+OH=C4H4+H2O 2.500E+12 0.00 0.0 ![k103] C4H5+HCO=C4H6+CO 5.000E+12 0.00 0.0 ![k37] 97WAN/FRE C4H5+HO2=C2H3+CH2CO+OH 6.600E+12 0.00 0.0 ![k37] 97WAN/FRE C4H5+HO2=C4H6+O2 6.000E+11 0.00 0.0 ![k37] Estimated C4H5+H2O2=C4H6+HO2 1.210E+10 0.00 -299.5 ![k37] 97WAN/FRE C4H5+O2=CH2CO+CH2HCO 4.160E+10 0.00 1256.3 ![k111] !******************************************************************************* !********** iC4H5 (CH2CCHCH2) ************************************************************* !******************************************************************************* iC4H5=C4H5 1.500E+13 0.00 34070.0 ![k105] iC4H5+H=C4H4+H2 3.000E+13 0.00 0.0 ![k103] iC4H5+H=C3H3+CH3 2.000E+13 0.00 1005.0 !Estimated [k37] iC4H5+OH=C4H4+H2O 5.000E+12 0.00 0.0 ![k103] iC4H5+HCO=C4H6+CO 5.000E+12 0.00 0.0 ![k37], 97WAN/FRE iC4H5+HO2=C2H3+CH2CO+OH 6.600E+12 0.00 0.0 ![k37], 97WAN/FRE iC4H5+H2O2=C4H6+HO2 1.210E+10 0.00 -299.5 ![k37], 97WAN/FRE iC4H5+O2=CH2CO+CH2HCO 2.160E+10 0.00 1256.3 ![k37], = C4H5-2+O2 C4H4+H=iC4H5 4.900E+51 -11.92 8894.5 ![k37], 1 atm RRKM WAN/FRE C2H3+C2H2=iC4H5 1.600E+46 -10.98 9346.7 ![k37], 1 atm RRKM WAN/FRE C2H3+C2H3=iC4H5+H 1.200E+22 -2.44 6861.3 ! 1atm, [k37],[k103] !******************************************************************************* !********** C4H6 *************************************************************** !******************************************************************************* C4H6=C3H3+CH3 2.000E+15 0.00 37500.0 ![1100-1600K] [k108] C4H6=iC4H5+H 5.700E+36 -6.27 56458.8 ![k37], RRKM 1 atm WAN/FRE PLOG/0.0263 8.200E+51 -10.92 59502.0 / PLOG/0.1184 3.300E+45 -8.95 58258.3 / PLOG/1.0 5.700E+36 -6.27 56458.8 / C4H6=C4H5 + H 5.300E+44 -8.620 62114.6 ![k37], RRKM 1 atm WAN/FRE PLOG/0.0263 3.500E+61 -13.87 65164.3 / PLOG/0.1184 8.500E+54 -11.78 64056.3 / PLOG/1.0 5.300E+44 -8.62 62114.6 / C4H6=C4H4+H2 2.500E+15 0.0 47587.9 ![k37], 96HID/HIG C2H3+C2H3=C4H6 2.000E+13 0.0 0.0 ! 900-1100K, [k115] C4H6+H=C4H5+H2 1.330E+06 2.53 6150.75 ![k37], = C2H4+H C4H6+H=iC4H5+H2 6.650E+05 2.53 4643.2 ![k37], Estimated P-C3H4 + CH3 <=> C4H6 + H 8.940E+07 1.140 6221.36 ![k177] A-C3H4 + CH3 <=> C4H6 + H 2.830E+08 1.060 5608.83 ![k177] C2H4+C2H3=C4H6+H 5.000E+11 0.0 3680.0 ![k102] C4H6+O=C4H5+OH 0.750E+07 1.90 1879.4 ![k37], = C2h4+O C4H6+O=iC4H5+OH 0.750E+07 1.90 1879.4 ![k37], = C2h4+O C4H6+O=C2H4+CH2CO 1.000E+12 0.0 0.0 !CHA89 [k111] C4H6+O=P-C3H4+CH2O 1.000E+12 0.0 0.0 !CHA89 [k111] C4H6+OH=C4H5+H2O 6.200E+06 2.0 1730.0 ![k102] C4H6+OH=iC4H5+H2O 3.100E+06 2.0 202.0 ![k102] C4H6+OH=A-C3H5+CH2O 2.000E+12 0.0 0.0 !CHA89 [k111] C4H6+OH=CH2CO+C2H5 1.000E+12 0.0 0.0 !CHA89 [k111] C4H6+O2=iC4H5+HO2 4.000E+13 0.0 29095.5 ![k102] C4H6+CH3=C4H5+CH4 2.000E+14 0.0 11457.3 ![k37], 96HID/HIG C4H6+CH3=iC4H5+CH4 7.000E+13 0.00 7810.0 ![k102] C4H6+C2H3=C4H5+C2H4 5.000E+13 0.0 11457.3 ![k37], 96HID/HIG C4H6+C2H3=iC4H5+C2H4 2.500E+13 0.0 9949.7 ![k37], 96HID/HIG !******************************************************************************* !********** nC4H7 ************************************************************** !******************************************************************************* nC4H7 <=> A-C3H4 + CH3 1.000E+11 0.000 18593.00 ! [k74] nC4H7 (+ M) <=> C2H4 + C2H3 (+ M) 1.780E+14 0.000 18607.00 ! [500-2000K, 0.5-100atm] [k116] LOW / 4.155E+37 -6.26 18967.1 / TROE / 1.0 50.0 1670.0 / nC4H7 (+ M) <=> C4H6 + H (+ M) 3.170E+13 0.000 17166.50 ! [500-2000K, 0.5-100atm] [k116] LOW / 1.439E+28 -3.68 13805.2 / TROE / 0.81 50.0 1150.0 / nC4H7 + H <=> C4H6 + H2 3.160E+12 0.000 0.00 ! [k153] / [k74] nC4H7 + O2 <=> C4H6 + HO2 1.000E+11 0.000 0.00 ! [k153] / [k74] nC4H7 + CH3 <=> C4H6 + CH4 1.000E+13 0.000 0.00 ! [k153] / [k74] nC4H7 + C2H3 <=> C4H6 + C2H4 4.000E+12 0.000 0.00 ! [k153] / [k74] nC4H7 + C2H5 <=> C4H6 + C2H6 4.000E+12 0.000 0.00 ! [k153] / [k74] ! ******************************************************************************* ! ********** C4H8 (1-butene, 2-butene) *************************************************************** ! ******************************************************************************* ! ******************************************************************************* ! ********** C4H8-1 (1-butene) *************************************************************** ! ******************************************************************************* nC4H7 + H (+ M) <=> C4H8-1 (+ M) 3.600E+13 0.000 0.00 ! [k37], = nC3H7+H AR/0.7/ H2/2.0/ H2O/6.0/ CO/1.5/ CO2/2.0/ CH4/2.0/ C2H6/3.0/ LOW/3.010E+48 -9.320 2931.50/ TROE/0.498 1314.0 1314.0 50000.0/ A-C3H5 + CH3 (+ M) <=> C4H8-1 (+ M) 1.000E+14 -0.320 -131.809 ! [k37], 91TSA AR/0.7/ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ LOW/3.910E+60 -12.810 3140.70/ TROE/0.104 1606.0 60000.0 6118.4/ C2H5 + C2H3 (+ M) <=> C4H8-1 (+ M) 1.500E+13 0.000 0.00 ! [k37], 86TSA/HAM AR/0.7/ H2/2.0/ H2O/6.0/ CO/1.5/ CO2/2.0/ CH4/2.0/ C2H6/3.0/ LOW/1.550E+56 -11.790 4514.80/ TROE/0.198 2277.9 60000.0 5723.2/ C4H8-1 + H <=> nC4H7 + H2 1.000E+14 0.000 1960.00 ! [k153] 2xisomers C4H8-1 + H <=> C3H6 + CH3 1.000E+13 0.000 0.00 ! [k74] C4H8-1 + H <=> C2H4 + C2H5 1.000E+13 0.000 0.00 ! [k74] C4H8-1 + O <=> nC4H7 + OH 1.300E+13 0.000 2256.30 ! [k74] C4H8-1 + O <=> C2H4 + CH3CHO 1.250E+12 0.000 0.00 ! [k74] C4H8-1 + O <=> C3H6 + CH2O 2.500E+12 0.000 0.00 ! [k74] C4H8-1 + O <=> nC3H7 + HCO 1.000E+06 2.340 -500.00 C4H8-1 + OH <=> nC4H7 + H2O 1.000E+13 0.000 600.00 ! [k75] C4H8-1 + O2 <=> nC4H7 + HO2 1.000E+14 0.000 19794.60 ! [k153] [k76] C4H8-1 + HO2 <=> nC4H7 + H2O2 1.000E+11 0.000 8588.00 ! [k153] C4H8-1 + CH3 <=> nC4H7 + CH4 1.000E+11 0.000 3680.00 ! [k153] ! ******************************************************************************* ! ********** C4H8-2 (2-butene) *************************************************************** ! ******************************************************************************* C4H8-2 + H (+ M) <=> sC4H9 (+ M) 1.330E+13 0.000 783.819 ! [k37] AR/0.7/ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ LOW/8.700E+42 -7.500 2372.76/ TROE/1.0 1000.0 645.4 6844.3/ C4H8-2 + H <=> nC4H7 + H2 3.400E+05 2.500 1251.26 ![k37] C4H8-2 + O <=> C2H4 + CH3CHO 2.400E+08 1.650 164.322 ![k37] C4H8-2 + OH <=> nC4H7 + H2O 6.200E+06 2.000 -149.749 ![k37] C4H8-2 + O2 <=> nC4H7 + HO2 5.000E+13 0.000 26783.90 ![k37] C4H8-2 + HO2 <=> nC4H7 + H2O2 1.420E+04 2.770 7493.97 ![k37] C4H8-2 + CH3 <=> nC4H7 + CH4 4.400E+00 3.500 2851.76 ![k37] !******************************************************************************* !********** iC4H9 ************************************************************** !******************************************************************************* C3H6+CH3(+M)=iC4H9(+M) 9.600E+10 0.0 4021.9 ! [k26] LOW / 1.300E+28 -4.27 1221.7 / TROE / 0.565 60000.0 534.2 3007.2 / AR/0.7/ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0 / iC4H9+H=iC3H7+CH3 1.900E+35 -5.83 11291.5 ! [k26] PLOG/0.1 1.100E+32 -5.04 8422.1 / PLOG/1.0 1.900E+35 -5.83 11291.5 / PLOG/10.0 1.350E+40 -7.02 15577.9 / iC4H9+CH3=iC4H8+CH4 6.000E+12 -0.32 0.0 ! [k26] iC4H9+O2=iC4H8+HO2 2.400E+10 0.0 0.0 ! [k26] iC4H9+OH=iC4H8+H2O 1.200E+13 0.0 0.0 ! [k26] iC4H9+H=iC4H8+H2 9.000E+11 0.0 0.0 ! [k26] !******************************************************************************* !********** iC4H8 ************************************************* !********** CH3C(CH3)=CH2 Isobutene ************************************************* !******************************************************************************* iC4H8=T-C3H5+CH3 1.500E+16 0.0 46788.0 ![1000-1800K] [k67] iC4H8+H(+M)=iC4H9 (+ M) 1.330E+13 0.0 1638.54 ! [k26] LOW / 6.260E+38 -6.66 3517.59 / TROE / 1.0 1000.0 1310.0 48097.0 / AR/0.7/ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0 / iC4H8+H=iC4H7+H2 1.200E+06 2.54 3396.98 ! [k26] iC4H8+H=C3H6+CH3 8.000E+21 -2.39 5618.09 ! [k26] iC4H8+O=2CH3+CH2CO 1.200E+08 1.65 164.32 ! [k26] iC4H8+O=iC3H7+HCO 3.500E+07 1.65 -488.44 ! [k26] iC4H8+O=iC4H7+OH 2.900E+05 2.50 1829.15 ! [k26] iC4H8+OH=iC4H7+H2O 1.500E+08 1.53 389.45 ! [k26] iC4H8+HO2=iC4H7+H2O2 2.000E+04 2.55 7788.94 ! [k26] iC4H8+O2=iC4H7+HO2 2.700E+13 0.0 25577.90 ! [k26] iC4H8+CH3=iC4H7+CH4 9.100E-01 3.65 3592.96 ! [k26] ! ******************************************************************************* ! ********** iC4H7 ************************************************************** ! ********** CH2C(CH3)=CH2 2-Methylallyl radical ******************************* ! ******************************************************************************* iC4H7 <=> A-C3H4 + CH3 1.000E+13 0.000 25641.70 ! [k153] iC4H7 + M <=> C2H4 + C2H3 + M 1.000E+11 0.000 18600.00 ! [k153] iC4H7 + O2 => A-C3H4 + CH2O + OH 7.290E+29 -5.710 10778.90 ! [k111], [k36] ! ******************************************************************************* ! ********** pC4H9 (nC4H9) ****************************************************** ! ******************************************************************************* pC4H9 <=> C2H4 + C2H5 2.500E+13 0.000 14472.00 ![k77] pC4H9 + H <=> C4H8-1 + H2 1.800E+12 0.000 0.00 ![k37] pC4H9 + O2 <=> C4H8-1 + HO2 1.000E+12 0.000 1005.00 ![k77] ! ******************************************************************************* ! ********** sC4H9 ************************************************************** ! ******************************************************************************* sC4H9 <=> C4H8-1 + H 1.000E+13 0.000 20000.00 ![k77] sC4H9 <=> C3H6 + CH3 2.000E+14 0.000 16683.00 ![k77] sC4H9 + H <=> C4H8-1 + H2 3.200E+12 0.000 0.00 ![k37] sC4H9 + H <=> C4H8-2 + H2 2.100E+12 0.000 0.00 ![k37] sC4H9 + O2 <=> C4H8-1 + HO2 5.100E+10 0.000 0.00 ![k37] sC4H9 + O2 <=> C4H8-2 + HO2 1.200E+11 0.000 0.00 ![k37] ! ******************************************************************************* ! ********** tC4H9 ************************************************************** ! ******************************************************************************* tC4H9 => H + iC4H8 7.840E+45 -9.640 27193.80 ![k177] iC4H8 + H => tC4H9 2.140E+41 -8.430 7271.06 ![k177] tC4H9 + H <=> iC3H7 + CH3 0.000 0.000 0.00 ! [k26] PLOG/0.1 2.800E+34 -5.690 10301.50/ PLOG/1.0 2.600E+36 -6.120 12884.40/ PLOG/10.0 2.600E+36 -6.120 12884.40/ tC4H9 + CH3 <=> iC4H8 + CH4 3.800E+15 -1.000 0.00 ! [k26] tC4H9 + O2 <=> iC4H8 + HO2 0.837 3.600 6010.00 ! [k46] tC4H9 + OH <=> iC4H8 + H2O 1.800E+13 0.000 0.00 ! [k26] tC4H9 + O <=> iC4H8 + OH 1.800E+14 0.000 0.00 ! [k26] tC4H9 + H <=> iC4H8 + H2 5.420E+12 0.000 0.00 ! [k26] tC4H9 => C3H6 + CH3 1.340E+71 -17.290 31616.00 ![k177] !******************************************************************************* !********** N-C4H10 (=nC4H10) ************************************************** !******************************************************************************* nC3H7 + CH3 (+ M) = N-C4H10 (+ M) 1.930E+14 -0.320 0.00 ![k37] AR/0.7/ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ LOW/2.680E+61 -13.240 3015.08/ TROE/1.0 1000.0 1433.9 5328.8/ C2H5 + C2H5 (+ M) = N-C4H10 (+ M) 1.880E+14 -0.500 0.00 ![k37] AR/0.7/ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ LOW/2.610E+61 -13.420 3015.08/ TROE/1.0 1000.0 1433.9 5328.8/ N-C4H10+H=pC4H9+H2 3.800E+13 0.0 6118.7 ! 250-500K, [k78] N-C4H10+H=sC4H9+H2 2.108E+13 0.0 3962.7 ! 250-500K, [k78] N-C4H10+O=pC4H9+OH 1.120E+14 0.0 3945.0 ! [k77] N-C4H10+O=sC4H9+OH 5.620E+13 0.0 2613.1 ! [k77] N-C4H10+OH=pC4H9+H2O 8.710E+09 1.05 910.0 ! [k77] N-C4H10+OH=sC4H9+H2O 2.570E+09 1.25 352.0 ! [k77] N-C4H10+O2=pC4H9+HO2 6.000E+13 0.0 26300.0 ! [k73] N-C4H10+O2=sC4H9+HO2 4.000E+13 0.0 25025.0 ! [k73] N-C4H10+CH3=pC4H9+CH4 1.290E+12 0.0 5829.0 ! [k77] N-C4H10+CH3=sC4H9+CH4 7.940E+11 0.0 4774.0 ! [k77] !END C4 !******************************************************************************* !********** nC4H9OH (nButanol) ************************************************************* !******************************************************************************* nC4H9OH = CH3 + C3H6OH 2.500E+16 0.0 42410 ![1126-1231K], [k71] nC4H9OH = C2H5 + CH2CH2OH 2.500E+16 0.0 41150 ![1126-1231K], [k71] nC4H9OH = nC3H7 + CH2OH 2.500E+16 0.0 41150 ![1126-1231K], [k71] nC4H9OH = C4H8-1 + H2O 9.900E+13 0.0 35089 ![1126-1231K], [k71] nC4H9O-2 + H = nC4H9OH 5.000E+10 0.0 0.0 ![k72] nC4H9O-4 + H = nC4H9OH 5.000E+10 0.0 0.0 ![k72] nC4H9OH + O = nC4H9O-2 + OH 4.289E+05 2.65 1298.32 !k51, [k52] nC4H9OH + O = nC4H9O-4 + OH 4.289E+05 2.79 1097.31 !k51, [k52] nC4H9OH + H = nC4H9O-2 + H2 1.140e+06 2.25 2733.67 !CBS-QB3, [k52] nC4H9OH + H = nC4H9O-4 + H2 9.250e+05 2.28 1889.45 !CBS-QB3, [k52] nC4H9OH + OH = nC4H9O-2 + H2O 1.900E+06 1.9 130.653 !k51, [k52] nC4H9OH + OH = nC4H9O-4 + H2O 3.900E+06 1.9 80.402 !k51, [k52] nC4H9OH + CH3 = nC4H9O-2 + CH4 9.290e+00 3.37 3914.57 !CBS-QB3, [k52] nC4H9OH + CH3 = nC4H9O-4 + CH4 1.530e+01 3.31 3492.46 !CBS-QB3, [k52] nC4H9OH + O2 = nC4H9O-2 + HO2 1.588E+14 0.00 23964.8 !k51, [k52] nC4H9OH + O2 = nC4H9O-4 + HO2 1.588E+14 0.00 23964.8 !k51, [k52] !******************************************************************************* !********** nC4H9O-2 (CH3CHCH2CH2OH) ************************************************************* !******************************************************************************* C4H8-1 + OH = nC4H9O-2 1.00e+11 0.0 4121.0 ![k69] C3H6 + CH2OH = nC4H9O-2 1.00e+11 0.0 4121.0 ![k69] H + nC4H7OH = nC4H9O-2 1.00e+13 0.0 1457.0 ![k69] !******************************************************************************* !********** nC4H9O-4 (CH3CH2CH2CHOH) ************************************************************* !******************************************************************************* nC4H9O-4 = CH2CHOH + C2H5 1.516E+12 0.602 14633.20 ![k65] nC4H9O-4 = nC4H9O-2 3.800E+10 0.670 18392.00 ![k65] nC4H9O-4 = nC4H7OH + H 4.065E+11 0.400 17804.00 ![k65] nC4H9O-4 + O2 = nC3H7CHO + HO2 4.683E+11 0.330 -534.422 !k51, [k52] DUPLICATE nC4H9O-4 + O2 = nC3H7CHO + HO2 0.000 0.000 0.00 !k51, [k52] DUPLICATE PLOG/0.00986923 4.830E+15 -0.8809 445.704/ PLOG/0.0986923 4.910E+15 -0.8828 448.287/ PLOG/0.986923 5.730E+15 -0.9015 473.463/ PLOG/9.86923 1.900E+16 -1.0462 675.802/ PLOG/98.6923 4.500E+17 -1.4228 1369.89/ !******************************************************************************* !********** CH2CHOH (Ethenol) ************************************************** !******************************************************************************* CH2CHOH+OH = CH2HCO+H2O 7.460e+11 0.300 821.0 ![k69] CH2CHOH+H = CH2HCO+H2 1.500e+07 1.600 1527.0 ![k69] CH2CHOH+O = CH2HCO+OH 2.810e+13 0.000 2613.0 ![k69] CH2CHOH+HO2 = CH2HCO+H2O2 5.600e+12 0.000 8895.0 ![k69] CH2CHOH+CH3 = CH2HCO+CH4 3.980e+11 0.000 4774.0 ![k69] !keto-enol tautomerization CH2CHOH = CH3CHO 7.420e+46 -10.56 33879.4 ![k66] !******************************************************************************* !********** C3H6OH (CH2CH2CH2OH) ************************************************** !******************************************************************************* C2H4+CH2OH = C3H6OH 1.000e+11 0.0 4121.0 ![k69] C2H2+CH2OH+2H = C3H6OH 1.000e+13 0.0 1457.0 ![k69] A-C3H4+OH+2H = C3H6OH 1.000e+13 0.0 1457.0 ![k69] !******************************************************************************* !********** nC3H7CHO (C4H8O, nbutanal) ************************************************** !******************************************************************************* nC3H7CHO=C2H5+CH2HCO 3.000E+16 .000 41206.0 !Ranzi nC3H7CHO=nC3H7+HCO 3.000E+16 .000 42714.0 !Ranzi nC3H7CHO = nC3H7CO + H 5.000E+15 0.000 42713.60 ![k70] nC3H7CHO = C3H6CHO + H 5.000E+15 0.000 47733.70 ![k70] nC3H7CHO + H = nC3H7CO + H2 1.200E+14 0.000 3517.59 ![k70] nC3H7CHO + H = C3H6CHO + H2 1.300E+06 2.400 2246.73 ![k70] nC3H7CHO + O = nC3H7CO + OH 5.850E+12 0.000 908.543 ![k70] nC3H7CHO + O = C3H6CHO + OH 47700.000 2.710 1058.29 ![k70] nC3H7CHO + OH = nC3H7CO + H2O 2.650E+12 0.000 -366.834 ![k70] nC3H7CHO + OH = C3H6CHO + H2O 4.680E+07 1.610 -17.5879 ![k70] nC3H7CHO + HO2 = nC3H7CO + H2O2 1.700E+12 0.000 5376.88 ![k70] nC3H7CHO + HO2 = C3H6CHO + H2O2 5.600E+12 0.000 8889.45 ![k70] nC3H7CHO + CH3 = nC3H7CO + CH4 1.700E+12 0.000 4241.21 ![k70] nC3H7CHO + CH3 = C3H6CHO + CH4 27050.000 2.260 3661.81 ![k70] nC3H7CHO + O2 = nC3H7CO + HO2 2.000E+13 0.500 21206.00 ![k70] nC3H7CHO + O2 = C3H6CHO + HO2 4.000E+13 0.000 23964.80 ![k70] !******************************************************************************* !********** nC3H7CO (C4H7O) ************************************************** !******************************************************************************* nC3H7CO + M = nC3H7 + CO + M 8.640E+15 0.000 7236.18 ![k70] nC3H7CO = CH2CO + C2H5 2.745E+09 1.410 18005.00 nC3H7CO = C2H5CHCO + H 4.658E+10 0.790 21381.90 !******************************************************************************* !********** C3H6CHO (C4H7O) ************************************************** !******************************************************************************* C3H6CHO = C3H6 + HCO 8.249E+12 -0.180 11005.00 ![k70] C3H6CHO = C2H4 + CH2HCO 7.400E+11 0.000 11040.20 ![k70] C3H6CHO = C2H5CHCO + H 8.431E+15 -0.600 20301.50 ![k69] !******************************************************************************* !********** C2H5CHCO (C4H6O) ************************************************** !******************************************************************************* C2H5CHCO + OH = nC3H7 + CO2 3.730E+12 0.000 -507.538 ![k70] C2H5CHCO + H = nC3H7 + CO 4.400E+12 0.000 733.166 ![k70] C2H5CHCO + O = C3H6 + CO2 3.200E+12 0.000 -219.598 ![k70] !END nButanal !******************************************************************************* !********** nC4H7OH (C4H8O, nbutenol) optional ************************************************** !******************************************************************************* nC4H7OH <=> A-C3H5 + CH2OH 6.644E+19 -1.132 37482.40 ! [k65] nC4H7OH <=> nC4H7 + OH 2.367E+20 -1.189 47400.00 ! [k66] nC4H7OH <=> C2H3 + CH2CH2OH 6.644E+19 -1.132 37500.00 ! [k66] nC4H7OH <=> C2H5 + CH2HCO 2.214E+22 -1.576 49000.00 ! [k66] !END !******************************************************************************* !********** OMEs (OME0-5) ************************************************** !******************************************************************************* !================================================================= ! DME !================================================================= DME (+ M) <=> CH3 + CH3O (+ M) 2.330E+19 -0.660 42345.00 ! 500-2000K, 0.01-300bar, [k139] LOW/1.722E+59 -11.400 46953.00/ TROE/1.0 1.0E-30 880.0/ N2/1.5/ H2/3.0/ H2O/9.0/ CO/2.25/ CO2/3.0/ CH4/3.0/ C2H6/4.5/ DME/5.0/ DME + HO2 <=> DME*-1 + H2O2 2.000E+13 0.000 8291.46 ! [k158] korg=1.680E+13 DME + O <=> DME*-1+ OH 7.750E+08 1.360 1130.65 ! [k138] DME + H <=> DME*-1+ H2 7.721E+06 2.090 1700.50 ! [k142] DME + OH <=> DME*-1+ H2O 935000.00 2.290 -392.312 ! [k142] DME + CH3 <=> DME*-1+ CH4 1.600 3.780 4867.89 ! [k142] k*/4.4 DME + CH3O <=> DME*-1 + CH3OH 6.020E+11 0.000 2047.24 ! [k142] DME + O2 <=> DME*-1 + HO2 4.100E+13 0.000 22567.80 ! [k159] DME*-1 + CH2O <=> DME + HCO 5490.000 2.800 2945.77 ! [k159] DME*-1 <=> CH3 + CH2O 0.000 0.000 0.00 ![k142] PLOG/0.01 7.494E+23 -4.5152 12681.50/ PLOG/0.1 6.921E+28 -5.7271 13816.50/ PLOG/1.0 4.229E+29 -5.6103 14521.80/ PLOG/10.0 6.608E+27 -4.7073 14942.30/ PLOG/100.0 2.659E+29 -4.9358 15972.60/ OCHO + M <=> H + CO2 + M 2.443E+15 -0.500 13320.00 ! [k36] ! --------------------- HOCHO (CH2O2) Formic acid -------------------------------------- HOCH2O <=> HOCHO + H 1.000E+14 0.000 7487.44 ! [k161] 298-343K CH2O + OH <=> HOCH2O 6.310E+06 1.630 2150.75 ! [k163] HOCHO + M <=> CO + H2O + M 2.300E+13 0.000 25125.60 ! [k162] 1280-2030K, 0.75–2.8 atm ! OH/ 0.0/ ! TM 31102023 can be added to avoid dup with HOCHO + OH <=> H2O + CO + OH HOCHO + M <=> CO2 + H2 + M 1.500E+16 0.000 28643.20 ! [k162] 1280-2030K, 0.75–2.8 atm HOCHO <=> HCO + OH 4.593E+18 -0.460 54422.10 ! [k164] HOCHO + OH <=> H2O + CO2 + H 2.620E+06 2.060 460.302 ! [k164] HOCHO + OH <=> H2O + CO + OH 1.850E+07 1.510 -483.417 ! [k164] HOCHO + H <=> H2 + CO2 + H 4.240E+06 2.100 2446.23 ! [k164] HOCHO + H <=> H2 + CO + OH 6.030E+13 -0.350 1501.51 ! [k164] HOCHO + CH3 <=> CH4 + CO + OH 3.900E-07 5.800 1105.53 ! [k164] HOCHO + HO2 <=> H2O2 + CO + OH 1.000E+12 0.000 5989.95 ! [k164] HOCHO + O <=> CO + 2OH 1.770E+18 -1.900 1494.97 ! [k164] COCO* = CH3O + CH2O 5.430E+15 -0.69 11186.0 ! [k146] same as CH3OCHO + H COCO* = CH3OCHO + H 5.430E+15 -0.69 11186.0 ! [k146] ! CH3OCHO (methyl formate) CH3OCHO + H <=> CH2OCHO + H2 665000.000 2.540 3394.97 ! [k48] CH3OCHO + OH <=> CH2OCHO + H2O 5.270E+09 0.970 796.985 ! [k48] CH3OCHO + H <=> CH3OCO + H2 650000.000 2.400 2246.73 ! [k90] CH3OCHO + OH <=> CH3OCO + H2O 1.580E+07 1.800 469.347 ! [k48] CH3OCHO <=> OCHO + CH3 3.370E+29 -15.950 57500.00 ! [1000-2000K] [k47] CH3OCHO (+ M) <=> CH3OH + CO (+ M) 2.000E+13 0.000 30150.80 ![k165] 948-1112K, Dooley/Jacobs HE/1.2/ H2/3.0/ O2/1.1/ H2O/6.0/ CO/2.7/ CO2/5.4/ LOW/2.400E+59 -11.800 35879.40/ TROE/0.23991 555.11 8.33678E+09 8.21394E+09/ CH2O + HCO <=> CH2OCHO 1.500E+11 0.000 5979.90 ! [k48], Ref: Curran estimate CH3OCO <=> CH3 + CO2 1.550E+12 0.515 15173.00 ! [300-2500K] [k80] CH3OCO <=> CH3O + CO 7.370E+12 0.479 23792.00 ! [300-2500K] [k80] !END DME !================================================================= ! OME1 !================================================================= OME1 (+ M) <=> COCO* + CH3 (+ M) 2.330E+19 -0.660 42281.20 ! [k112], analogy CH3OCH3=CH3+CH3O [k139] LOW/1.720E+59 -11.400 46882.20/ TROE/1.0 1.0E-30 880.0/ AR/1.0/ H2/3.0/ H2O/9.0/ CO/2.25/ CO2/3.0/ CH4/3.0/ C2H6/4.5/ OME1 (+ M) <=> DME + CH2O (+ M) 1.000E+14 0.000 32768.80 ! [k48] LOW/5.720E+96 -23.000 40609.50/ TROE/0.00117 379.0 1.58E+07 4730.0/ OME1 <=> DME*-1+ CH3O 6.200E+24 -2.290 42879.40 !*k/2, k*org 1.240E+25 [k112] OME1 (+ M) => CH3OH + HCO + CH3 (+ M) 1.000E+14 0.000 32768.80 ! [k68] LOW/5.720E+96 -23.000 40609.50/ TROE/0.00117 379.0 1.58E+07 4730.0/ OME1 + H <=> OME1*-1 + H2 9.300E+12 0.000 1702.00 ! [k145] OME1 + OH <=> OME1*-1 + H2O 60.6373 3.49803 -1108.75 ! [k112] OME1 + O <=> OME1*-1 + OH 2.689E+07 2.000 1322.61 ! [k48] OME1 + CH3 <=> OME1*-1 + CH4 10.190 3.780 4868.34 ! [k48] OME1 + HO2 <=> OME1*-1 + H2O2 1680.000 0.000 8889.45 ! [k48] OME1 + CH3O <=> OME1*-1 + CH3OH 6.020E+11 0.000 2047.24 ! [k48] OME1 + O2 <=> OME1*-1 + HO2 18800.000 2.822 21402.40 ! [k166] OME1 + H <=> OME1*-3 + H2 7.400E+12 0.000 1592.96 ! [k48] OME1 + OH <=> OME1*-3 + H2O 18924.800 2.72174 -625.057 ! [k112] OME1 + O <=> OME1*-3 + OH 1.600E+13 0.000 1526.63 ! [k48] OME1 + CH3 <=> OME1*-3 + CH4 9.993E+11 0.000 4908.04 ! [k48] OME1 + HO2 <=> OME1*-3 + H2O2 29500.000 2.600 6984.92 ! [k48] OME1 + CH3O <=> OME1*-3 + CH3OH 1.000E+12 0.000 2287.44 ! [k48] OME1 + O2 <=> OME1*-3 + HO2 1.260E+07 2.000 20273.50 ! [k166] OME1*-1 <=> DME*-1+ CH2O 2.490E+14 -0.040 12430.70 ! [k160] OME1*-3 <=> CH3OCHO + CH3 6.170E+08 1.290 6857.90 ! [k160] !O*COCHO O*COCHO => OCHO + CH2O 1.340E+13 -0.400 12366.80 ![k48] ! OCOCHO OCHO + HCO <=> OCOCHO 5.500E+06 0.020 845.00 ! [k51] OCOCHO + H <=> OCHO + CO + H2 2.720E+07 1.940 3959.80 ![k167] OCOCHO + OH <=> OCHO + CO + H2O 1.610E+06 1.870 13216.10 ![k167] !================================================================= ! OME2 !================================================================= OME2 <=> COCO* + DME*-1 1.180E+11 0.000 24190.00 ! [k145] OME2 = OME1*-1 + CH3O 2.240E+25 -2.290 42879.40 ! [k112], korg 1.240E+25 analogy OME1 OME2 (+ M) <=> CH3 + COCOCO* (+ M) 2.330E+19 -0.660 42281.20 ! [k112], analogy OME1 LOW / 1.720E+59 -11.40 46882.20 / TROE / 1.0 1.0E-30 880.0 / AR/1.0/ H2/3.0/ H2O/9.0/ CO/2.25/ CO2/3.0/ CH4/3.0/ C2H6/4.5/ OME2 (+ M) => CH3OH + HCO + DME*-1 (+ M) 1.000E+14 0.000 32768.80 ![k68] LOW/5.720E+96 -23.000 40609.50/ TROE/0.00117 379.0 1.58E+07 4730.0/ OME2*-1 <=> OME1*-1 + CH2O 7.430E+13 0.010 12839.10 ![k160] OME2*-3 <=> CH3OCHO + DME*-1 1.540E+12 0.270 7194.19 ![k160] OME2*-3 <=> COCOCHO + CH3 5.680E+09 1.060 7326.31 ![k160] OME2 + H <=> OME2*-1 + H2 9.300E+12 0.000 1702.00 ! [k145] OME2 + OH <=> OME2*-1 + H2O 1.954E+07 1.890 -183.72 ! [k48] OME2 + O <=> OME2*-1 + OH 2.689E+07 2.000 1322.61 ! [k48] OME2 + CH3 <=> OME2*-1 + CH4 10.190 3.780 4868.34 ! [k48] OME2 + HO2 <=> OME2*-1 + H2O2 1680.000 0.000 8889.45 ! [k48] OME2 + CH3O <=> OME2*-1 + CH3OH 6.020E+11 0.000 2047.24 ! [k48] OME2 + O2 <=> OME2*-1 + HO2 18800.000 2.822 21402.40 ! [k166] OME2 + H <=> OME2*-3 + H2 7.400E+12 0.000 1592.96 ! [k48] OME2 + OH <=> OME2*-3 + H2O 18924.800 2.72174 -625.057 ! [k112] OME2 + O <=> OME2*-3 + OH 1.600E+13 0.000 1526.63 ! [k48] OME2 + CH3 <=> OME2*-3 + CH4 9.993E+11 0.000 4908.04 ! [k48] OME2 + HO2 <=> OME2*-3 + H2O2 29500.000 2.600 6984.92 ! [k48] OME2 + CH3O <=> OME2*-3 + CH3OH 1.000E+12 0.000 2287.44 ! [k48] OME2 + O2 <=> OME2*-3 + HO2 1.260E+07 2.000 20273.50 ! [k166] !COCOCO* COCOCO* = COCO* + CH2O 5.430E+15 -0.69 11186.0 ![k146] COCOCO* = COCOCHO + H 5.430E+15 -0.69 11186.0 ![k146] ! COCOCHO COCOCHO + H <=> C*OCOCHO + H2 2.297E+04 2.90 2614.82 ![k167] COCOCHO + H <=> COCOC*O + H2 6.500E+05 2.40 2246.73 ![k167] COCOCHO + H <=> COC*OCHO + H2 5.207E+07 1.89 2641.53 ![k167] COCOCHO + OH <=> C*OCOCHO + H2O 6.064E+01 3.50 -1108.75 ![k167] COCOCHO + OH <=> COCOC*O + H2O 1.580E+07 1.80 469.35 ![k167] COCOCHO + OH <=> COC*OCHO + H2O 1.892E+04 2.72 -625.06 ![k167] COCOCHO + HO2 <=> C*OCOCHO + H2O2 1.320E+01 3.56 6377.49 ![k167] COCOCHO + HO2 <=> COCOC*O + H2O2 4.820E+03 2.60 6989.95 ![k167] COCOCHO + HO2 <=> COC*OCHO + H2O2 2.260E+02 3.16 5909.09 ![k167] COCOCHO + CH3 <=> C*OCOCHO + CH4 1.458E-02 4.25 3790.82 ![k167] COCOCHO + CH3 <=> COCOC*O + CH4 7.550E-01 3.46 2754.27 ![k167] COCOCHO + CH3 <=> COC*OCHO + CH4 1.301E+02 3.12 4012.88 ![k167] COCOC*O => DME*-1 + CO2 1.890E+09 0.130 4007.19 ![k48] analogy CH3OCO=CH3+CO2 PLOG/0.0066 6.630E+07 -0.070 3962.16/ PLOG/0.0395 2.210E+08 0.000 3937.54/ PLOG/0.0921 5.120E+08 0.000 3984.27/ PLOG/0.2632 9.560E+08 0.050 3988.89/ PLOG/1.0 1.890E+09 0.130 4007.19/ PLOG/10.0 1.060E+10 0.180 4209.80/ ! COC*OCHO COC*OCHO <=> OCOCHO + CH3 3.370E+29 -15.950 57500.00 ! [1000-2000K] [k47] ! C*OCOCHO C*OCOCHO <=> CH2OCHO + CH2O 1.340E+13 -0.400 12366.80 ! [k48] !================================================================= ! iOME2 = CH(OCH3)3 !================================================================= iOME2 = O*CH(OCH3)2 + CH3 4.658E+26 -1.79 42554.7 !*k to E+26 [k51] !iOME2 = OME1*-1 + CH3O 4.210E+22 -0.360 51070.5 !DLRConcise-v1 typo iOME2 = OME1*-3 + CH3O 4.210E+22 -0.360 51070.5 ![k51] iOME2 = iOME2*-3 + H 4.562E+16 -2.02 45585.8 !300-1500K, [k51] iOME2 = iOME2*-1 + H 1.048E+16 0.05 48833.3 !300-1500K, [k51] iOME2 = OHCH(OCH3)2 + CH2 4.900E+18 -0.81 48472.0 !300-1500K, [k51] OHCH(OCH3)2 = OME1*-3 + OH 3.600E+21 -1.59 50397.0 OHCH(OCH3)2 = O*CH(OCH3)2 + H 6.600E+16 -0.73 53525.0 iOME2*-1 = OME1*-3 + CH2O 2.206E+14 0.34 10945.4 !300-1500K, [k51] iOME2 + H = iOME2*-1 + H2 1.620E+05 0.00 938 ![k51] iOME2 + O = iOME2*-1 + OH 6.300E+07 0.00 2646 !300-2500K, [k51] iOME2 + OH <=> iOME2*-1 + H2O 68.6524 3.400 -9885.00 !298-1500K [k184] iOME2 + CH3 = iOME2*-1 + CH4 6.570E-13 5.58 1960 ![k51] iOME2 + HO2 = iOME2*-1 + H2O2 1.050E-09 4.85 5208 !100-3000K, [k51] iOME2*-3 = OC(OCH3)2 + CH3 4.462E+05 2.84 325 !300-1500K, [k51] iOME2 + H = iOME2*-3 + H2 4.140E-01 2.34 1347 ![k51] iOME2 + O = iOME2*-3 + OH 3.830E-01 2.41 7457 ![k51] iOME2 + OH <=> iOME2*-3 + H2O 168.620 3.400 -9885.00 !298-1500K [k184] iOME2 + CH3 = iOME2*-3 + CH4 4.370E-07 3.72 5172 !300-2000K, iOME2 + HO2 = iOME2*-3 + H2O2 2.800E+06 0.00 8060 ![k51] O*CH(OCH3)2 = CH3OCHO + CH3O 2.471E+00 3.5 7818 ![k51] OC(OCH3)2 = O*C(OCH3)O + CH3 1.020E+22 -1.61 44864 !300-2500K, [k51] OC(OCH3)2 = CH3OCO + CH3O 2.380E+23 -2.06 52802 !300-1500K, [k51] O*C(OCH3)O = CH3OCO + O 2.925E+16 -0.41 52321 !303-2000K, [k51] O*C(OCH3)O = CH3O + CO2 3.084E+17 -1.52 1925 !Dooley CO2 + CH3O <=> CH3OCOO , diverse rates [k51] !END iOME2 !================================================================= ! OME3 !================================================================= OME3 <=> OME1*-1 + COCO* 1.180E+11 0.000 24190.00 ! [k145] OME3 <=> DME*-1+ COCOCO* 1.180E+11 0.000 24190.00 ! [k145] OME3 <=> OME2*-1 + CH3O 2.240E+25 -2.290 42879.40 ! [k112], korg 1.240E+25 analogy OME1 OME3 (+ M) <=> CH3 + COCOCOCO* (+ M) 2.330E+19 -0.660 42281.20 ! [k112], analogy OME1 LOW / 1.720E+59 -11.40 46882.20 / TROE / 1.0 1.0E-30 880.0 / AR/1.0/ H2/3.0/ H2O/9.0/ CO/2.25/ CO2/3.0/ CH4/3.0/ C2H6/4.5/ OME3 (+ M) => CH3OH + HCO + OME1*-1 (+ M) 1.000E+14 0.000 32768.80 ![k68] LOW/5.720E+96 -23.000 40609.50/ TROE/0.00117 379.0 1.58E+07 4730.0/ OME3*-1 <=> OME2*-1 + CH2O 7.430E+13 0.010 12839.10 ![k160] OME3*-3 <=> OME1*-1 + CH3OCHO 1.540E+12 0.270 7194.19 ![k160] OME3*-3 <=> COCOCOCHO + CH3 5.680E+09 1.060 7326.31 ![k160] OME3*-5 <=> COCOCHO + DME*-1 3.080E+12 0.270 7194.19 ![k160] OME3 + H <=> OME3*-1 + H2 9.300E+12 0.000 1702.00 ! [k145] OME3 + OH <=> OME3*-1 + H2O 1.954E+07 1.890 -183.72 ! [k48] OME3 + O <=> OME3*-1 + OH 2.689E+07 2.000 1322.61 ! [k48] OME3 + CH3 <=> OME3*-1 + CH4 10.190 3.780 4868.34 ! [k48] OME3 + HO2 <=> OME3*-1 + H2O2 1680.000 0.000 8889.45 ! [k48] OME3 + CH3O <=> OME3*-1 + CH3OH 6.020E+11 0.000 2047.24 ! [k48] OME3 + O2 <=> OME3*-1 + HO2 18800.000 2.822 21402.40 ! [k166] OME3 + H <=> OME3*-3 + H2 7.400E+12 0.000 1592.96 ! [k48] OME3 + OH <=> OME3*-3 + H2O 18924.800 2.72174 -625.057 ![k112] OME3 + O <=> OME3*-3 + OH 1.600E+13 0.000 1526.63 ! [k48] OME3 + CH3 <=> OME3*-3 + CH4 9.993E+11 0.000 4908.04 ! [k48] OME3 + HO2 <=> OME3*-3 + H2O2 29500.000 2.600 6984.92 ! [k48] OME3 + CH3O <=> OME3*-3 + CH3OH 1.000E+12 0.000 2287.44 ! [k48] OME3 + O2 <=> OME3*-3 + HO2 1.260E+07 2.000 20273.50 ! [k166] OME3 + H <=> OME3*-5 + H2 7.400E+12 0.000 1592.96 ! [k48] OME3 + OH <=> OME3*-5 + H2O 18924.800 2.72174 -625.057 ![k112] OME3 + O <=> OME3*-5 + OH 1.600E+13 0.000 1526.63 ! [k48] OME3 + CH3 <=> OME3*-5 + CH4 9.993E+11 0.000 4908.04 ! [k48] OME3 + HO2 <=> OME3*-5 + H2O2 29500.000 2.600 6984.92 ! [k48] OME3 + CH3O <=> OME3*-5 + CH3OH 1.000E+12 0.000 2287.44 ! [k48] OME3 + O2 <=> OME3*-5 + HO2 1.260E+07 2.000 20273.50 ! [k166] ! COCOCOCO* COCOCOCO* => COCOCO* + CH2O 5.430E+15 -0.69 11186.0 ![k146] COCOCOCO* => COCOCOCHO + H 5.430E+15 -0.69 11186.0 ![k146] ! COCOCOCHO COCOCOCHO + H <=> C*OCOCOCHO + H2 2.297E+04 2.90 2614.82 !analogy OME1 COCOCOCHO + H <=> COC*OCOCHO + H2 5.207E+07 1.89 2641.53 !analogy OME1 COCOCOCHO + H <=> COCOC*OCHO + H2 5.207E+07 1.89 2641.53 !analogy OME1 COCOCOCHO + H <=> COCOCOC*O + H2 6.500E+05 2.40 2246.73 !analogy OME1 COCOCOCHO + OH <=> C*OCOCOCHO + H2O 6.064E+01 3.50 -1108.75 !analogy OME1 COCOCOCHO + OH <=> COC*OCOCHO + H2O 1.892E+04 2.72 -625.06 !analogy OME1 COCOCOCHO + OH <=> COCOC*OCHO + H2O 1.892E+04 2.72 -625.06 !analogy OME1 COCOCOCHO + OH <=> COCOCOC*O + H2O 1.580E+07 1.80 469.35 !analogy OME1 COCOCOCHO + HO2 <=> C*OCOCOCHO + H2O2 1.320E+01 3.56 6377.49 !analogy OME1 COCOCOCHO + HO2 <=> COC*OCOCHO + H2O2 2.260E+02 3.16 5909.09 !analogy OME1 COCOCOCHO + HO2 <=> COCOC*OCHO + H2O2 2.260E+02 3.16 5909.09 !analogy OME1 COCOCOCHO + HO2 <=> COCOCOC*O + H2O2 4.820E+03 2.60 6989.95 !analogy OME1 COCOCOCHO + CH3 <=> C*OCOCOCHO + CH4 1.458E-02 4.25 3790.82 !analogy OME1 COCOCOCHO + CH3 <=> COC*OCOCHO + CH4 1.301E+02 3.12 4012.88 !analogy OME1 COCOCOCHO + CH3 <=> COCOC*OCHO + CH4 1.301E+02 3.12 4012.88 !analogy OME1 COCOCOCHO + CH3 <=> COCOCOC*O + CH4 7.550E-01 3.46 2754.27 !analogy OME1 ! COCOCOC*O COCOCOC*O => OME1*-1 + CO2 1.890E+09 0.130 4007.19 ![k48] PLOG/0.0066 6.630E+07 -0.070 3962.16/ PLOG/0.0395 2.210E+08 0.000 3937.54/ PLOG/0.0921 5.120E+08 0.000 3984.27/ PLOG/0.2632 9.560E+08 0.050 3988.89/ PLOG/1.0 1.890E+09 0.130 4007.19/ PLOG/10.0 1.060E+10 0.180 4209.80/ ! COCOC*OCHO OCOCHO + DME*-1<=> COCOC*OCHO 4.500E+07 -0.670 3351.00 ! [k51] COCOCHO + HCO <=> COCOC*OCHO 4.500E+07 -0.670 3351.00 ! [k51] ! COC*OCOCHO COC*OCOCHO <=> OCHO + CH2OCHO + CH3 3.370E+29 -15.950 57500.00 ! [1000-2000K] [k47] OCHO + CH2OCHO <=> OCOCOCHO ! C*OCOCOCHO C*OCOCOCHO <=> C*OCOCHO + CH2O 1.340E+13 -0.400 12366.80 ! [k48] !END OME3 !================================================================= ! OME4 !================================================================= OME4 = DME*-1 + COCOCOCO* 1.180E+11 0.000 24190.00 ! [k145] OME4 = OME1*-1 + COCOCO* 1.180E+11 0.000 24190.00 ! [k145] OME4 = OME2*-1 + COCO* 1.180E+11 0.000 24190.00 ! [k145] OME4 = OME3*-1 + CH3O 2.240E+25 -2.290 42879.40 ! [k112], korg 1.240E+25 analogy OME1 OME4 (+ M) = CH3 + COCOCOCOCO* (+ M) 2.330E+19 -0.660 42281.20 ! [k112], analogy OME1 LOW/ 1.720E+59 -11.40 46882.20/ TROE/ 1.0 1.0E-30 880.0/ H2/3.0/ H2O/9.0/ AR/1.0/ CO/2.25/ CO2/3.0/ CH4/3.0/ C2H6/4.5/ OME4 (+ M) => CH3OH + HCO + OME2*-1 (+ M) 1.000E+14 0.000 32768.80 ![k68] LOW/5.720E+96 -23.000 40609.50/ TROE/0.00117 379.0 1.58E+07 4730.0/ OME4*-1 = OME3*-1 + CH2O 7.430E+13 0.010 12839.10 ![k160] OME4*-3 = OME2*-1 + CH3OCHO 1.540E+12 0.270 7194.19 ![k160] OME4*-3 = COCOCOCOCHO + CH3 5.680E+09 1.060 7326.31 ![k160] OME4*-5 = COCOCOCHO + DME*-1 3.080E+12 0.270 7194.19 ![k160] OME4*-5 = COCOCHO + OME1*-1 3.080E+12 0.270 7194.19 ![k160] OME4 + H = OME4*-1 + H2 9.300E+12 0.000 1702.00 ! [k145] OME4 + OH = OME4*-1 + H2O 1.954E+07 1.890 -183.72 ! [k48] OME4 + O = OME4*-1 + OH 2.689E+07 2.000 1322.61 ! [k48] OME4 + CH3 = OME4*-1 + CH4 10.190 3.780 4868.34 ! [k48] OME4 + HO2 = OME4*-1 + H2O2 1680.000 0.000 8889.45 ! [k48] OME4 + CH3O = OME4*-1 + CH3OH 6.020E+11 0.000 2047.24 ! [k48] OME4 + O2 = OME4*-1 + HO2 18800.000 2.822 21402.40 ! [k166] OME4 + H = OME4*-3 + H2 7.400E+12 0.000 1592.96 ! [k48] OME4 + OH = OME4*-3 + H2O 18924.800 2.72174 -625.057 ! [k112] OME4 + O = OME4*-3 + OH 1.600E+13 0.000 1526.63 ! [k48] OME4 + CH3 = OME4*-3 + CH4 9.993E+11 0.000 4908.04 ! [k48] OME4 + HO2 = OME4*-3 + H2O2 29500.000 2.600 6984.92 ! [k48] OME4 + CH3O = OME4*-3 + CH3OH 1.000E+12 0.000 2287.44 ! [k48] OME4 + O2 = OME4*-3 + HO2 1.260E+07 2.000 20273.50 ! [k166] OME4 + H = OME4*-5 + H2 7.400E+12 0.000 1592.96 ! [k48] OME4 + OH = OME4*-5 + H2O 18924.800 2.72174 -625.057 ! [k112] OME4 + O = OME4*-5 + OH 1.600E+13 0.000 1526.63 ! [k48] OME4 + CH3 = OME4*-5 + CH4 9.993E+11 0.000 4908.04 ! [k48] OME4 + HO2 = OME4*-5 + H2O2 29500.000 2.600 6984.92 ! [k48] OME4 + CH3O = OME4*-5 + CH3OH 1.000E+12 0.000 2287.44 ! [k48] OME4 + O2 <=> OME4*-5 + HO2 1.260E+07 2.000 20273.50 ! [k166] !COCOCOCOCO* COCOCOCOCO* = COCOCOCO* + CH2O 5.430E+15 -0.69 11186.0 ![k146] COCOCOCOCO* = COCOCOCOCHO + H 5.430E+15 -0.69 11186.0 ![k146] !COCOCOCOCHO COCOCOCOCHO + H <=> C*OCOCOCOCHO + H2 2.297E+04 2.90 2614.82 !analogy OME1 COCOCOCOCHO + H <=> COC*OCOCOCHO + H2 5.207E+07 1.89 2641.53 !analogy OME1 COCOCOCOCHO + H <=> COCOC*OCOCHO + H2 5.207E+07 1.89 2641.53 !analogy OME1 COCOCOCOCHO + H <=> COCOCOC*OCHO + H2 5.207E+07 1.89 2641.53 !analogy OME1 COCOCOCOCHO + H <=> COCOCOCOC*O + H2 6.500E+05 2.40 2246.73 !analogy OME1 COCOCOCOCHO + OH <=> C*OCOCOCOCHO + H2O 6.064E+01 3.50 -1108.75 !analogy OME1 COCOCOCOCHO + OH <=> COC*OCOCOCHO + H2O 1.892E+04 2.72 -625.06 !analogy OME1 COCOCOCOCHO + OH <=> COCOC*OCOCHO + H2O 1.892E+04 2.72 -625.06 !analogy OME1 COCOCOCOCHO + OH <=> COCOCOC*OCHO + H2O 1.892E+04 2.72 -625.06 !analogy OME1 COCOCOCOCHO + OH <=> COCOCOCOC*O + H2O 1.580E+07 1.80 469.35 !analogy OME1 COCOCOCOCHO + HO2 <=> C*OCOCOCOCHO + H2O2 1.320E+01 3.56 6377.49 !analogy OME1 COCOCOCOCHO + HO2 <=> COC*OCOCOCHO + H2O2 2.260E+02 3.16 5909.09 !analogy OME1 COCOCOCOCHO + HO2 <=> COCOC*OCOCHO + H2O2 2.260E+02 3.16 5909.09 !analogy OME1 COCOCOCOCHO + HO2 <=> COCOCOC*OCHO + H2O2 2.260E+02 3.16 5909.09 !analogy OME1 COCOCOCOCHO + HO2 <=> COCOCOCOC*O + H2O2 4.820E+03 2.60 6989.95 !analogy OME1 COCOCOCOCHO + CH3 <=> C*OCOCOCOCHO + CH4 1.458E-02 4.25 3790.82 !analogy OME1 COCOCOCOCHO + CH3 <=> COC*OCOCOCHO + CH4 1.301E+02 3.12 4012.88 !analogy OME1 COCOCOCOCHO + CH3 <=> COCOC*OCOCHO + CH4 1.301E+02 3.12 4012.88 !analogy OME1 COCOCOCOCHO + CH3 <=> COCOCOC*OCHO + CH4 1.301E+02 3.12 4012.88 !analogy OME1 COCOCOCOCHO + CH3 <=> COCOCOCOC*O + CH4 7.550E-01 3.46 2754.27 !analogy OME1 !COCOCOCOC*O COCOCOCOC*O => OME2*-1 + CO2 1.890E+09 0.130 4007.19 ![k48] PLOG/0.0066 6.630E+07 -0.070 3962.16/ PLOG/0.0395 2.210E+08 0.000 3937.54/ PLOG/0.0921 5.120E+08 0.000 3984.27/ PLOG/0.2632 9.560E+08 0.050 3988.89/ PLOG/1.0 1.890E+09 0.130 4007.19/ PLOG/10.0 1.060E+10 0.180 4209.80/ !COCOCOC*OCHO OCOCHO + OME1*-1 = COCOCOC*OCHO 4.500E+07 -0.670 3351.00 ! [k51] OCHO + CH2OCHO + DME*-1= COCOCOC*OCHO 4.500E+07 -0.670 3351.00 ! [k51] !COCOC*OCOCHO COCOC*OCOCHO <=> O*COCHO + CH2OCHO + CH3 3.370E+29 -15.950 57500.00 ![1000-2000K] [k47] !COC*OCOCOCHO COC*OCOCOCHO = O*COCHO + CH2OCHO + CH3 3.370E+29 -15.950 57500.00 ![1000-2000K] [k47] !C*OCOCOCOCHO C*OCOCOCOCHO = C*OCOCOCHO + CH2O 1.340E+13 -0.400 12366.80 ! [k48] !END OME4 !================================================================= ! OME5 !================================================================= OME5 = DME*-1+ COCOCOCOCO* 1.180E+11 0.000 24190.00 ! [k145] OME5 = OME1*-1 + COCOCOCO* 1.180E+11 0.000 24190.00 ! [k145] OME5 = OME2*-1 + COCOCO* 1.180E+11 0.000 24190.00 ! [k145] OME5 = OME3*-1 + COCO* 1.180E+11 0.000 24190.00 ! [k145] OME5 = OME4*-1 + CH3O 2.240E+25 -2.290 42879.40 ! [k112], korg 1.240E+25 analogy OME1 OME5 (+ M) = CH3 + COCOCOCOCOCO* (+ M) 2.330E+19 -0.660 42281.2 ! [k112], analogy OME1 LOW/ 1.720E+59 -11.40 46882.2/ TROE/1.0 1.0E-30 880.0/ H2/3.0/ H2O/9.0/ AR/1.0/ CO/2.25/ CO2/3.0/ CH4/3.0/ C2H6/4.5/ OME5 (+ M) => CH3OH + HCO + OME3*-1 (+ M) 1.000E+14 0.000 32768.80 ![k68] LOW/5.720E+96 -23.000 40609.50/ TROE/0.00117 379.0 1.58E+07 4730.0/ OME5*-1 = OME4*-1 + CH2O 7.430E+13 0.010 12839.10 ![k160] OME5*-3 = OME3*-1 + CH3OCHO 1.540E+12 0.270 7194.19 ![k160] OME5*-3 = COCOCOCOCOCHO + CH3 5.680E+09 1.060 7326.31 ![k160] OME5*-5 = COCOCOCOCHO + DME*-1 3.080E+12 0.270 7194.19 ![k160] OME5*-5 = COCOCHO + OME2*-1 3.080E+12 0.270 7194.19 ![k160] OME5*-7 = COCOCOCHO + OME1*-1 3.080E+12 0.270 7194.19 ![k160] OME5 + H = OME5*-1 + H2 9.300E+12 0.000 1702.00 ! [k145] OME5 + OH = OME5*-1 + H2O 1.954E+07 1.890 -183.72 ! [k48] OME5 + O = OME5*-1 + OH 2.689E+07 2.000 1322.61 ! [k48] OME5 + CH3 = OME5*-1 + CH4 10.190 3.780 4868.34 ! [k48] OME5 + HO2 = OME5*-1 + H2O2 1680.000 0.000 8889.45 ! [k48] OME5 + CH3O = OME5*-1 + CH3OH 6.020E+11 0.000 2047.24 ! [k48] OME5 + O2 = OME5*-1 + HO2 18800.000 2.822 21402.40 ! [k166] OME5 + H = OME5*-3 + H2 7.400E+12 0.000 1592.96 ! [k48] OME5 + OH = OME5*-3 + H2O 18924.800 2.72174 -625.057 ! [k112] OME5 + O = OME5*-3 + OH 1.600E+13 0.000 1526.63 ! [k48] OME5 + CH3 = OME5*-3 + CH4 9.993E+11 0.000 4908.04 ! [k48] OME5 + HO2 = OME5*-3 + H2O2 29500.000 2.600 6984.92 ! [k48] OME5 + CH3O = OME5*-3 + CH3OH 1.000E+12 0.000 2287.44 ! [k48] OME5 + O2 = OME5*-3 + HO2 1.260E+07 2.000 20273.50 ! [k166] OME5 + H = OME5*-5 + H2 7.400E+12 0.000 1592.96 ! [k48] OME5 + OH = OME5*-5 + H2O 18924.800 2.72174 -625.057 ! [k112] OME5 + O = OME5*-5 + OH 1.600E+13 0.000 1526.63 ! [k48] OME5 + CH3 = OME5*-5 + CH4 9.993E+11 0.000 4908.04 ! [k48] OME5 + HO2 = OME5*-5 + H2O2 29500.000 2.600 6984.92 ! [k48] OME5 + CH3O = OME5*-5 + CH3OH 1.000E+12 0.000 2287.44 ! [k48] OME5 + O2 <=> OME5*-5 + HO2 1.260E+07 2.000 20273.50 ! [k166] OME5 + H = OME5*-7 + H2 7.400E+12 0.000 1592.96 ! [k48] OME5 + OH = OME5*-7 + H2O 18924.800 2.72174 -625.057 ! [k112] OME5 + O = OME5*-7 + OH 1.600E+13 0.000 1526.63 ! [k48] OME5 + CH3 = OME5*-7 + CH4 9.993E+11 0.000 4908.04 ! [k48] OME5 + HO2 = OME5*-7 + H2O2 29500.000 2.600 6984.92 ! [k48] OME5 + CH3O = OME5*-7 + CH3OH 1.000E+12 0.000 2287.44 ! [k48] OME5 + O2 <=> OME5*-7 + HO2 1.260E+07 2.000 20273.50 ! [k166] !COCOCOCOCOCO* COCOCOCOCOCO* = COCOCOCOCO* + CH2O 5.430E+15 -0.69 11186.0 ! [k146] COCOCOCOCOCO* = COCOCOCOCOCHO + H 5.430E+15 -0.69 11186.0 ! [k146] !COCOCOCOCOCHO COCOCOCOCOCHO + H <=> C*OCOCOCOCOCHO + H2 2.297E+04 2.90 2614.82 !analogy OME1 COCOCOCOCOCHO + H <=> COC*OCOCOCOCHO + H2 5.207E+07 1.89 2641.53 !analogy OME1 COCOCOCOCOCHO + H <=> COCOC*OCOCOCHO + H2 5.207E+07 1.89 2641.53 !analogy OME1 COCOCOCOCOCHO + H <=> COCOCOC*OCOCHO + H2 5.207E+07 1.89 2641.53 !analogy OME1 COCOCOCOCOCHO + H <=> COCOCOCOC*OCHO + H2 5.207E+07 1.89 2641.53 !analogy OME1 COCOCOCOCOCHO + H <=> COCOCOCOCOC*O + H2 6.500E+05 2.40 2246.73 !analogy OME1 COCOCOCOCOCHO + OH <=> C*OCOCOCOCOCHO + H2O 6.064E+01 3.50 -1108.75 !analogy OME1 COCOCOCOCOCHO + OH <=> COC*OCOCOCOCHO + H2O 1.892E+04 2.72 -625.06 !analogy OME1 COCOCOCOCOCHO + OH <=> COCOC*OCOCOCHO + H2O 1.892E+04 2.72 -625.06 !analogy OME1 COCOCOCOCOCHO + OH <=> COCOCOC*OCOCHO + H2O 1.892E+04 2.72 -625.06 !analogy OME1 COCOCOCOCOCHO + OH <=> COCOCOCOC*OCHO + H2O 1.892E+04 2.72 -625.06 !analogy OME1 COCOCOCOCOCHO + OH <=> COCOCOCOCOC*O + H2O 1.580E+07 1.80 469.35 !analogy OME1 COCOCOCOCOCHO + HO2 <=> C*OCOCOCOCOCHO + H2O2 1.320E+01 3.56 6377.49 !analogy OME1 COCOCOCOCOCHO + HO2 <=> COC*OCOCOCOCHO + H2O2 2.260E+02 3.16 5909.09 !analogy OME1 COCOCOCOCOCHO + HO2 <=> COCOC*OCOCOCHO + H2O2 2.260E+02 3.16 5909.09 !analogy OME1 COCOCOCOCOCHO + HO2 <=> COCOCOC*OCOCHO + H2O2 2.260E+02 3.16 5909.09 !analogy OME1 COCOCOCOCOCHO + HO2 <=> COCOCOCOC*OCHO + H2O2 2.260E+02 3.16 5909.09 !analogy OME1 COCOCOCOCOCHO + HO2 <=> COCOCOCOCOC*O + H2O2 4.820E+03 2.60 6989.95 !analogy OME1 COCOCOCOCOCHO + CH3 <=> C*OCOCOCOCOCHO + CH4 1.458E-02 4.25 3790.82 !analogy OME1 COCOCOCOCOCHO + CH3 <=> COC*OCOCOCOCHO + CH4 1.301E+02 3.12 4012.88 !analogy OME1 COCOCOCOCOCHO + CH3 <=> COCOC*OCOCOCHO + CH4 1.301E+02 3.12 4012.88 !analogy OME1 COCOCOCOCOCHO + CH3 <=> COCOCOC*OCOCHO + CH4 1.301E+02 3.12 4012.88 !analogy OME1 COCOCOCOCOCHO + CH3 <=> COCOCOCOC*OCHO + CH4 1.301E+02 3.12 4012.88 !analogy OME1 COCOCOCOCOCHO + CH3 <=> COCOCOCOCOC*O + CH4 7.550E-01 3.46 2754.27 !analogy OME1 !COCOCOCOCOC*O COCOCOCOCOC*O => OME3*-1 + CO2 1.890E+09 0.130 4007.19 ![k48] PLOG/0.0066 6.630E+07 -0.070 3962.16/ PLOG/0.0395 2.210E+08 0.000 3937.54/ PLOG/0.0921 5.120E+08 0.000 3984.27/ PLOG/0.2632 9.560E+08 0.050 3988.89/ PLOG/1.0 1.890E+09 0.130 4007.19/ PLOG/10.0 1.060E+10 0.180 4209.80/ !COCOCOCOC*OCHO OCOCHO + OME2*-1 = COCOCOCOC*OCHO 4.500E+07 -0.670 3351.0 ! [k51] O*COCHO + CH2OCHO + DME*-1 = COCOCOCOC*OCHO 4.500E+07 -0.670 3351.0 ! [k51] !COCOCOC*OCOCHO COCOCOC*OCOCHO <=> OME1*-1 + OCHO + CH2OCHO 3.370E+29 -15.950 57500.00 ! [1000-2000K] [k47] !COCOC*OCOCOCHO COCOC*OCOCOCHO = DME*-1+ O*COCHO + CH2OCHO 3.370E+29 -15.950 57500.00 ! [1000-2000K] [k47] !COC*OCOCOCOCHO COC*OCOCOCOCHO = O*COCHO + CH2O + CH2OCHO + CH3 3.370E+29 -15.950 57500.00 ![1000-2000K] [k47] !C*OCOCOCOCOCHO C*OCOCOCOCOCHO = C*OCOCOCOCHO + CH2O 1.340E+13 -0.400 12366.80 ![k48] !END OME5 !END alcohol, OMEs !********************************************************************************************** !********** C5H8 *************************************************************** !******************************************************************************* C5H8 + OH <=> CH3CHO + S-C3H5 2.000E+12 0.000 0.00 !******************************************************************************* !********** C5H9 *************************************************************** !******************************************************************************* C5H9+A-C3H5=C5H8+C3H6 4.000E+12 0.0 0.0 C5H9=A-C3H5+C2H4 2.500E+13 0.0 15100.0 C5H9=C4H6+CH3 1.000E+13 0.0 32000.0 ! (SCHARF.88) C5H9+CH3=C5H8+CH4 1.000E+13 0.0 0.0 ! (MICHAEL85) C5H9+H=C5H8+H2 3.160E+12 0.0 0.0 ! (WESTBRO..) !******************************************************************************* !********** iC5H9 *************************************************************** !******************************************************************************* iC5H9 <=> C4H6 + CH3 4.500E+24 -3.000 22500.00 ! [k44] iC5H9 <=> A-C3H4 + C2H5 1.983E+20 -1.630 29768.00 ! [k36] !******************************************************************************* !********** C5H10 ************************************************************** !******************************************************************************* C5H9+H(+M)=C5H10(+M) 3.600E+13 0.0 0.0 ![k37] LOW / 3.010E+48 -9.32 2931.5 / TROE / 0.498 1314.0 1314.0 50000.0 / AR/0.7/ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ C5H10=C2H5+A-C3H5 7.240E+22 -1.94 37924.6 ![k37] C5H10=C3H6+C2H4 1.620E+06 1.81 26861.3 ![k37] C5H10+H=nC3H7+C2H4 8.000E+21 -2.39 5618.1 ![k37] C5H10+H=C3H6+C2H5 1.600E+22 -2.39 5618.1 ![k37] C5H10+H=C5H9+H2 5.400E+04 2.50 -954.8 ![k37] C5H10+O=pC4H9+HCO 3.300E+08 1.45 -202.0 ![k37] C5H10+O=C5H9+OH 7.450E-01 4.17 1390.0 ![k37] C5H10+OH=C5H9+H2O 7.000E+02 2.66 264.8 ![k37] C5H10+O2=C5H9+HO2 2.000E+13 0.00 25593.0 ![k37] C5H10+HO2=C5H9+H2O2 1.000E+12 0.00 7206.0 ![k37] C5H10+CH3=C5H9+CH4 2.580E-08 6.08 3127.1 ![k37] !******************************************************************************* !********** iC5H10 ************************************************************** !******************************************************************************* iC5H10=iC4H7+CH3 3.560E+16 -0.65 36955.0 ![k36] iC5H10 <=> T-C3H5 + C2H5 8.922E+24 -2.410 50502.50 ! [k185] nC4H7+CH3=iC5H10 5.000E+12 0.0 0.0 ![k111] iC5H10+H=iC5H9+H2 1.730E+05 2.5 1252.26 ![k36] iC5H10+O=iC5H9+OH 3.700E+05 2.56 -567.84 ![k36] iC5H10+OH=iC5H9+H2O 3.120E+06 2.0 -149.75 ![k36] iC5H10+HO2=iC5H9+H2O2 9.639E+03 2.6 6989.95 ![k36] iC5H10+CH3=iC5H9+CH4 2.210E+00 3.5 2851.76 ![k36] !******************************************************************************* !********** C5H11 ************************************************************** !******************************************************************************* C5H11=C3H6+C2H5 1.917E+03 0.27 14674.0 !400-1900K; 0.1-1000bar, [k40] C5H11=C4H8-1+CH3 3.160E+16 0.0 25860.0 !803-823K, [k41] C5H11=nC3H7+C2H4 2.040E+13 0.32 14554.0 !400-1900K; 0.1-1000bar, [k40] C5H11+O2=C5H10+HO2 2.903E+11 0.0 0.0 !753K [k42] !******************************************************************************* !********** iC5H11 ************************************************************ !******************************************************************************* iC5H11=iC5H10+H 4.550E+16 -0.92 18276.0 ![k36] iC5H11=iC4H8+CH3 1.070E+13 1.09 15035.0 !300-2000K, [k43] high pressure limit iC5H11+O2=iC4H8+CH2O+OH 2.198E+16 -6.64 9146.0 !900-2000K, [k43] iC5H11=C3H6+C2H5 1.028E+18 -1.19 15800.0 ![k36] iC5H11=C4H8-1 + CH3 1.094E+16 -0.860 14975.00 ! [k36] !END C5 !******************************************************************************* !********** C6H10 ************************************************************* !******************************************************************************* C6H10+H=C4H8-1+C2H3 1.460E+30 -4.34 10877.9 ![k37] C6H10+H=nC4H7+C2H4 1.600E+22 -2.39 5618.1 ![k37] C6H10+H=C4H6+C2H5 2.000E+13 0.0 1005.0 ![k37] !******************************************************************************* !********** C6H11 ************************************************************* !******************************************************************************* C6H11=C6H10+H 2.480E+53 -12.3 26130.7 ![k37] PLOG/1.0 2.480E+53 -12.3 26130.7 / PLOG/10.0 1.850E+48 -10.5 51770.0 / !TM21072023 changes suggested by Methling, make irrever !C6H11(+M)=C5H8+CH3(+M) 8.130E+10 0.8 14898.5 ![k37] C6H11(+M)=>C5H8+CH3(+M) 8.130E+10 0.8 14898.5 ![k37] LOW / 4.000E-39 16.8 -301.7 / TROE / -7.03 314.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C6H11(+M)=C4H6+C2H5(+M) 3.390E+11 0.66 16212.5 ![k37] LOW / 4.000E-42 18.05 -302.8 / TROE /-18.5 246.0 28.0 50000.0 / AR/0.7/ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ C6H11=C3H6+A-C3H5 4.500E+24 -2.99 27000.0 ![k44] C4H8-1+C2H3=C6H11 7.230E+10 0.0 4320.0 C6H11+H=CH3+C5H9 2.000E+21 -2.0 5527.6 ![k37] C6H11+H=C6H10+H2 1.800E+12 0.0 0.0 ![k37] C6H11+HO2=C6H10+H2O2 2.400E+13 0.0 0.0 ![k37] C6H11+HCO=C6H12+CO 6.000E+13 0.0 0.0 ![k37] C6H11+CH3=C6H10+CH4 1.100E+13 0.0 0.0 ![k37] !******************************************************************************* !********** iC6H11 ************************************************************** !******************************************************************************* tC4H9+C2H2=iC6H11 7.230E+10 0.0 4320.0 iC6H11=>C3H6+A-C3H5 4.500E+24 -3.0 22500.0 ![k44] iC6H11=>C5H8+CH3 4.500E+24 -3.0 22500.0 ![k44] !******************************************************************************* !********** C6H12 (aC6H12) ****************************************************** !******************************************************************************* C6H11+H(+M)=C6H12(+M) 3.600E+13 0.0 0.0 ![k37] LOW / 3.010E+48 -9.32 2931.5 / TROE / 0.498 1314.0 1314.0 50000.0 / AR/0.7/ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ C6H12=A-C3H5+nC3H7 1.070E+23 -2.03 37667.3 ![k37] C6H12=C3H6+C3H6 7.080E+06 1.65 27011.1 ![k37] C6H12+H=C2H4+pC4H9 8.000E+21 -2.39 5618.1 ![k37] C6H12+H=C3H6+nC3H7 1.600E+22 -2.39 5618.1 ![k37] C6H12+H=C6H11+H2 3.170E-02 4.65 673.4 ![k37] C6H12+O=C5H11+HCO 3.300E+08 1.450 -202.0 ![k37] C6H12+O=C6H11+OH 7.450E-01 4.170 1390.0 ![k37] C6H12+OH=C6H11+H2O 7.000E+02 2.660 264.8 ![k37] C6H12+O2=C6H11+HO2 2.000E+13 0.000 25593.0 ![k37] C6H12+HO2=C6H11+H2O2 1.000E+12 0.000 7206.0 ![k37] C6H12+CH3=C6H11+CH4 2.580E-08 6.080 3127.1 ![k37] !******************************************************************************* !********** iC6H12 ************************************************************* !******************************************************************************* iC6H12=>iC4H7+C2H5 1.000E+16 0.0 35678.4 ![k36] iC4H7+C2H5=>iC6H12 1.000E+13 0.0 0.0 ![k36] iC6H12=>C5H9+CH3 1.000E+16 0.0 35678.4 ![k36] C5H9+CH3=>iC6H12 1.000E+13 0.0 0.0 ![k36] iC6H12=>iC3H7+A-C3H5 1.000E+16 0.0 35678.4 ![k36] iC3H7+A-C3H5=>iC6H12 1.000E+13 0.0 0.0 ![k36] iC6H12+H=iC6H11+H2 1.000E+12 0.0 1950.0 ![k50] iC6H12+OH=iC6H11+H2O 1.000E+11 0.0 615.0 ![k50] iC6H12+O=iC6H11+OH 1.000E+12 0.0 2000.0 ![k50] iC6H12+CH3=iC6H11+CH4 2.000E+11 0.0 3650.0 ![k50] !******************************************************************************* !********** C6H13 ************************************************************** !******************************************************************************* C6H13 <=> C5H10 + CH3 1.000E+10 1.080 14790.00 ! [k91] as for C8H17 C6H13 <=> C6H12 + H 1.000E+13 0.000 20000.00 C6H13 <=> nC3H7 + C3H6 6.000E+10 0.840 14001.00 ! [k91] as for C8H17 C6H13 (+ M) <=> C4H8-1 + C2H5 (+ M) 3.550E+12 0.290 14219.50 ! JS 07TSA !B LOW/4.500E-26 13.090 -301.759/ TROE/-0.74 308.0 28.0 50000.0/ AR/0.7/ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ C6H13 => pC4H9 + C2H4 6.391E+19 -1.970 15397.00 ![k36] nalkane pC4H9 + C2H4 => C6H13 3.300E+11 0.000 3618.09 ![k36] nalkane C6H13 + O2 <=> C6H12 + HO2 3.500E+11 0.000 0.00 ! [k37] 3xisomer !******************************************************************************* !********** iC6H13 ************************************************************* !******************************************************************************* iC6H13=C6H12+H 2.000E+13 0.0 20000.0 ![k31] iC6H13=C5H10+CH3 2.290E+11 0.0 11770.0 ![k31] iC6H13=C3H6+iC3H7 2.880E+12 0.0 10615.0 ![k31] iC6H13=C3H6+nC3H7 4.790E+11 0.0 11360.0 ![k31] iC6H13=tC4H9+C2H4 2.000E+11 0.0 11140.0 ![k31] iC6H13=iC4H8+C2H5 3.000E+12 0.0 10580.0 ![k31] iC6H13+O2=C6H12+HO2 2.000E+12 0.0 1000.0 !******************************************************************************* !********** N-C6H14 (=nC6H14) ************************************************** !******************************************************************************* C5H11 + CH3 <=> N-C6H14 4.000E+12 0.000 -299.90 ! [k32] pC4H9 + C2H5 => N-C6H14 4.000E+12 0.000 -299.497 ![k36] N-C6H14 => pC4H9 + C2H5 1.617E+24 -2.210 44512.60 ![k36] 2nC3H7 <=> N-C6H14 4.000E+12 0.000 -299.90 ! [k32] C6H13 + H <=> N-C6H14 3.610E+13 0.000 0.00 ! [k32] N-C6H14 + H <=> C6H13 + H2 2.600E+06 2.400 2249.90 ! [k32] N-C6H14 + OH <=> C6H13 + H2O 9.360E+07 1.610 -17.60 ! [k32] N-C6H14 + O <=> C6H13 + OH 1.189E+06 2.440 1432.20 ! [k32] N-C6H14 + HO2 <=> C6H13 + H2O2 1.120E+13 0.000 8902.00 ! [k32] N-C6H14 + CH3 <=> C6H13 + CH4 1.680E+05 2.130 3811.40 ! [k32] !END C6 !******************************************************************************* !********** C7H13 ************************************************************* !******************************************************************************* C7H13 <=> A-C3H4 + pC4H9 4.500E+24 -2.990 27000.00 ! [k44] C7H13 <=> nC3H7 + C4H6 4.500E+24 -2.990 27000.00 ! [k44] C7H13 <=> C2H5 + C5H8 4.500E+23 -2.990 27000.00 ! [k44] C7H13 <=> C6H10 + CH3 4.500E+24 -2.990 27000.00 ! [k44] C7H13 <=> C4H8-1 + A-C3H5 6.177E+15 -1.180 9035.18 ![k36] C7H13 + H (+ M) <=> C7H14 (+ M) 3.600E+13 0.000 0.00 ! [k37] AR/0.7/ H2/2.0/ H2O/6.0/ CO/1.5/ CO2/2.0/ CH4/2.0/ C2H6/3.0/ LOW/3.010E+48 -9.320 2931.50/ TROE/0.498 1314.0 1314.0 50000.0/ !******************************************************************************* !********** C7H14 (=aC7H14) ************************************************************** !******************************************************************************* C7H14=pC4H9+A-C3H5 1.070E+23 -2.03 37667.3 ![k37] C7H14=C4H8-1+C3H6 7.080E+06 1.65 27011.1 ![k37] C7H14+H=C2H4+C5H11 8.000E+21 -2.39 5618.1 ![k37] C7H14+H=C3H6+pC4H9 1.600E+22 -2.39 5618.1 ![k37] C7H14+H=C7H13+H2 3.230E-02 4.70 1848.7 ![k37] C7H14+O=C6H13+HCO 3.300E+08 1.45 -202.0 ![k37] C7H14+O=C7H13+OH 7.450E-01 4.17 1389.9 ![k37] C7H14+OH=C7H13+H2O 7.000E+02 2.66 264.8 ![k37] C7H14+O2=C7H13+HO2 2.000E+13 0.0 25593.0 ![k37] C7H14+HO2=C7H13+H2O2 1.000E+12 0.0 7206.0 ![k37] C7H14+CH3=C7H13+CH4 2.580E-08 6.08 3127.1 ![k37] !******************************************************************************* !********** C7H15 ************************************************************** !******************************************************************************* C7H15(+M)=C6H12+CH3(+M) 1.100E+11 0.75 14775.0 ![k91], [k92] LOW / 1.060E-42 18.0 -303.0 / TROE / -20.94 217.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C7H15(+M)=pC4H9+C3H6(+M) 5.010E+11 0.56 14117.0 ![k91], [k92] LOW / 8.900E-39 16.934 -303.0 / TROE / -25.27 223.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C7H15(+M)=nC3H7+C4H8-1(+M) 2.950E+12 0.31 14200.0 ![k91], [k92] LOW / 2.000E-38 16.814 -303.0 / TROE / -20.96 221.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C7H15(+M)=C2H4+C5H11(+M) 7.940E+11 0.33 13673.0 ![k91], [k92] LOW / 2.800E-44 18.729 -303.0 / TROE / -14.66 219.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C7H15(+M)=C2H5+C5H10(+M) 5.890E+12 0.31 14200.0 ![k91], [k92] LOW / 2.100E-38 16.897 -303.0 / TROE / -27.54 224.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C7H15+O2=C7H14+HO2 1.070E+00 3.7 4684.4 ![k92] [k93] !******************************************************************************* !********** N-C7H16 (=nC7H16) ************************************************** !******************************************************************************* N-C7H16=C6H13+CH3 5.480E+51 -10.36 52925.1 ![k92] PLOG/0.01 3.210E+84 -20.20 60596.0 / PLOG/0.1 1.980E+69 -15.58 57365.3 / PLOG/1.0 5.480E+51 -10.36 52925.1 / PLOG/2.0 3.580E+46 -8.84 51523.6 / PLOG/5.0 1.360E+40 -6.96 49743.7 / PLOG/10.0 5.730E+35 -5.68 48505.0 / PLOG/20.0 8.090E+31 -4.56 47399.0 / PLOG/50.0 5.410E+27 -3.35 46182.4 / N-C7H16=C5H11+C2H5 4.620E+43 -7.87 50393.0 ![k92] PLOG/0.01 5.310E+77 -18.03 58760.8 / PLOG/0.1 2.480E+61 -13.11 55020.1 / PLOG/1.0 4.620E+43 -7.87 50393.0 / PLOG/2.0 4.040E+38 -6.39 48999.5 / PLOG/5.0 2.820E+32 -4.59 47267.3 / PLOG/10.0 2.110E+28 -3.39 46085.9 / PLOG/20.0 5.560E+24 -2.35 45047.7 / PLOG/50.0 8.450E+20 -1.24 43926.6 / N-C7H16=pC4H9+nC3H7 8.140E+54 -10.97 52558.8 ![k92] PLOG/0.01 8.030E+87 -20.87 60343.7 / PLOG/0.1 3.260E+72 -16.19 57033.2 / PLOG/1.0 8.140E+54 -10.97 52558.8 / PLOG/2.0 5.510E+49 -9.45 51157.3 / PLOG/5.0 2.270E+43 -7.58 49382.9 / PLOG/10.0 1.040E+39 -6.31 48152.3 / PLOG/20.0 1.600E+35 -5.20 47055.3 / PLOG/50.0 1.210E+31 -4.01 45852.3 / N-C7H16=C7H15+H 1.820E+118 -30.5 75066.3 ![k92] PLOG/0.01 1.120E+104 -27.26 67612.1 / PLOG/0.1 1.210E+112 -29.16 71166.3 / PLOG/1.0 1.820E+118 -30.48 75066.3 / PLOG/2.0 2.580E+118 -30.39 75774.4 / PLOG/5.0 1.040E+117 -29.83 76178.9 / PLOG/10.0 6.160E+114 -29.08 76064.8 / PLOG/20.0 5.150E+111 -28.11 75618.6 / PLOG/50.0 5.420E+106 -26.58 74625.6 / N-C7H16+H=C7H15+H2 2.600E+06 2.4 2246.7 ![k92] N-C7H16+O=C7H15+OH 5.620E+13 0.0 2613.1 ![k92] N-C7H16+OH=C7H15+H2O 1.410E+10 0.935 253.6 ![k92] Shivaramakrisnan et al., J. Phys. Chem. A (2009)113, 5047-5060 DUPLICATE N-C7H16+OH=C7H15+H2O 1.144E+07 1.811 -510.3 ![k92] Shivaramakrisnan et al., J. Phys. Chem. A (2009)113, 5047-5060 DUPLICATE N-C7H16+O2=C7H15+HO2 2.800E+13 0.0 25206.0 ![k92] N-C7H16+HO2=C7H15+H2O2 1.260E+03 3.4 6894.5 ![k92]*10, Aguilera-Iparraguirre etal., J. Phys. Chem. A (2008) 112, 7047-7054 N-C7H16+CH3=C7H15+CH4 1.680E+05 2.1 3806.0 ![k92] N-C7H16+C2H3=C7H15+C2H4 8.000E+11 0.0 8442.2 ![k92] N-C7H16+C2H5=C7H15+C2H6 1.000E+11 0.0 5226.1 ![k92] !END C7 !******************************************************************************* !********** I-C8H18 (=iC8H18) ************************************************** !******************************************************************************* I-C8H18 => iC7H15 + CH3 1.020E+49 -9.380 48533.80 ![k177] I-C8H18 => iC4H8 + iC3H7 + CH3 5.750E+49 -9.660 49266.40 ![k177] I-C8H18 => 2tC4H9 1.940E+57 -11.840 49738.40 ![k177] I-C8H18 <=> p-iC8H17 + H 5.748E+17 -0.360 50854.30 ! [k46] I-C8H18 <=> s-iC8H17 + H 1.146E+19 -0.940 47954.80 ! t-, [k46] DUPLICATE I-C8H18 <=> s-iC8H17 + H 3.299E+18 -0.720 49613.10 ! s-, [k46] DUPLICATE I-C8H18 + H <=> p-iC8H17 + H2 1.998E+06 2.540 3394.97 ! [k36] I-C8H18 + H <=> s-iC8H17 + H2 602000.000 2.400 1297.99 ! t-, [k36] I-C8H18 + O <=> p-iC8H17 + OH 2.943E+06 2.430 2386.93 ! [k36] I-C8H18 + O <=> s-iC8H17 + OH 383000.000 2.410 572.86 ! [k36] I-C8H18 + OH <=> p-iC8H17 + H2O 4.930E+07 1.760 373.44 ! [k36] I-C8H18 + OH <=> s-iC8H17 + H2O 36.140 3.500 -1173.23 ! [k36] DUPLICATE I-C8H18 + OH <=> s-iC8H17 + H2O 2.409E+09 1.000 -5.00 ! [k36] DUPLICATE I-C8H18 + HO2 <=> p-iC8H17 + H2O2 61.200 3.590 8623.12 ! [k36] I-C8H18 + HO2 <=> s-iC8H17 + H2O2 433.200 3.010 6075.38 ! [k36] I-C8H18 + O2 <=> p-iC8H17 + HO2 9.000E+13 0.000 26276.40 ! [k36] I-C8H18 + O2 <=> s-iC8H17 + HO2 1.000E+13 0.000 24221.10 ! [k36] I-C8H18 + CH3 <=> p-iC8H17 + CH4 1.359 3.650 3594.97 ! [k36] I-C8H18 + CH3 <=> s-iC8H17 + CH4 6.010E-10 6.360 448.74 ! [k36] I-C8H18 + CH3O <=> p-iC8H17 + CH3OH 6.507E+11 0.000 3245.23 ! [k36] I-C8H18 + CH3O <=> s-iC8H17 + CH3OH 1.450E+11 0.000 2296.98 ! [k36] I-C8H18 + C2H5 <=> p-iC8H17 + C2H6 1.000E+12 0.000 6733.67 ! [k44] I-C8H18 + C2H5 <=> s-iC8H17 + C2H6 1.000E+11 0.000 3969.85 ! [k44] I-C8H18 + C2H3 <=> p-iC8H17 + C2H4 1.500E+12 0.000 9045.23 ! [k44] I-C8H18 + C2H3 <=> s-iC8H17 + C2H4 2.000E+11 0.000 7185.93 ! [k44] !******************************************************************************* !********** s-iC8H17 ************************************************************* !******************************************************************************* s-iC8H17 <=> iC7H14 + CH3 0.000 0.000 0.00 ! **500-1900K, 0.1-1000bar, k3 [k39] PLOG/0.1 0.417 3.500 9968.30/ PLOG/1.0 6.950E+13 -0.590 13834.70/ PLOG/10.0 4.040E+21 -2.730 16226.60/ PLOG/100.0 2.010E+21 -2.520 16587.40/ PLOG/1000.0 3.050E+16 -1.030 15679.90/ s-iC8H17 <=> iC4H8 + tC4H9 0.000 0.000 0.00 ! **500-1900K, k8 0.1-1000bar, [k39] PLOG/0.1 1610.000 2.400 9369.80/ PLOG/1.0 3.360E+16 -1.340 13064.30/ PLOG/10.0 7.770E+22 -3.060 15154.30/ PLOG/100.0 2.380E+21 -2.490 15224.10/ PLOG/1000.0 2.230E+16 -0.940 14256.30/ s-iC8H17 <=> iC8H16 + H 23020.000 1.061 17499.40 ! [k51] s-iC8H17 + O2 <=> iC8H16 + HO2 3.000E-19 0.000 2512.56 ![k36] ! ******************************************************************************* ! ********** p-iC8H17 ************************************************************* ! ******************************************************************************* p-iC8H17 <=> iC4H8 + iC4H9 0.000 0.000 0.00 ! **500-1900K, k6 0.1-1000bar, [k39] PLOG/0.1 0.000971 4.400 9588.90/ PLOG/1.0 5.720E+15 -1.010 14432.70/ PLOG/10.0 8.470E+25 -3.850 17433.70/ PLOG/100.0 2.660E+25 -3.570 17775.40/ PLOG/1000.0 7.990E+19 -1.870 16704.50/ p-iC8H17 <=> iC3H7 + iC5H10 0.000 0.000 0.00 ! **500-1900K, k6 0.1-1000bar, [k39] PLOG/0.1 0.000971 4.400 9588.90/ PLOG/1.0 5.720E+15 -1.010 14432.70/ PLOG/10.0 8.470E+25 -3.850 17433.70/ PLOG/100.0 2.660E+25 -3.570 17775.40/ PLOG/1000.0 7.990E+19 -1.870 16704.50/ p-iC8H17 <=> iC5H11 + C3H6 0.000 0.000 0.00 ! **500-1900K, k6 0.1-1000bar, [k39] PLOG/0.1 0.000971 4.400 9588.90/ PLOG/1.0 5.720E+15 -1.010 14432.70/ PLOG/10.0 8.470E+25 -3.850 17433.70/ PLOG/100.0 2.660E+25 -3.570 17775.40/ PLOG/1000.0 7.990E+19 -1.870 16704.50/ p-iC8H17 <=> iC4H8 + tC4H9 0.000 0.000 0.00 ! **500-1900K, k6 0.1-1000bar, [k39] PLOG/0.1 0.000971 4.400 9588.90/ PLOG/1.0 5.720E+15 -1.010 14432.70/ PLOG/10.0 8.470E+25 -3.850 17433.70/ PLOG/100.0 2.660E+25 -3.570 17775.40/ PLOG/1000.0 7.990E+19 -1.870 16704.50/ p-iC8H17 <=> iC7H14 + CH3 0.000 0.000 0.00 ! **500-1900K, k5 0.1-1000bar, [k39] PLOG/0.1 0.00224 4.100 9452.80/ PLOG/1.0 2.720E+15 -1.110 14148.70/ PLOG/10.0 8.840E+24 -3.760 16977.90/ PLOG/100.0 1.730E+24 -3.420 17252.30/ PLOG/1000.0 7.090E+18 -1.760 16203.50/ p-iC8H17 <=> s-iC8H17 0.000 0.000 0.00 ! **500-1900K, k16 0.1-1000bar, [k39] PLOG/0.1 12.000 2.590 6004.40/ PLOG/1.0 3.480E+10 -0.090 8659.90/ PLOG/10.0 1.020E+14 -1.010 9869.60/ PLOG/100.0 5.820E+11 -0.270 9616.00/ PLOG/1000.0 2.560E+07 1.070 8730.90/ p-iC8H17 + O2 <=> iC8H16 + HO2 1.300E+13 0.000 25507.00 ! [k44] ! ******************************************************************************* ! ********** s-iC8H17O (D-C8H17O) ********************************************************** ! ******************************************************************************* s-iC8H17 + HO2 => s-iC8H17O + OH 7.000E+12 0.000 -502.03 ![k177] s-iC8H17 + CH3O2 => s-iC8H17O + CH3O 7.000E+12 0.000 -502.03 ![k177] s-iC8H17O => tC4H9 + iC3H7 + HCO 7.950E+33 -6.000 11718.50 ![k177] s-iC8H17O => iC7H15 + CH2O 2.690E+20 -2.080 7565.31 ![k177] ! ****************************************************************************** ! ********** I-C3H5CHO, I-C4H7O, T-C4H9O, CH3COCH3 ******************************* ! ******************************************************************************* iC4H7 + CH3O2 => I-C4H7O + CH3O 7.000E+12 0.000 -502.03 ![k177] iC4H7 + O => I-C4H7O 6.030E+13 0.000 0.00 ![k177] iC4H7 + HO2 => I-C4H7O + OH 3.100E+13 0.000 0.00 ![k177] I-C4H7O + O2 => I-C3H5CHO + HO2 3.000E+10 0.000 828.714 ![k177] I-C4H7O => I-C3H5CHO + H 5.000E+13 0.000 14622.60 ![k177] I-C4H7O => T-C3H5 + CH2O 1.010E+18 -1.450 15498.10 ![k177] I-C3H5CHO + CH3 => T-C3H5 + CO + CH4 3.980E+12 0.000 4371.76 ![k177] I-C3H5CHO + HO2 => T-C3H5 + CO + H2O2 1.000E+12 0.000 5989.56 ![k177] I-C3H5CHO + OH => T-C3H5 + CO + H2O 2.690E+10 0.760 -170.548 ![k177] I-C3H5CHO + O => T-C3H5 + CO + OH 7.180E+12 0.000 697.799 ![k177] I-C3H5CHO + H => T-C3H5 + CO + H2 2.600E+12 0.000 1306.72 ![k177] iC4H7 + O2 => I-C3H5CHO + OH 2.470E+13 -0.450 11568.40 ![k177] tC4H9 + CH3O2 => T-C4H9O + CH3O 7.000E+12 0.000 -502.03 ![k177] tC4H9 + HO2 => T-C4H9O + OH 7.000E+12 0.000 -502.03 ![k177] T-C4H9O => CH3COCH3 + CH3 3.090E+13 0.030 7070.49 ![k177] T-C4H9O => CH2O + iC3H7 7.250E+39 -7.590 16818.10 ![k177] T-C4H9O => iC3H7 + HCO + H 1.780E+39 -7.300 18742.10 ![k177] CH3COCH3 + HO2 => CH2CO + CH3 + H2O2 1.700E+13 0.000 10282.10 ![k177] CH3COCH3 + OH => CH2CO + CH3 + H2O 1.050E+10 0.970 797.487 ![k177] CH3COCH3 + O => CH2CO + CH3 + OH 1.130E+14 0.000 3944.20 ![k177] CH3COCH3 + H => CH2CO + CH3 + H2 5.630E+07 2.000 3869.73 ![k177] !******************************************************************************* !********** iC8H16 ************************************************************* !******************************************************************************* iC8H16=iC7H13+CH3 7.050E+64 -14.79 50302.00 ![k46], 4 atm, 900-2000 K, 11% error PLOG /4 7.050E+64 -14.79 50302.0 / PLOG /10 3.090E+56 -11.79 93882.0 / PLOG /15 1.060E+52 -10.51 91151.0 / PLOG /30 6.090E+44 -8.42 86668.0 / iC8H16+H=iC4H8+iC4H9 1.000E+12 0.0 1256.28 ![k46] iC8H16+O=iC8H15+OH 3.700E+13 0.0 1959.8 ![k36] iC8H16+H=iC8H15+H2 3.700E+13 0.0 1959.8 ![k36] iC8H16+OH=iC8H15+H2O 3.700E+13 0.0 1959.8 ![k36] iC8H16+CH3=iC8H15+CH4 2.000E+12 0.0 3668.3 ![k36] iC8H16+HO2=iC8H15+H2O2 2.000E-19 0.0 8794.0 ![k36] iC8H16+O=>iC6H12+C2H3+OH 1.000E+11 0.0 -527.64 ![k36] iC8H16+O=>iC5H10+A-C3H5+OH 1.000E+11 0.0 -527.64 ![k36] iC8H16+O=>iC6H11+C2H4+OH 1.000E+11 0.0 -527.64 ![k36] iC8H16+OH=>iC6H12+C2H3+H2O 1.000E+11 0.000 -2010.05 ![k36] iC8H16+OH=>iC5H10+A-C3H5+H2O 1.000E+11 0.000 -2010.05 ![k36] iC8H16+OH=>iC6H11+C2H4+H2O 1.000E+11 0.000 -2010.05 ![k36] !******************************************************************************* !********** iC8H15 ************************************************************* !******************************************************************************* iC8H15=iC4H7+iC4H8 8.986E+24 -3.0 26934.7 ![k36] iC8H15=A-C3H5+iC4H7+CH3 8.986E+24 -3.0 26934.7 ![k36] !******************************************************************************* !********** iC7H14 ************************************************************* !******************************************************************************* iC7H14=>iC4H7+iC3H7 2.211E+24 -2.39 37522.6 ![k36] iC7H14=>iC6H11+CH3 4.469E+22 -2.13 37904.5 ![k36] iC7H14+H=iC7H13+H2 1.000E+12 0.0 1950.0 ![k44] iC7H14+OH=iC7H13+H2O 1.000E+12 0.0 615.0 ![k44] iC7H14+O=iC7H13+OH 1.000E+12 0.0 2000.0 ![k44] iC7H14+CH3=iC7H13+CH4 2.000E+11 0.0 3670.0 ![k44] !******************************************************************************* !********** iC7H13 ************************************************************* !******************************************************************************* iC7H13=>A-C3H4+A-C3H5+H+CH3 8.986E+24 -3.0 26934.7 ![k36] iC7H13=>C3H3+tC4H9+H 8.986E+24 -3.0 26934.7 ![k36] iC7H13=>iC4H7+A-C3H5+H 8.986E+24 -3.0 26934.7 ![k36] !******************************************************************************* !********** iC7H15 ************************************************************* !******************************************************************************* iC7H15=iC4H9+C3H6 8.429E+20 -2.220 16291.5 ![k36] iC7H15=iC4H8+iC3H7 1.490E+12 -0.13 13120.0 ! *0.01500-2000K, [k53] iC7H15=iC7H14+H 5.750E+12 0.69 17287.0 ! ter-sec, 500-1900K, k18 highP limit, [k39] iC7H15=iC6H12+CH3 2.009E+19 -1.80 16748.7 ![k36] !END iC8 !******************************************************************************* !********** C8H16 ************************************************************* !******************************************************************************* C8H16=pC4H9+nC4H7 3.000E+16 0.0 35500.0 ![k50] C8H16=A-C3H5+C5H11 3.000E+16 0.0 35500.0 ![k50] C8H16=CH3+C7H13 8.000E+16 0.0 35500.0 ![k50] C8H16+OH=C7H15+CH2O 1.000E+11 0.0 0.0 C8H16+OH=nC8H15+H2O 1.000E+11 0.0 615.0 ![k50] C8H16+H=nC8H15+H2 1.000E+12 0.0 1850.0 C8H16+O=nC8H15+OH 1.000E+12 0.0 2000.0 C8H16+CH3=nC8H15+CH4 2.000E+11 0.0 3650.0 C8H16+HO2=nC8H15+H2O2 2.000E+11 0.0 8550.0 C8H16+O2=nC8H15+HO2 4.000E+12 0.0 20100.0 C8H16=C2H3+C6H13 2.500E+16 0.0 35000.0 ![k44] C8H16=nC3H7+C5H9 2.500E+16 0.0 35000.0 ![k44] C8H16=nC8H15+H 8.000E+17 0.0 50000.0 ![k44] nC8H15=>C6H11+C2H4 2.500E+13 0.000 15075.40 ![k36] nC8H15=>C5H9+C3H6 2.500E+13 0.000 15075.40 ![k36] nC8H15=>nC4H7+C4H8-1 2.500E+13 0.000 15075.40 ![k36] nC8H15=>A-C3H5+C5H10 2.500E+13 0.000 12562.80 ![k36] nC8H15=>C2H3+C6H12 2.500E+13 0.000 17587.90 ![k36] !******************************************************************************* !****************************** nC8H17 ************************************* !******************************************************************************* nC8H17(+M)=C2H4+C6H13(+M) 9.120E+11 0.31 13706.6 ![k37] LOW / 1.800E-57 23.46 -303.1 / TROE / -2.46 206.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ nC8H17+H=C6H13+C2H5 3.700E+24 -2.92 6292.8 ![k37] PLOG/0.1 3.400E+18 -1.33 2710.3 / PLOG/ 1 3.700E+24 -2.92 6292.8 / PLOG/ 10 3.100E+27 -3.59 9590.9 / nC8H17 <=> C4H8-1 + pC4H9 6.000E+11 0.500 13894.50 ![k36] nC8H17+H=C8H16+H2 1.800E+12 0.00 0.0 ![k37] nC8H17+O=C7H15+CH2O 9.600E+13 0.00 0.0 ![k37] nC8H17+OH=C8H16+H2O 2.400E+13 0.00 0.0 ![k37] nC8H17+O2=C8H16+HO2 9.000E+10 0.00 0.0 ![k37] nC8H17+HO2=C7H15+OH+CH2O 2.400E+13 0.00 0.0 ![k37] nC8H17+CH3=C8H16+CH4 1.100E+13 0.00 0.0 ![k37] !******************************************************************************* !************************* N-C9H20 ******************************************* !******************************************************************************* nC8H17+CH3=N-C9H20 1.930E+14 -0.32 0.0 ![k37] C7H15+C2H5=N-C9H20 1.880E+14 -0.50 0.0 ![k37] C6H13+nC3H7=N-C9H20 1.880E+14 -0.50 0.0 ![k37] C5H11+pC4H9=N-C9H20 1.880E+14 -0.50 0.0 ![k37] pC9H19+H(+M)=N-C9H20(+M) 3.600E+13 0.00 0.0 ![k37] LOW / 3.010E+48 -9.32 2936.6 / TROE / 0.498 1314.0 1314.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ sC9H19+H(+M)=N-C9H20(+M) 2.400E+13 0.0 0.0 ![k37] LOW / 1.700E+58 -12.08 5668.1 / TROE / 0.649 1213.1 1213.1 13369.7 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ N-C9H20+OH=pC9H19+H2O 2.730E+07 1.81 436.9 ![k37] N-C9H20+O2=pC9H19+HO2 4.000E+13 0.00 25629.0 ![k37] N-C9H20+HO2=pC9H19+H2O2 6.110E+04 2.65 8804.3 ![k37]. N-C9H20+H=pC9H19+H2 6.450E-02 4.70 1851.3 ![k37] N-C9H20+O=pC9H19+OH 1.490E+00 4.17 1391.9 ![k37] N-C9H20+CH3=pC9H19+CH4 5.160E-08 6.08 3131.5 ![k37] N-C9H20+OH=sC9H19+H2O 1.410E+10 0.94 253.97 ![k37] N-C9H20+O2=sC9H19+HO2 8.000E+13 0.00 23948.2 ![k37] N-C9H20+HO2=sC9H19+H2O2 1.420E+04 2.77 7504.5 ![k37] N-C9H20+H=sC9H19+H2 6.340E-02 4.65 674.3 ![k37] N-C9H20+O=sC9H19+OH 3.650E+01 3.75 415.2 ![k37] N-C9H20+CH3=sC9H19+CH4 2.820E-07 5.89 2399.3 ![k37] !******************************************************************************* !********** pC9H19 (=n-dC9H19) ************************************************* !******************************************************************************* pC9H19(+M)=C2H4+C7H15(+M) 9.120E+11 0.31 13706.6 ![k37] LOW / 1.800E-57 23.46 -303.1 / TROE / -2.46 206.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ pC9H19+H=C7H15+C2H5 3.700E+24 -2.92 6292.8 ![k37] PLOG/0.1 3.400E+18 -1.33 2710.3 / PLOG/1 3.700E+24 -2.92 6292.8 / PLOG/10 3.100E+27 -3.59 9590.9 / pC9H19+H=nC9H18+H2 1.800E+12 0.00 0.0 ![k37] pC9H19+O=nC8H17+CH2O 9.600E+13 0.00 0.0 ![k37] pC9H19+OH=nC9H18+H2O 2.400E+13 0.00 0.0 ![k37] pC9H19+HO2=nC8H17+OH+CH2O 2.400E+13 0.00 0.0 ![k37] pC9H19+HCO=N-C9H20+CO 9.000E+13 0.00 0.0 ![k37] pC9H19+CH3=nC9H18+CH4 1.100E+13 0.00 0.0 ![k37] pC9H19+O2=nC9H18+HO2 9.000E+10 0.00 0.0 ![k37] sC9H19=pC9H19 3.560E+10 0.88 19598.0 ![k37] DUPLICATE sC9H19=pC9H19 3.800E+10 0.67 18844.2 ![k37] DUPLICATE !******************************************************************************* !********** sC9H19 (=n-bC9H19) ************************************************* !******************************************************************************* sC9H19(+M)=C3H6+C6H13(+M) 6.030E+10 0.84 13999.6 ![k37] LOW / 1.000E-43 18.591 -303.2 / TROE / -43.32 200.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ sC9H19(+M)=C5H11+C4H8-1(+M) 2.040E+13 0.04 14318.4 ![k37] LOW / 3.000E-43 18.43 -302.9 / TROE / -34.47 208.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ sC9H19(+M)=C8H16+CH3(+M) 9.550E+09 1.08 14767.7 ![k37] LOW / 5.300E-46 19.133 -302.9 / TROE / -34.36 210.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ sC9H19(+M)=pC4H9+C5H10(+M) 5.500E+11 0.55 14112.7 ![k37] LOW / 3.100E-43 18.42 -303.0 / TROE / -32.13 207.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ sC9H19(+M)=C7H14+C2H5(+M) 6.760E+09 1.11 13579.5 ![k37] LOW / 8.200E-43 18.28 -303.0 / TROE / -30.04 210.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ sC9H19(+M)=nC3H7+C6H12(+M) 1.100E+12 0.55 14112.7 ![k37] LOW / 6.200E-43 18.42 -303.0 / TROE / -32.13 207.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ sC9H19+H=C7H15+C2H5 1.400E+28 -3.94 8009.2 ![k37] sC9H19+H=nC9H18+H2 3.200E+12 0.00 0.0 ![k37] sC9H19+O=CH3CHO+C7H15 9.600E+13 0.00 0.0 ![k37] sC9H19+OH=nC9H18+H2O 2.400E+13 0.00 0.0 ![k37] sC9H19+HO2=CH3CHO+C7H15+OH 2.400E+13 0.00 0.0 ![k37] sC9H19+HCO=N-C9H20+CO 1.200E+14 0.00 0.0 ![k37] sC9H19+CH3=CH4+nC9H18 2.200E+14 -0.68 0.0 ![k37] sC9H19+O2=nC9H18+HO2 5.200E+11 0.00 0.0 !4xk, 4-isomers, [k37] !******************************************************************************* !********** nC9H18 (=n-dC9H18) ************************************************* !******************************************************************************* nC9H18=C6H13+A-C3H5 1.070E+23 -2.03 37720.3 ![k37] nC9H18=C6H12+C3H6 7.080E+06 1.65 27049.1 ![k37] nC9H17+H(+M)=nC9H18(+M) 3.600E+13 0.00 0.0 ![k37] LOW / 3.010E+48 -9.32 2935.6 / TROE / 0.498 1314.0 1314.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ nC9H18+H=C2H4+C7H15 8.000E+21 -2.39 5626.0 ![k37] nC9H18+H=C3H6+C6H13 1.600E+22 -2.39 5626.0 ![k37] nC9H18+H=nC9H17+H2 3.230E-02 4.70 1851.3 ![k37] nC9H18+O=nC8H17+HCO 3.300E+08 1.45 -202.3 ![k37] nC9H18+O=nC9H17+OH 7.450E-01 4.17 1392.0 ![k37] nC9H18+OH=nC9H17+H2O 7.000E+02 2.66 265.2 ![k37] nC9H18+O2=nC9H17+HO2 2.000E+13 0.00 25629.0 ![k37] nC9H18+HO2=nC9H17+H2O2 1.000E+12 0.00 7216.2 ![k37] nC9H18+CH3=nC9H17+CH4 2.580E-08 6.08 3131.5 ![k37] nC9H17+HCO=nC9H18+CO 6.000E+13 0.00 0.0 ![k37] !******************************************************************************* !********** nC9H17 ************************************************************* !******************************************************************************* nC9H17+H=CH3+nC8H15 2.000E+21 -2.00 5535.4 ![k37] C2H4+C7H13=nC9H17 3.000E+11 0.00 3673.5 ![k37] nC9H17+HO2=CH2O+OH+nC8H15 2.400E+13 0.00 0.0 ![k37] !END C9 !******************************************************************************* !********** N-C10H22 ************************************************************* !******************************************************************************* N-C10H22=C5H11+C5H11 3.200e+16 0.0 40775.0 ![k33] N-C10H22=C7H15+nC3H7 3.200e+16 0.0 40775.0 ![k33] N-C10H22=C6H13+pC4H9 3.200e+16 0.0 40775.0 ![k33] N-C10H22+H=pC10H21+H2 5.600E+07 2.0 3872.0 ![k34, k35] N-C10H22+OH=pC10H21+H2O 1.040E+10 0.97 800.0 ![k34, k35] N-C10H22+O=pC10H21+OH 4.350E+06 2.4 2766.4 ![k34, k35] N-C10H22+HO2=pC10H21+H2O2 1.120E+13 0.0 9753.3 ![k34, k35] N-C10H22+H=sC10H21+H2 1.830E+07 2.0 2514.0 ![k34, k35] N-C10H22+OH=sC10H21+H2O 9.380E+07 1.6 -20.4 ![k34, k35] N-C10H22+O=sC10H21+OH 6.200E+05 2.5 1121.0 ![k34, k35] N-C10H22+HO2=sC10H21+H2O2 6.790E+12 0.0 8547.0 ![k34, k35] N-C10H22+CH3=sC10H21+CH4 7.980E+11 0.0 4776.0 ![k34, k35] N-C10H22+O2=pC10H21+HO2 4.000E+13 0.0 25629.0 ! Analogy nC9H20, [k37] N-C10H22+O2=sC10H21+HO2 8.000E+13 0.0 23948.2 ! Analogy nC9H20, [k37] !******************************************************************************* !********** pC10H21(=aC10H21) ************************************************** !******************************************************************************* pC10H21=nC8H17+C2H4 2.500E+13 0.0 14482.0 ![k35] pC10H21+O2=nC10H20+HO2 1.000E+12 0.0 1005.0 ![k35] pC10H21=>sC10H21 2.000e+11 0.0 5581.0 !**Ea, [k33] !******************************************************************************* !********** sC10H21(=bC10H21) ************************************************** !******************************************************************************* sC10H21=C7H15+C3H6 1.600E+13 0.0 14230.0 ![k35] sC10H21=C6H13+C4H8-1 1.600E+13 0.0 14230.0 ![k35] sC10H21=C5H10+C5H11 1.600E+13 0.0 14230.0 ![k35] sC10H21=C8H16+C2H5 1.600E+13 0.0 14230.0 ![k35] sC10H21=C7H14+nC3H7 1.600E+13 0.0 14230.0 ![k35] sC10H21=C6H12+pC4H9 1.600E+13 0.0 14230.0 ![k35] sC10H21+O2=nC10H20+HO2 2.000E+12 0.0 2137.0 ![k35] !******************************************************************************* !********** nC10H20(C10H20) ************************************************** !******************************************************************************* nC10H20=C5H10+C5H10 3.500e+16 0.0 35500.0 ![k50] nC10H20=C7H15+A-C3H5 3.500e+16 0.0 35500.0 ![k50] nC10H20 <=> C7H14 + C3H6 7.080E+06 1.650 27011.10 ! 08/TSAwip !BS !END C10 !************************************************************************************* !***************** N-C12H26 (Dodecane) *********************************************** !************************************************************************************* pC12H25 + H (+ M) <=> N-C12H26 (+ M) 3.600E+13 0.000 0.00 ! [k37] AR/0.7/ H2/2.0/ H2O/6.0/ CO/1.5/ CO2/2.0/ CH4/2.0/ C2H6/3.0/ LOW/3.010E+48 -9.320 2931.50/ TROE/0.498 1314.0 1314.0 50000.0/ N-C12H26 <=> sC10H21 + C2H5 3.200E+16 0.000 40775.00 ! [k33] N-C12H26 <=> pC9H19 + nC3H7 3.200E+16 0.000 40775.00 ! [k33] N-C12H26 <=> nC8H17 + pC4H9 3.200E+16 0.000 40775.00 ! [k33] N-C12H26 <=> C7H15 + C5H11 3.200E+16 0.000 40775.00 ! [k33] N-C12H26 => 2C6H13 7.139E+24 -2.246 44532.10 ![k177], lumped rate pC9H19 + C2H4 + CH3 <=> N-C12H26 1.930E+14 -0.320 0.00 ! k37 N-C12H26 + H <=> pC12H25 + H2 5.600E+07 2.000 3872.00 ! [k34, k35] N-C12H26 + OH <=> pC12H25 + H2O 1.040E+10 0.970 800.00 ! [k34, k35] N-C12H26 + O <=> pC12H25 + OH 4.350E+06 2.400 2766.40 ! [k34, k35] N-C12H26 + HO2 <=> pC12H25 + H2O2 1.120E+13 0.000 9753.30 ! [k34, k35] N-C12H26 + O2 <=> pC12H25 + HO2 4.000E+13 0.000 25629.00 ! Analogy nC9H20, [k37] N-C12H26 + H <=> sC12H25 + H2 1.830E+07 2.000 2514.00 ! [k34, k35] N-C12H26 + OH <=> sC12H25 + H2O 9.380E+07 1.600 -20.40 ! [k34, k35] N-C12H26 + O <=> sC12H25 + OH 620000.000 2.500 1121.00 ! [k34, k35] N-C12H26 + HO2 <=> sC12H25 + H2O2 6.790E+12 0.000 8547.00 ! [k34, k35] N-C12H26 + CH3 <=> sC12H25 + CH4 7.980E+11 0.000 4776.00 ! [k34, k35] N-C12H26 + O2 <=> sC12H25 + HO2 8.000E+13 0.000 23948.20 ! Analogy nC9H20, [k37] !******************************************************************************* !********** pC12H25 ************************************************** !******************************************************************************* pC12H25=pC10H21+C2H4 2.500E+13 0.0 14482.0 !Analogy C10, [k35] pC12H25(+M)=sC12H25(+M) 2.950E+00 3.08 5535.6 ![k37] LOW / 3.900E-34 15.85 -304.6 / TROE / -15.24 216.0 28.0 5.0E+06 / AR/0.7/ H2/2.0/ H2O/6.0/ CO/1.5/ CO2/2.0/ CH4/2.0/ C2H6/3.0/ !******************************************************************************* !********** sC12H25 ************************************************** !******************************************************************************* sC12H25 <=> C7H14 + C5H11 6.000E+13 0.000 14230.00 ! Analogy C10, [k35] sC12H25 <=> nC8H17 + C4H8-1 3.200E+13 0.000 14230.00 ! Analogy C10, [k35] sC12H25 <=> pC10H21 + C2H4 1.600E+13 0.000 14230.00 ! Analogy C10, [k35] sC12H25 <=> nC10H20 + C2H5 1.600E+13 0.000 14230.00 ! Analogy C10, [k35] sC12H25 <=> sC9H19 + C3H6 1.600E+13 0.000 14230.00 ! Analogy C10, [k35] sC12H25 <=> nC9H18 + nC3H7 1.600E+13 0.000 14230.00 ! Analogy C10, [k35] sC12H25 <=> C8H16 + pC4H9 3.400E+13 0.000 14230.00 ! Analogy C10, [k35] sC12H25 <=> N-C7H16 + C5H9 1.600E+12 0.000 14230.00 ! Analogy C10, [k35] sC12H25 <=> C7H15 + C5H10 1.600E+13 0.000 14230.00 ! Analogy C10, [k35] sC12H25 <=> N-C6H14 + C6H11 1.200E+12 0.000 14230.00 ! Analogy C10, [k35] sC12H25 <=> C6H12 + C6H13 3.200E+13 0.000 14230.00 ! Analogy C10, [k35] sC12H25 + O2 <=> nC12H24 + HO2 5.300E+11 0.000 0.00 ! [k37] !******************************************************************************* !********** nC12H24 (=C12H24) ************************************************** !******************************************************************************* nC12H24=nC4H7+nC8H17 1.500e+16 0.0 35500.0 ![k50] nC12H24=C6H11+C6H13 1.500e+16 0.0 35500.0 ![k50] nC12H24=C5H9+C7H15 1.500e+16 0.0 35500.0 ![k50] nC12H24=nC9H18+C3H6 1.500e+16 0.0 35500.0 ![k50] nC12H24=pC9H19+A-C3H5 1.070E+23 -2.03 37667.3 nC12H24+H=nC12H23+H2 1.000E+12 0.0 1950.0 ![k50] nC12H24+H=C3H6+pC9H19 1.600E+22 -2.39 5618.1 ![k37] estimated nC12H24+H=C2H4+pC10H21 8.000E+21 -2.39 5618.1 ![k37] nC12H24+CH3=nC12H23+CH4 2.000E+11 0.0 3650.0 ![k50] nC12H24+C2H5=nC12H23+C2H6 1.000E+11 0.0 4000.0 ![k50] nC12H24+O=nC12H23+OH 3.300E+08 1.45 -202.01 ![k37] nC12H24+OH=nC12H23+H2O 2.000E+11 0.00 615.0 ![k50] nC12H24+HO2=nC12H23+H2O2 2.000E+11 0.0 8550.0 nC12H24+O2=nC12H23+HO2 4.000E+12 0.0 20100.0 !******************************************************************************* !********** nC12H23 (=C12H23) ************************************************** !******************************************************************************* nC12H23=C6H10+C6H13 4.000E+13 0.0 22500.0 ![k50] nC12H23=nC8H17+C4H6 4.000E+13 0.0 22500.0 ![k50] nC12H23=C7H15+C5H8 4.000E+13 0.0 22500.0 ![k50] !END nC12 !******************************************************************************* !********* N-C16H34 ****************************************************** !******************************************************************************* C16H33+H(+M)=N-C16H34(+M) 3.600E+13 0.0 0.0 !analogy C12H26, [k37] LOW / 3.010E+48 -9.32 2931.5 / TROE / 0.498 1314.0 1314.0 50000.0 / AR/0.7/ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ N-C16H34=pC12H25+pC4H9 3.200e+16 0.0 40775.0 ![k33] N-C16H34=pC10H21+C6H13 3.200e+16 0.0 40775.0 ![k33] N-C16H34=pC9H19+C7H15 3.200e+16 0.0 40775.0 ![k33] N-C16H34=nC8H17+nC8H17 5.000e+15 0.0 40775.0 ![k33] N-C16H34+H=C16H33+H2 1.830E+07 2.0 2514.0 ![k34, k35] N-C16H34+OH=C16H33+H2O 9.380E+07 1.6 -20.4 ![k34, k35] N-C16H34+O=C16H33+OH 6.200E+05 2.5 1121.0 ![k34, k35] N-C16H34+HO2=C16H33+H2O2 6.790E+12 0.0 8547.0 ![k34, k35] N-C16H34+CH3=C16H33+CH4 7.980E+11 0.0 4776.0 ![k34, k35] !******************************************************************************* !********* C16H33 ****************************************************** !******************************************************************************* C16H33=pC4H9 + nC12H24 1.600E+13 0.0 14230.0 !Analogy C10, [k35] C16H33=C6H13 + nC10H20 1.600E+13 0.0 14230.0 !Analogy C10, [k35] C16H33=C7H15 + nC9H18 1.600E+13 0.0 14230.0 !Analogy C10, [k35] C16H33=nC8H17 + C8H16 1.600E+13 0.0 14230.0 !Analogy C10, [k35] C16H33=pC9H19 + C7H14 1.600E+13 0.0 14230.0 !Analogy C10, [k35] C16H33=pC10H21 + C6H12 1.600E+13 0.0 14230.0 !Analogy C10, [k35] C16H33=pC12H25 + C4H8-1 1.600E+13 0.0 14230.0 !Analogy C10, [k35] C16H33+O2=C16H32+HO2 2.000E+12 0.0 2137.0 !Analogy C10, [k35] !******************************************************************************* !********* C16H32 ****************************************************** !******************************************************************************* C16H32=nC12H24+C4H8-1 1.500e+16 0.0 35500.0 ![k50] C16H32=nC10H20+C6H12 1.500e+16 0.0 35500.0 ![k50] C16H32=nC9H18+C7H14 1.500e+16 0.0 35500.0 ![k50] C16H32=C8H16+C8H16 1.500e+16 0.0 35500.0 ![k50] !END nC16 !************************************************************************************************ !************************************** C1 (1-ring cycloalkane) ********************************** !************************************************************************************************ !************************************************************************************************ !************************************** CYCLO HEXANE (cyC6H12) ********************************** !************************************************************************************************ ! -----------------------------cyC6H12-------------------------------------------------------- cyC6H12 => C2H4+C2H4+C2H4 4.000E+12 0.000 28844.20 ![k117] cyC6H12 = C3H6 + C3H6 4.000E+12 0.0 28844.0 ![k117][k136] cyC6H12 = C4H8-1 + C2H4 4.000E+12 0.000 28844.20 ![k117][k136] cyC6H11 + H = cyC6H12 1.000E+14 0.000 0.00 ![k117] cyC6H12=C6H12 6.830E+13 0.000 34422.10 ![k117] cyC6H12 + H = cyC6H11 + H2 6.000E+14 0.000 4207.54 ![k117] cyC6H12 + OH = cyC6H11 + H2O 1.080E+07 2.000 -569.347 ![k117] cyC6H12 + O = cyC6H11 + OH 3.540E+14 0.000 2259.80 ![k117] Dagaut cyC6H12 + HO2 = cyC6H11 + H2O2 4.000E+05 2.500 7109.27 ![k117] cyC6H12 + CH3 = cyC6H11 + CH4 1.350E+12 0.000 4793.97 ![k117] Dagaut cyC6H12 + HCO = cyC6H11 + CH2O 1.350E+12 0.000 4793.97 ![k117] Dagaut cyC6H12 + CH3O = cyC6H11 + CH3OH 4.320E+11 0.000 2247.74 ![k117] Dagaut cyC6H12 + A-C3H5 <=> cyC6H11 + C3H6 4.050E+12 0.000 4793.97 ![k117] Lumped(Dagaut) cyC6H12 + C2H3 = cyC6H11 + C2H4 1.350E+12 0.000 4793.97 ![k117] Dagaut cyC6H12 + C2H5 = cyC6H11 + C2H6 1.350E+12 0.000 4793.97 ![k117] Dagaut cyC6H12 + O2 = cyC6H11 + HO2 1.680E+14 0.000 24226.10 ![k117] Curran et al ic8 C&F 129:253-280 (2002) ! -----------------------------cyC6H11-------------------------------------------------------- cyC6H11 (+ M) = cyC6H10 + H (+ M) 3.340E+11 0.690 17059.20 ![k37] LOW / 3.000E-40 17.330 -302.864/ TROE / -19.22 230.0 28.0 50000.0/ AR/0.7/ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ cyC6H11 = C6H11 1.000E+13 0.000 15075 ! [k38] cyC6H11 + O2 = cyC6H10 + HO2 1.700E+10 0.000 -1005.03 ![k117] cyC6H11 + OH = cyC6H10 + H2O 4.800E+13 0.000 0.00 ![k117] Dagaut cyC6H11 + HO2 => C5H9 + CH2O + OH 5.000E+13 0.000 0.00 ![k117] Dagaut cyC6H11 + HO2 = cyC6H10 + H2O2 2.000E+12 0.000 1005.03 ![k117] Dagaut cyC6H11 + O = C5H9 + CH2O 2.000E+13 0.000 0.00 ![k117] Dagaut cyC6H11 + O = cyC6H10 + OH 9.640E+13 0.000 0.00 ![k117] Dagaut cyC6H11 + H = cyC6H10 + H2 2.000E+11 0.000 0.00 ![k117] Dagaut cyC6H11 + HCO = cyC6H10 + CH2O 4.000E+12 0.000 0.00 ![k117] Dagaut cyC6H11 + CH3 = cyC6H10 + CH4 4.000E+12 0.000 0.00 ![k117] Dagaut cyC6H11 + C2H3 = cyC6H10 + C2H4 4.000E+12 0.000 0.00 ![k117] Dagaut cyC6H11 + C2H5 = cyC6H10 + C2H6 4.000E+12 0.000 0.00 ![k117] Dagaut cyC6H11 + A-C3H5 <=> cyC6H10 + C3H6 4.800E+12 0.000 0.00 ! [k117] Dagaut ! -----------------------------cyC6H10------------------------------------------------------- cyC6H10 + H = cyC6H9 + H2 230000.0 2.500 1251.26 ![k37] (=C3H6+H) cyC6H10 + O = cyC6H9 + OH 2.400E+11 0.700 2954.77 ![k37] (=C3H6+O) cyC6H10 + OH = cyC6H9 + H2O 4.140E+06 2.000 -149.749 ![k37] (=C3H6+OH) cyC6H9 + HO2 = cyC6H10 + O2 2.660E+12 0.000 0.00 ![k37] (=C3H6+O2) cyC6H10 + CH3 = cyC6H9 + CH4 2.940 3.500 2851.76 ![k37] (=C3H6+CH3) cyC6H9 + H (+ M) = cyC6H10 (+ M) 2.000E+14 0.000 0.00 ![k37] (aC3H5+H) LOW / 1.330E+60 -12.000 2998.89/ TROE / 0.02 1096.6 1096.6 6859.5/ AR/0.7/ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ ! -----------------------------cyC6H9-------------------------------------------------------- cyC6H9 + O2 = cyC6H8 + HO2 1.000E+11 0.000 0.00 ![k37] (=C4H7+H) cyC6H9 = cyC6H8 + H 2.670E+12 0.710 25021.20 ![k37] 09/SIR cyC6H9 + H = cyC6H8 + H2 1.800E+12 0.000 0.00 ![k37] (=C4H7+H) cyC6H9 + CH3 = cyC6H8 + CH4 1.100E+13 0.000 0.00 ![k37] (=C4H7+H) ! ---------------------------------cyC6H8--------------------------------------------------------- cyC6H8 + H = cyC6H7 + H2 230000.00 2.500 1251.26 ![k37] (=C3H6+H) cyC6H8 + O = cyC6H7 + OH 2.400E+11 0.700 2954.77 ![k37] (=C3H6+O) cyC6H8 + OH = cyC6H7 + H2O 4.140E+06 2.000 -149.749 ![k37] (=C3H6+OH) cyC6H7 + HO2 = cyC6H8 + O2 2.660E+12 0.000 0.00 ![k37] (=C3H6+O2) cyC6H7 + H (+ M) = cyC6H8 (+ M) 2.000E+14 0.000 0.00 ![k37] (aC3H5+H) LOW / 1.330E+60 -12.000 2998.89/ TROE / 0.02 1096.6 1096.6 6859.5/ AR/0.7/ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ ! ---------------------------------cyC6H7--------------------------------------------------------- cyC6H7 = H + A1 4.800E+25 -3.500 16824.10 !Orme, J.Phys.Chem.A, V.110:1, 2006, 114-131 cyC6H7 + O2 = A1 + HO2 1.000E+12 0.000 0.00 ![k117] cyC6H7 + O = A1 + OH 1.800E+13 0.000 0.00 ![k117] cyC6H7 + O = cyC5H6 + HCO 8.256E+13 0.000 0.00 ![k117] cyC6H7 + H = A1 + H2 3.160E+12 0.000 0.00 ![k117] cyC6H7 + OH = A1 + H2O 6.020E+12 0.000 0.00 ![k117] cyC6H7 + HO2 = A1 + H2O2 1.000E+12 0.000 0.00 ![k117] cyC6H7 + HO2 => cyC5H6 + HCO + OH 4.500E+12 0.000 0.00 ![k117] cyC6H7 + CH3 = A1 + CH4 1.000E+13 0.000 0.00 ![k117] cyC6H7 + C2H3 = A1 + C2H4 4.000E+12 0.000 0.00 ![k117] ! ---------------------------------cyC5H8 (cyclopentene) ------------------------------------------ cyC5H8 <=> cyC5H6 + H2 1.580E+16 0.000 30040.20 ![k117] cyC5H8 + O2 <=> cyC5H7 + HO2 1.280E+13 0.000 12562.80 ![k117] cyC5H8 + O <=> cyC5H7 + OH 2.780E+14 0.000 1260.30 ![k117] cyC5H8 + HO2 <=> cyC5H7 + H2O2 1.600E+14 0.000 8572.86 ![k117] ! ---------------------------------cyC5H7--------------------------------------------------------- cyC5H7 + O2 <=> cyC5H6 + HO2 1.010E+15 0.000 6710.05 ![k117] ! ---------------------------------C5H8--------------------------------------------------------- C5H8 + OH <=> CH2O + nC4H7 2.000E+12 0.000 0.00 ![k117] C5H8 + O <=> CH2O + C4H6 1.000E+12 0.000 0.00 ![k117] ! ---------------------------------cyC6H10OH--------------------------------------------------------- !cyC6H10OH => CH2HCO + 2C2H4 2.000E+13 0.000 12914.60 ![k117] Dayma !cyC6H10OH => C2H3 + C2H4 + CH3CHO 2.000E+13 0.000 13919.60 ![k117] Dayma ! ---------------------------------cyC5H5--------------------------------------------------------- cyC5H5 + H (+ M) = cyC5H6 (+ M) 1.000E+14 0.000 0.00 ![k37] LOW / 4.400E+80 -18.280 6529.65/ TROE / 0.068 400.7 4135.8 5501.9/ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C3H3 + C2H3 = cyC5H5 + H 9.600E+40 -7.800 14410.00 ![k117] C3H3 + C2H2 = cyC5H5 6.870E+55 -12.500 21049.00 ![k117] Knyazev, 2002 cyC5H6 + H = cyC5H5 + H2 2.800E+13 0.000 1137.00 ![k117] ! ---------------------------------C5H5O--------------------------------------------------------- cyC5H5 + O = C5H5O 1.120E-12 5.870 -8698.49 ![k37] cyC5H5 + OH = C5H5O + H 1.360E+51 -10.460 28693.50 ![k37] cyC5H5 + HO2 = C5H5O + OH 6.270E+29 -4.690 5854.27 ![k37] [k64] cyC5H5 + O2 = C5H5O + O 7.780E+15 -0.730 24492.50 ![k37] C5H5O = C5H4O + H 2.000E+13 0.000 15075.40 ![k37] C5H5O + O2 = C5H4O + HO2 1.000E+11 0.000 0.00 ![k37] ! ---------------------------------C5H4O--------------------------------------------------------- cyC5H5 + O2 = C5H4O + OH 1.800E+12 0.080 9045.23 ![k37],C5H4O=C4H4+CO RRKM 1 atm cyC5H5 + O = C5H4O + H 5.810E+13 -0.020 10.0503 ![k37],C5H4O=C4H4+CO 98-ZHO-BOZ C5H4O = 2C2H2 + CO 6.200E+41 -7.870 49598.00 ![k37], RRKM (10/18) C5H4O + H = CO + C4H5 4.300E+09 1.450 1959.80 ![k37] C5H4O + O = CO + HCO + C3H3 6.200E+08 1.450 -431.156 ![k37], Est. HW = C4H6 + O ! ---------------------------------cyC5H6--------------------------------------------------------- cyC5H6 + H <=> S-C3H5 + C2H2 6.600E+14 0.000 6200.00 ! [k117] A-,S-C3H5 both 50% cyC5H6 + OH <=> cyC5H5 + H2O 3.430E+09 1.180 -225.00 ! [k117] cyC5H6 + HO2 <=> cyC5H5 + H2O2 2.000E+12 0.000 5867.00 ! [k117] cyC5H6 + O2 <=> cyC5H5 + HO2 4.000E+13 0.000 18668.30 ! [k64] cyC5H6 + CH3 <=> cyC5H5 + CH4 0.100 4.000 0.00 ! [k117] cyC5H6 + C2H3 <=> cyC5H5 + C2H4 6.000E+12 0.000 0.00 ! [k117] !END cyclohexane !************************************************************************************************ !************************************** cyC9H18 (Propyl-cyclohexane C9H18) *********************** !************************************************************************************************ !--------------------- cyC9H18 --------------------------------------------------------- cyC9H18 => 2C2H4 + A-C3H5 + C2H5 6.500E+16 0.000 42211.10 ![k152, k118,k119] cyC9H18 => 3C2H4 + C3H6 1.300E+17 0.000 42211.10 ![k152, k118,k119] cyC9H18 => 2C2H4 + C5H10 6.500E+16 0.000 42211.10 ![k152, k118,k119] cyC9H18 => C2H4 + nC3H7 + nC4H7 2.600E+17 0.000 42211.10 ![k152, k118,k119] cyC9H18 = cyC6H11 + nC3H7 1.300E+17 0.000 42211.10 ![k152, k118,k119] cyC9H18 = cyC7H13 + C2H5 6.500E+16 0.000 42211.10 ![k152, k118,k119] cyC9H18 = cyC8H15 + CH3 6.500E+16 0.000 42713.60 ![k152, k118,k119] cyC9H18 + O2 => cyC9H17B + HO2 1.400E+14 0.000 24954.80 ![k152, k118,k119] cyC9H18 + HO2 => cyC9H17B + H2O2 34300.000 2.610 6989.95 ![k152, k118,k119] cyC9H18 + OH = cyC9H17B + H2O 1.500E+07 1.850 58.794 ![k152, k118,k119] cyC9H18 + O = cyC9H17B + OH 1.070E+10 1.550 4313.57 ![k152, k118,k119] cyC9H18 + H = cyC9H17B + H2 8.700E+09 1.560 5223.62 ![k152, k118,k119] cyC9H18 + CH3 = cyC9H17B + CH4 1.800E+08 1.550 9280.40 ![k152, k118,k119] cyC9H18 + C2H3 = cyC9H17B + C2H4 1.800E+08 1.550 9280.40 ![k152, k118,k119] cyC9H18 + C2H5 = cyC9H17B + C2H6 1.800E+08 1.550 9280.40 ![k152, k118,k119] cyC9H18 + HCO => cyC9H17B + CH2O 1.800E+08 1.550 9280.40 ![k152, k118,k119] cyC9H18 + CH3O = cyC9H17B + CH3OH 1.700E+12 0.000 2247.74 ![k152, k118,k119] cyC9H18 + O2 => cyC9H17E + HO2 1.090E+14 0.000 24785.90 ![k152, k118,k119] cyC9H18 + HO2 => cyC9H17E + H2O2 130000.00 2.500 7287.44 ![k152, k118,k119] cyC9H18 + OH = cyC9H17E + H2O 1.080E+07 2.000 -569.347 ![k152, k118,k119] cyC9H18 + O = cyC9H17E + OH 2.200E+06 2.600 1287.94 ![k152, k118,k119] cyC9H18 + H = cyC9H17E + H2 5.000E+14 0.000 4207.54 ![k152, k118,k119] cyC9H18 + CH3 = cyC9H17E + CH4 1.130E+12 0.000 4793.97 ![k152, k118,k119] cyC9H18 + C2H3 = cyC9H17E + C2H4 1.130E+12 0.000 4793.97 ![k152, k118,k119] cyC9H18 + C2H5 = cyC9H17E + C2H6 1.130E+12 0.000 4793.97 ![k152, k118,k119] cyC9H18 + HCO => cyC9H17E + CH2O 1.130E+12 0.000 4793.97 ![k152, k118,k119] cyC9H18 + CH3O = cyC9H17E + CH3OH 1.300E+12 0.000 2247.74 ![k152, k118,k119] cyC9H17E = cyC9H17B 4.000E+11 0.000 8090.45 ![k152, k118,k119] !--------------------- cyC9H17B --------------------------------------------------------- cyC9H17B => cyC6H11 + C3H6 2.000E+13 0.000 21105.50 ![k152, k118,k119] cyC9H17B => 2C2H4 + C5H9 2.000E+13 0.000 21105.50 ![k152, k118,k119] cyC9H17B = cyC8H14 + CH3 2.000E+13 0.000 22613.10 ![k152, k118,k119] cyC9H17B = cyC7H13 + C2H4 2.000E+13 0.000 21105.50 ![k152, k118,k119] cyC9H17B = cyC7H12 + C2H5 2.000E+13 0.000 21105.50 ![k152, k118,k119] !--------------------- cyC9H17E --------------------------------------------------------- cyC9H17E => C4H6 + C2H4 + nC3H7 2.000E+13 0.000 22110.60 ![k152, k118,k119] cyC9H17E = nC4H7 + C5H10 3.000E+13 0.000 25125.60 ![k152, k118,k119] cyC9H17E = cyC6H10 + nC3H7 5.000E+12 0.000 19849.20 ![k152, k118,k119] cyC9H17E = C6H10 + nC3H7 4.000E+13 0.000 22613.10 ![k152, k118,k119] !--------------------- cyC7H13 --------------------------------------------------------- cyC7H13 + O2 = cyC7H12 + HO2 8.000E+12 0.000 5025.13 ![k152, k118,k119] cyC7H13 + H = cyC7H12 + H2 2.000E+11 0.000 0.00 ![k152, k118,k119] cyC7H13 + OH = cyC7H12 + H2O 5.000E+13 0.000 0.00 ![k152, k118,k119] cyC7H13 + O = cyC7H12 + OH 1.000E+14 0.000 0.00 ![k152, k118,k119] cyC7H13 + CH3 = cyC7H12 + CH4 4.000E+12 0.000 0.00 ![k152, k118,k119] cyC7H13 => 2C2H4 + A-C3H5 2.000E+13 0.000 14572.90 ![k152, k118,k119] !--------------------- cyC7H12 --------------------------------------------------------- cyC7H12 => C4H6 + C3H6 1.000E+16 0.000 35678.40 ![k152, k118,k119] !--------------------- cyC8H15 --------------------------------------------------------- cyC8H15 = cyC6H11 + C2H4 2.000E+13 0.000 14572.90 ![k152, k118,k119] cyC8H15 + O2 = cyC8H14 + HO2 8.000E+12 0.000 5025.13 ![k152, k118,k119] cyC8H15 + H = cyC8H14 + H2 2.000E+11 0.000 0.00 ![k152, k118,k119] cyC8H15 + OH = cyC8H14 + H2O 5.000E+13 0.000 0.00 ![k152, k118,k119] cyC8H15 + O = cyC8H14 + OH 1.000E+14 0.000 0.00 ![k152, k118,k119] cyC8H15 + CH3 = cyC8H14 + CH4 4.000E+12 0.000 0.00 ![k152, k118,k119] !--------------------- cyC8H14 --------------------------------------------------------- cyC8H14 = 2C2H4 + C4H6 1.000E+16 0.000 35678.40 ![k152, k118,k119] !END propylcyclohexane !************************************************************************************************ !************************************** A1 (Aromatic 1-ring) ************************************ !************************************************************************************************ !************************************************************************************************ !************************************** C6H6 (A1 Benzene) ******************************************* !************************************************************************************************ C3H3+C3H3 = A1 1.000E+36 -7.180 4234.00 ![k118,k119] C3H3+C3H3 = A1- + H 3.000E+35 -7.180 4234.00 ![k118,k119] C3H3+A-C3H4 = A1 + H 1.400E+12 0.000 5000.00 ![k118,k119] iC4H3 + C2H3 = A1 3.000E+13 0.000 0.00 ![k118,k119] iC4H3 + C2H3 = A1- + H 6.000E+12 0.000 0.00 ![k118,k119] iC4H3 + C2H2 = A1- 5.000E+13 0.000 7450.00 ![k118,k119] C4H2 + H = iC4H3 1.100E+30 -4.920 5400.00 ![k118,k119] C4H4+C2H3 = A1 + H 1.900E+12 0.000 1250.00 ![k118,k119] C4H5+C2H3=A1+H2 1.840E-13 7.07 -1814.57 ![k154] 400- 1600K, Westmoreland 1989 C4H5+C2H2=A1+H 2.380E+08 1.180 1880.0 ![k154] 400-1600K, Westmoreland1989, (error in [k154] A:1.987E+11) DUPLICATE C4H5+C2H2=A1+H 5.000E+11 0.000 1859.5 ![k154] 1300-2000K, Kern1988 DUPLICATE iC4H5+C2H4=>A1+H+H2 3.000E+11 0.000 3518.0 ![k38], given for total-C4H5 iC4H5+C2H2=A1+H 1.600E+16 -1.330 2700.0 !Wang1994 iC4H5 + C2H3 = A1 + H2 1.800E-13 7.070 -1800.00 ![k118,k119] iC4H5 + C2H = A1 1.000E+13 0.000 0.00 ![k118,k119] iC4H5 + C2H = A1- + H 6.000E+12 0.000 0.00 ![k118,k119] cyC5H5 + CH3 = A1 + 2H 1.000E+18 0.000 30000.00 ![k118,k119] cyC5H6 + C2H3 = A1 + CH3 2.120E+67 -16.080 21320.00 ![k118,k119] A1 = A1- + H 9.000E+14 0.000 54060.00 ![k118,k119] A1 + O = A1- + OH 2.000E+13 0.000 7400.00 ![k118,k119] A1 + O = cyC5H5 + HCO 2.200E+13 0.000 2280.00 !pw product replaced [k118,k119] A1 + O = C6H5O + H 2.200E+13 0.000 2280.00 ![k118,k119] A1 + H = A1- + H2 2.510E+14 0.000 8060.00 ![k118,k119] A1 + OH = C6H5OH + H 1.300E+13 0.000 5280.00 ![Baulch1992] A1 + OH = A1- + H2O 1.450E+13 0.000 2260.00 ![k118,k119] A1 + CH3 = A1- + CH4 2.000E+12 0.000 7530.00 ![k118,k119] A1 + C2H = A1- + C2H2 2.000E+13 0.000 0.00 ![k118,k119] A1 + O2 = A1- + HO2 6.000E+13 0.000 31500.00 ![k118,k119] !--------------------------------- A1- (C6H5) -------------------------------------------------------- A1- + O2 = C6H5O + O 2.600E+12 0.000 3050.00 ![k118,k119] A1- + O = cyC5H5 + CO 1.000E+14 0.000 0.00 ![k118,k119] A1- + OH = C6H5O + H 5.000E+13 0.000 0.00 ![k118,k119] A1- + C6H5OH = C6H5O + A1 4.910E+12 0.000 2200.00 ![k118,k119] ! ---------------------------------C6H5O (Phenoxy radical)----------------------------------------------- C6H5O = cyC5H5 + CO 7.400E+11 0.000 22100.00 ![k118,k119] C6H5O + O = cyC5H5 + CO2 5.600E+13 0.000 0.00 ![k118,k119] C6H5O + H = cyC5H6 + CO 3.000E+13 0.000 0.00 ![k118,k119] ! ---------------------------------C6H5OH (Phenol) --------------------------------------------------------- C6H5O + H = C6H5OH 2.500E+14 0.000 0.00 ![k118,k119] C6H5OH = cyC5H6 + CO 1.000E+12 0.000 30600.00 ![k118,k119] C6H5OH + O = C6H5O + OH 2.800E+13 0.000 3600.00 ![k118,k119] C6H5OH + H = C6H5O + H2 1.580E+13 0.000 3000.00 ![k118,k119] C6H5OH + OH = C6H5O + H2O 6.000E+10 0.000 0.00 ![k118,k119] C6H5OH + C2H3 = C6H5O + C2H4 6.000E+12 0.000 0.00 ![k118,k119] !END !END Benzene ! ******************************************************************************* ! **************************PAH SubModel************************************************* ! ******************************************************************************* !************************************************************************************************ !************************************** TOLUENE (C7H8 = A1CH3) ********************************** !************************************************************************************************ ! ---------------------------------C7H8 (Toluene C6H5CH3) --------------------------------------------------------- A1 + CH2 = C7H8 1.700E+13 0.000 4370.00 ![k118,k119] A1 + CH2(S) = C7H8 4.000E+13 0.000 4370.00 ![k118,k119] C7H8 = A1- + CH3 1.400E+16 0.000 49900.00 ![k118,k119] iC4H5 + C3H3 = C7H8 1.000E+36 -7.180 4234.00 ![k118,k119] C7H7 + H = C7H8 2.600E+14 0.000 0.00 ![k118,k119] C7H8 + O2 = C7H7 + HO2 1.000E+14 0.000 20700.00 ![k118,k119] C7H8 + O = C7H7 + OH 6.300E+11 0.000 0.00 ![k118,k119] C7H8 + H = A1 + CH3 1.200E+13 0.000 2550.00 ![k118,k119] C7H8 + H = C7H7 + H2 6.000E+13 0.000 4100.00 ![k118,k119] iC4H5 + A-C3H4 = C7H8 + H 2.000E+11 0.000 1850.00 ![k118,k119] C7H8 + OH = C7H7 + H2O 5.180E+09 1.000 440.00 ![k118,k119] C7H8 + HO2 = C7H7 + H2O2 4.000E+11 0.000 7480.00 ![k118,k119] C7H8 + CH3 = C7H7 + CH4 3.160E+12 0.000 5590.00 ![k118,k119] C7H8 + C2H3 = C7H7 + C2H4 4.000E+12 0.000 4080.00 ![k118,k119] C7H8 + C3H3 = C7H7 + A-C3H4 1.600E+12 0.000 7580.00 ![k118,k119] C7H8 + A-C3H5 <=> C7H7 + C3H6 5.000E+12 0.000 7480.00 ! [k118,k119] C7H8 + cyC5H5 = C7H7 + cyC5H6 1.600E+12 0.000 5580.00 ![k118,k119] C7H8 + C6H5O = C7H7 + C6H5OH 5.431E+12 0.000 10410.00 ![k118,k119] [Sakai 2009] C7H8 + HCO = C7H7 + CH2O 3.771E+13 0.000 11894.00 ![k118,k119] [Sakai 2009] C7H8 + iC4H5 = C7H7 + C4H6 4.000E+12 0.000 3850.00 ![k118,k119][Bakali et al., 2000] C7H8 + A1- = C7H7 + A1 7.940E+13 0.000 5596.00 ![k118,k119] Brez 2005 ! ---------------------------------C7H7 (C6H5CH2 Benzyl radical) --------------------------------------------------------- C7H7 => C4H4 + C3H3 2.000E+14 0.000 42300.00 ![k118,k119] C7H7 = cyC5H5 + C2H2 6.100E+13 0.000 35000.00 ![k118,k119] A1- + CH3 = C7H7 + H 5.000E+13 0.000 0.00 ![k118,k119] iC4H5 + C3H3 = C7H7 + H 1.500E+35 -7.180 4234.00 ! [k118,k119] as for C3H3+C3H3=A1-+H C7H7 + H + OH = A1 + CH2OH 1.200E+13 0.000 2592.00 ![k118,k119] C7H7 + O = A1 + HCO 3.500E+13 0.000 0.00 ![k118,k119] C7H7 + O = A1- + CH2O 3.500E+13 0.000 0.00 ![k118,k119] C7H7 + OH = A1- + CH2OH 1.200E+13 0.000 2574.00 ![k118,k119] [lumped from Dagaut2002] C7H7 + HO2 = A1- + CH2O + OH 1.170E+13 0.000 0.00 ![k118,k119] C7H7 + O2 = A1- + HCO + OH 6.310E+12 0.000 21500.00 ![k118,k119][lumped from Dagaut2002] ! ******************************************************************************* ! ******************************* A1C2H (Phenyl-acetylene C6H5CCH) ******************************* ! ******************************************************************************* A1- + C2H = A1C2H 5.240E+14 -0.500 300.00 ![k118,k119] iC4H5 + C4H2 = A1C2H + H 3.160E+11 0.000 900.00 ![k118,k119] A1C2H- + H (+ M) = A1C2H (+ M) 1.000E+14 0.000 0.00 ![k118,k119] LOW / 6.600E+75 -16.300 7000.00/ TROE / 1.0 0.1 584.9 6113.0/ H2/2.0/ H2O/6.0/ CO2/2.0/ CO/1.5/ CH4/2.0/ C2H6/3.0/ A1C2H + O = A1C2H- + OH 1.100E+13 0.000 4100.00 ![k118,k119] A1C2H + O = A1- + HCCO 2.100E+07 2.000 950.00 ![k118,k119] A1C2H + O = C6H5O + C2H 2.200E+13 0.000 2260.00 ![k118,k119] A1C2H + H = A1C2H- + H2 2.700E+13 0.000 4882.00 ![k118,k119] A1C2H + H = A1- + C2H2 2.000E+14 0.000 4882.00 ![k118,k119] A1C2H + H = A1C2H2 3.000E+43 -9.220 7612.00 ![k118,k119] A1 + C2H = A1C2H + H 1.000E+12 0.000 0.00 ![k118,k119] A1C2H + OH = A1C2H- + H2O 2.100E+13 0.000 2300.00 ![k118,k119] A1C2H + OH = A1- + CH2CO 0.000218 4.500 -500.00 ![k118,k119] A1C2H + OH = A1 + HCCO 2440.000 3.020 5574.00 ![k118,k119] A1- + C4H2 = A1C2H + C2H 2.000E+13 0.000 11000.00 ![k118,k119] A1- + C2H3 = A1C2H + H2 7.900E+12 0.000 3200.00 ![k118,k119] A1- + C4H4 = A1C2H + C2H3 3.200E+11 0.000 680.36 ![k118,k119] ! ---------------------------------A1C2H- (C6H4CCH 2-ethynylphenyl radical) --------------------------------------------------------- A1C2H + C2H = A1C2H- + C2H2 2.000E+13 0.000 0.00 ![k118,k119] iC4H3 + C4H2 = A1C2H- 9.600E+70 -17.770 15660.00 ![k118,k119] !************************************************************************************************ !************************************** Styrene (C8H8 = A1C2H3) ********************************** !************************************************************************************************ ! ---------------------------------A1C2H3 (Styrene, C6H5CH=CH2) ---------------------------- cyC5H5 + C3H3 = A1C2H3 1.000E+13 0.000 4174.00 ![k118,k119] C4H4 + C4H4 = A1C2H3 1.800E+20 -1.900 20230.00 ![k118,k119] iC4H5 + C4H4 => A1C2H3 + H 3.160E+11 0.000 300.00 ![k118,k119] A1- + C2H3 = A1C2H3 1.060E+26 -4.000 2650.00 ![k118,k119] A1C2H3 + H = A1C2H2 + H2 6.650E+06 2.530 6120.00 ![k118,k119] A1C2H3 + H = A1C2H3* + H2 303.000 3.300 2870.00 ![k118,k119] A1C2H3 + O = A1- + CH2HCO 3.000E+08 1.450 450.00 ![k118,k119] A1C2H3 + O = A1- + CH3 + CO 1.920E+07 1.830 110.00 ![k118,k119] A1C2H3 + O = C2H3 + C6H5O 2.200E+13 0.000 2265.00 ![k118,k119] A1C2H3 + O = A1C2H2 + OH 7.550E+06 1.910 1880.00 ![k118,k119] A1C2H3 + OH = A1C2H2 + H2O 3.100E+06 2.000 1715.00 ![k118,k119] A1C2H3 + OH => C6H5O + C2H4 1.300E+13 0.000 5300.00 ![k118,k119] A1C2H3 + OH = A1C2H3* + H2O 1.630E+08 1.420 732.77 ![k118,k119] A1C2H3 + OH = C7H7 + CH2O 1.400E+12 0.000 0.00 ![k118,k119] A1C2H3 + O2 = C6H5O + CH2HCO 1.880E+11 0.000 3758.70 ![k118,k119] A1C2H3 + CH3 = A1C2H3* + CH4 2.000E+12 0.000 7530.00 ![k118,k119] C7H7 + CH3 = A1C2H3 + H2 1.060E+26 -4.000 2650.00 ![k118,k119] A1 + C2H3 = A1C2H3 + H 7.900E+11 0.000 3200.00 ![k118,k119] A1- + C2H4 = A1C2H3 + H 2.510E+12 0.000 3095.00 ![k118,k119] C7H7 + CH2 = A1C2H3 + H 2.400E+14 0.000 0.00 ![k118,k119] A1- + C4H4 = A1C2H3 + C2H 4.000E+13 0.000 10000.00 ![k118,k119] A1- + C4H6 = A1C2H3 + C2H3 3.200E+11 0.000 957.54 ![k118,k119] ! ---------------------------------A1C2H3* (Styrene radical C6H4CH=CH2) -------------------- A1C2H3* + O2 = C6H5O + CH2CO 1.880E+12 0.000 3758.70 ![k118,k119] A1C2H3* + H (+ M) = A1C2H3 (+ M) 1.000E+14 0.000 0.00 ![k118,k119] LOW / 6.600E+75 -16.300 7000.00/ TROE / 1.0 0.1 584.9 6113.0/ H2/2.0/ H2O/6.0/ CO2/2.0/ CO/1.5/ CH4/2.0/ C2H6/3.0/ cyC5H5 + C3H3 = A1C2H3* + H 3.000E+35 -7.180 4234.00 ![k118,k119] as for C3H3+C3H3=A1-+H A1C2H3* + CH3 = INDENE + H2 3.000E+18 0.000 36500.00 ![k118,k119]lumping INDENYL+CH3 =A2+H+H ! ---------------------------------A1C2H2 (Styrene radical C6H5CH=CH, old mech as n-C8H7)------------------- A1C2H2 + M = A1C2H + H + M 2.000E+17 0.000 20000.00 ![k118,k119] A1 + C2H = A1C2H2 7.000E+38 -8.020 8200.00 ![k118,k119] as for A1- + C2H2 = n-A1C2H2 A1- + C2H2 = A1C2H2 4.000E+13 0.000 5878.00 ![k118,k119] A1C2H2 + H = A1C2H3 5.400E+12 0.000 1210.00 ![k118,k119] A1C2H2 + H = A1C2H + H2 1.000E+13 0.000 0.00 ![k118,k119] A1C2H2 + OH = A1C2H + H2O 1.000E+13 0.000 0.00 ![k118,k119] cyC5H5 + C3H3 = A1C2H2 + H 1.500E+35 -7.180 4234.00 ![k118,k119]as for C3H3+C3H3=A1-+H A1- + C2H3 = A1C2H2 + H 9.400 4.140 11617.00 ![k118,k119] !END !************************************************************************************************ !************************************** INDANE (C9H10) ********************************** !************************************************************************************************ !-------------------INDANE (C9H10) --------------------------------------------------- H + INDANYL-2 = INDANE 1.000E+14 0.000 0.00 ![k120] Est.R1H+C5H7#Y=C5H8#, ! by analogy with c-C5H10 TSA78! H + INDANYL-1 = INDANE 1.000E+14 0.000 0.00 ![k120] Est.R1H+C5H7#=C5H8#, ! by analogy with c-C5H10 TSA78! INDANE => C6H4C2H3CH3 1.260E+16 0.000 42663.30 ![k120] Est.![k136] INDANE + H = INDANYL-2 + H2 108000.0 2.500 -954.774 ![k120] Est.!C5H8#+R1H=C5H7#Y+H2 INDANE + H = INDANYL-1 + H2 9.000E+06 2.000 2512.56 ![k120] Est.!C5H8#+R1H=C5H7#+H2 INDANE + OH = INDANYL-2 + H2O 6.000E+06 2.000 -763.819 ![k120] Est.!C5H8#+OH=C5H7#Y+H2O INDANE + OH = INDANYL-1 + H2O 2.600E+06 2.000 -386.935 ![k120] Est.!C5H8#+OH=C5H7#+H2O INDANE + O = INDANYL-2 + OH 1.700E+11 0.700 1633.17 ![k120] Est.!C5H8#+O=C5H7#Y+OH INDANE + O = INDANYL-1 + OH 2.600E+13 0.000 2613.07 ![k120]Est.!C5H8#+O=C5H7#+OH INDANE + HO2 = INDANYL-2 + H2O2 12800.0 2.600 6231.16 ![k120]Est.!ph#C4H9+R3OOH=ph#C4H8X+H2O2 INDANE + HO2 = INDANYL-1 + H2O2 4.000E+11 0.000 7788.94 ![k120] Est.!ph#C4H9+R3OOH=ph#C4H8-3+H2O2 INDANE + CH3 = INDANYL-2 + CH4 2.000E+11 0.000 3668.34 ![k120]Est.!C5H8#+CH3=C5H7#Y+CH4 INDANE + CH3 = INDANYL-1 + CH4 2.000E+11 0.000 4824.12 ![k120]Est.!C5H8#+CH3=C5H7#+CH4 INDANE + A1- = INDANYL-2 + A1 8.000E+12 0.000 4020.10 ![k120]Est.!toluene+C2H3#=benzyl+C2H4# A*2 INDANE + C7H7 = INDANYL-2 + C7H8 8.800E+12 0.000 6582.91 ![k120] Est.!ph#C4H9+benzyl=ph#C4H8X+toluene A*2*4 !----------------------------INDANYL (Indanyl radical C9H9) ----------------------------------------- INDANYL-1 = INDANYL-2 1.950E+10 1.000 17185.90 ![k120] Est.!similar to ph#C4H8-3=ph#C4H8X INDANYL-2 = C6H4C2H3CH2 1.360E+12 0.440 20768.80 ![k120] cal. INDANYL-2 = INDENE + H 1.210E+11 0.985 21206.00 ![k120]Cal. INDANYL-2 + O2 = INDENE + HO2 1.580E+12 0.000 7638.19 ![k120] Est.!similar to C5H7#Y+O2=cyC5H6#+R3OOH A*2 INDANYL-1 = INDENE + H 6.570E+10 0.885 17974.90 ![k120] cal. INDANYL-1 = C6H4C3H5 1.110E+13 0.150 23050.30 ![k120] cal. INDANYL-1 + O2 = INDENE + HO2 3.160E+12 0.000 2512.56 ![k120] Est.!similar to ph#C4H8-3+O2=ph#C4H7-2+R3OOH A*2 !----------------------------C6H4C2H3CH2 () ----------------------------------------- C6H4C2H3CH2 + H = C6H4C2H3CH3 1.000E+14 0.000 0.00 ![k120] Est. similar to C5H7Y+R1H=C5H8 !----------------------------C6H4C3H5 () ----------------------------------------- C6H4C3H5 = A1C3H4 3.400E+13 0.000 17336.70 ![k120]Est. C5H7-1s=C5H7Y! !----------------------------A1C3H4 () ----------------------------------------- A1C3H4 = C7H7 + C2H2 2.000E+13 0.000 15075.40 ![k120]C5H7-1s=C2H2+C3H5Y A1C3H4 = A1- + P-C3H4 2.000E+13 0.000 15577.90 ![k120]C5H7-4s=R10C2H3V+pC3H4 A1C3H4 = A1C2H + CH3 2.000E+13 0.000 15829.10 ![k120]C5H7-3t=R4CH3+C4H4 !----------------------------C6H4C2H3CH3 () ----------------------------------------- A1C2H3* + CH3 = C6H4C2H3CH3 1.500E+13 0.000 0.00 ! [k120]estimated! C6H4C2H3CH3 + H = C6H4C2H3CH2 + H2 170000.000 2.500 1256.28 ![k120] Est similar to C5H8+R1H=C5H7Y+H2! C6H4C2H3CH3 + OH = C6H4C2H3CH2 + H2O 3.000E+06 2.000 -149.749 ![k120] Est.similar to C5H8+R2OH=C5H7Y+H2O! C6H4C2H3CH3 + H = A1C2H3 + CH3 5.800E+13 0.000 4070.35 ![k120] (Toluene)! C6H4C2H3CH3 + H = C7H8 + C2H3 5.800E+13 0.000 4070.35 ![k120] ipso-addition C6H4C2H3CH3 + O2 => A-C3H4 + A1- + HO2 1.200E+13 0.000 24623.10 ![k120] estimated (analogie etC6H5)! C6H4C2H3CH3 + O => OH + A-C3H4 + A1- 5.100E+13 0.000 3944.72 ! [k120]Touchard C6H4C2H3CH3 + H => H2 + A-C3H4 + A1- 2.850E+07 2.000 3869.35 ! [k120] C6H4C2H3CH3 + OH => H2O + A-C3H4 + A1- 2.670E+06 2.000 226.131 ! [k120] C6H4C2H3CH3 + HO2 => H2O2 + A-C3H4 + A1- 6.000E+11 0.000 8542.71 ! [k120] C6H4C2H3CH3 + CH3 => CH4 + A-C3H4 + A1- 0.300 4.000 4120.60 ! [k120] !************************************************************************************************ !************************************** Indene (C9H8) ********************************** !************************************************************************************************ !-------------------INDENE (C9H8) --------------------------------------------------- cyC5H5 + iC4H3 = INDENE 1.000E+13 0.000 4174.00 ![k118,k119] C5H5+C3H3 = A1C2H3 A1- + C3H3 = INDENE 3.860E+11 0.000 6850.48 ![k118,k119] INDENE = INDENYL + H 1.100E+15 0.000 38800.00 ![k118,k119] INDENE + O = INDENYL + OH 5.000E+13 0.000 0.00 ![k118,k119] INDENE + O = C7H7 + HCCO 2.000E+13 0.000 2000.00 ![k118,k119] INDENE + H = INDENYL + H2 5.000E+13 0.000 0.00 ![k118,k119] INDENE + H = A1C2H + CH3 4.000E+14 0.000 23000.00 ![k118,k119] INDENE + H = A1 + C3H3 2.000E+14 0.000 24500.00 ![k118,k119] INDENE + OH = C7H7 + CH2CO 1.000E+13 0.000 5000.00 ![k118,k119] INDENE + OH = INDENYL + H2O 5.000E+13 0.000 0.00 ![k118,k119] INDENE + O2 = INDENYL + HO2 2.000E+13 0.000 12500.00 ![k118,k119][k148] INDENE + HO2 = INDENYL + H2O2 2.000E+12 0.000 5829.35 ![k118,k119] [k148] INDENE + CH3 = INDENYL + CH4 1.000E+13 0.000 7000.00 ![k118,k119] INDENE + C3H3 = INDENYL + A-C3H4 7.800E+10 0.000 2770.15 ![k118,k119] INDENE + A1- = INDENYL + A1 5.000E+11 0.000 3000.00 ![k118,k119] INDENE + C7H7 = INDENYL + C7H8 1.000E+11 0.000 3500.00 ![k118,k119] C4H6 + A1- = INDENE + CH3 1.420E+13 0.000 14000.00 ![k118,k119] iC4H5 + A1 = INDENE + CH3 1.420E+13 0.000 14000.00 ![k118,k119] A1- + A-C3H4 = INDENE + H 1.000E+16 0.000 16600.00 ![k118,k119] cyC5H5 + C4H4 = INDENE + H 6.000E+11 0.000 5030.00 ![k118,k119] Knyazev2002 C7H7 + C2H2 = INDENE + H 6.000E+11 0.000 5030.00 ![k118,k119] Knyazev2002 cyC5H5 + cyC5H6 = INDENE + CH3 9.630E+13 1.630 29972.00 ![k118,k119] !----------------------------INDENYL (Indenyl radical C9H7) ----------------------------------------- cyC5H5 + C4H2 <=> INDENYL 1.200E+12 0.000 5030.00 ![k118,k119] Knyazev2002 2cyC5H5 <=> INDENYL + CH3 2.500E+12 0.000 4811.00 ![k118,k119] INDENYL => C2H2 + C4H2 + C3H3 1.000E+14 0.000 37500.00 ![k118,k119] INDENYL + O <=> A1C2H2 + CO 1.000E+14 0.000 0.00 ![k118,k119] INDENYL + O <=> A1C2H3* + CO 1.000E+14 0.000 0.00 ![k118,k119] INDENYL + HO2 => A1C2H2 + CO + OH 1.000E+13 0.000 0.00 ![k118,k119] INDENYL + HO2 => A1C2H + CO + H2O 1.000E+13 0.000 0.00 ![k118,k119] INDENYL + HO2 => A1C2H3* + CO + OH 1.000E+13 0.000 0.00 ![k118,k119] !************************************************************************************************ !**************************** pbz (n-Propylbenzene, C9H12 = A1C3H7)****************************** !************************************************************************************************ pbz = C7H7 + C2H5 4.000E+15 0.000 34446.0 !(k*5) [k154], 661-1200K, [k129] pbz => A1C3H6 + H 4.480E+16 0.000 37406.80 !870-935K [k130] DUPLICATE pbz => A1C3H6 + H 2.770E+12 0.000 27062.80 !870-935K [k130] DUPLICATE pbz => A1C2H4 + CH3 4.480E+16 0.000 37406.80 !870-935K [k130] DUPLICATE pbz => A1C2H4 + CH3 2.770E+12 0.000 27062.80 !870-935K [k130] DUPLICATE pbz = A1- + nC3H7 1.580E+16 0.000 49074.00 !est:C3H8=nC3H7+H! [300-2500K] [k79] pbz + H = A1C3H6 + H2 1.330E+06 2.540 3403.00 !C3H8+H=nC3H7+H2 pbz + H = A1 + nC3H7 5.780E+13 0.000 4063.82 ![k4] [k56] Ref A1C2H5+H=A1+C2H5 pbz + O2 = A1C3H6 + HO2 3.980E+13 0.000 24000.00 !C3H8+O2=nC3H7+HO2**[300-2500K] [k90] pbz + CH3 = A1C3H6 + CH4 1.100E+15 0.000 12700.00 !C3H8+CH3=nC3H7+CH4 pbz + HO2 = A1C3H6 + H2O2 1.120E+13 0.000 9810.00 !C3H8+HO2=nC3H7+H2O2 pbz + OH = A1C3H6 + H2O 5.750E+08 1.400 430.00 !C3H8+OH=nC3H7+H2O pbz + O = A1C3H6 + OH 19000.000 2.680 2117.00 !C3H8+O=nC3H7+OH [300-2500K] [k90] ! --------------------------------- A1C3H6 (C9H11) --------------------------------------------------------- A1C3H6 = C7H7 + C2H4 1.260E+13 0.000 15000.00 !est:nC3H7=C2H4+CH3 [300-2500K] [k90] A1C3H6 = A1C2H3 + CH3 1.260E+13 0.000 15000.00 !est:nC3H7=C2H4+CH3 [300-2500K] [k90] A1C3H6 = A1C3H5 + H 3.000E+13 0.000 19095.0 ![k56] A1C3H6 = A1- + C3H6 7.080E+14 0.000 21890.80 !est:A1C2H4=A1+C2H4, [k154], [773-1020K] [k131] ! --------------------------------- A1C3H5 (C9H10) --------------------------------------------------------- A1C3H4 + H (+ M) = A1C3H5 (+ M) 2.000E+14 0.000 0.0 ![k56] LOW / 1.330E+60 -12.00 3000.0 / TROE / 0.02 1096.6 1096.6 6859.5 / AR/0.7/ H2/2.0/ H2O/6.0/ CO2/2.0/ CO/1.5/ CH4/2.0/ C2H6/3.0/ ! --------------------------------- A1C3H4 (C9H9 rad.) --------------------------------------------------------- A1C3H4 = INDENE + H 1.000E+13 0.000 16478.20 !900-1800K [k134] ! --------------------------------- A1C2H4 (C8H9) --------------------------------------------------------- A1C2H4 = A1C2H3 + H 3.160E+13 0.000 25499.20 !1250-1680K [k132] DUPLICATE A1C2H4 = A1C2H3 + H 7.080E+14 0.000 15155.20 !773-1020K [k131] DUPLICATE A1C2H4 = A1- + C2H4 7.080E+14 0.000 21890.80 !773-1020K [k131] !************************************************************************************************ !**************************** ebz (n-Ethylbenzene, C8H10 = A1C2H5)****************************** !************************************************************************************************ ebz = A1 + C2H4 1.150E+09 0.000 25979.40 ![k133] ebz = A1C2H3 + H2 5.010E+12 0.000 32154.80 ![k133] ebz = C7H7 + CH3 6.110E+96 -23.780 59376.90 ![k56] A1- + C2H5 (+ M) = ebz (+ M) 2.330E+14 -0.283 -95.9799 ![k56] A1-+CH3=A1CH3 (Klippenstein2007 ) LOW / 6.730E+83 -19.220 7527.64 / TROE / 0.5918 320.14 1858.22 5394.99/ A1C2H4 + H (+ M) = ebz (+ M) 7.220E+13 0.062 -22.1106 ![k56] A1CH2+H=A1CH3 (Klippenstein2007) LOW / 3.020E+136 -33.350 27919.60/ TROE / 2.545 2.156 453.23 4551.5/ ebz + H = A1C2H4 + H2 7.220E+08 1.500 3724.62 ![k56] Baulch2005 ebz + H = A1 + C2H5 5.780E+13 0.000 4063.82 ![k56] Baulch2005 ebz + OH = C6H5OH + C2H5 263.000 2.880 1618.99 ![k56] Ref A1CH3+OH=A1OH+CH3 ebz + OH = A1C2H4 + H2O 1.140E+06 2.120 437.186 ![k56] Ref C2H6+OH=C2H5+H2O ebz + O = A1C2H4 + OH 3.000E+07 1.920 2859.30 ![k56] C2H6+O=C2H5+OH !END ebz, pbz !************************************************************************************************ !************************************** TETRALIN (C10H12) *********************************** !************************************************************************************************ !----------------------- TETRALIN ------------------------------------------------------------- TETRALIN => A-C3H5 + C7H7 1.000E+14 0.000 38442.20 ! [k38] TETRALIN => C2H3 + A1C2H3 + H 2.000E+14 0.000 38442.20 ![k38] TETRALIN => A1- + C2H3 + C2H4 1.000E+13 0.000 38442.20 ![k38] TETRALIN => A1 + C2H2 + C2H4 2.500E+12 0.000 35175.90 ![k38] TETRALIN => A1C2H3 + C2H4 1.500E+13 0.000 35175.90 ![k38] TETRALIN + H => A1- + 2C2H4 8.000E+12 0.000 2512.56 ![k38] TETRALIN + H => C2H5 + A1C2H3 1.500E+12 0.000 2512.56 ![k38] TETRALIN + H => C7H7 + C3H6 2.000E+12 0.000 2512.56 ![k38] TETRALIN + H => C2H4 + A1C2H3 + H 1.000E+12 0.000 2512.56 ![k38] TETRALIN + OH => C7H8 + HCO + C2H4 3.000E+12 0.000 1005.03 ![k38] TETRALIN + O2 => RTETRALIN + HO2 2.726E+07 2.000 20463.60 ![k38] TETRALIN + H => RTETRALIN + H2 3.851E+07 2.000 1985.21 ![k38] TETRALIN + OH => RTETRALIN + H2O 6.390E+06 2.000 -1135.59 ![k38] TETRALIN + O => RTETRALIN + OH 2.165E+07 2.000 1296.25 ![k38] TETRALIN + HO2 => RTETRALIN + H2O2 862000.00 2.000 5973.73 ![k38] TETRALIN + HCO => RTETRALIN + CH2O 2.021E+06 2.000 6211.28 ![k38] TETRALIN + CH3 => RTETRALIN + CH4 624500.00 2.000 2447.88 ![k38] TETRALIN + C2H5 => RTETRALIN + C2H6 367700.00 2.000 3848.28 ![k38] !----------------------- RTETRALIN ------------------------------------------------------------- RTETRALIN => INDENE + CH3 1.500E+13 0.000 15326.60 ! 500-2500K [k147][k38] RTETRALIN => A2 + H2 + H 2.000E+13 0.000 15326.60 ![k38] RTETRALIN + O2 => 2CO + A1- + H2 + C2H4 2.500E+11 0.000 502.513 ![k38] RTETRALIN + HO2 => OH + CO + C2H4 + C7H7 1.000E+13 0.000 0.00 ![k38] H + A2 => 0.5RTETRALIN + 0.5A2- 5.000E+12 0.000 1256.28 ![k38] H + A3 => 0.6875A3- + 0.4375RTETRALIN 1.000E+13 0.000 1758.79 ![k38] !END Tetralin !************************************************************************************************ !************************************** DECALIN (C10H18 ) *********************************** !************************************************************************************************ !----------------------- DECALIN ------------------------------------------------------------- !to do check decomp reactions DECALIN => 2A-C3H5 + 2C2H4 2.000E+16 0.000 41708.50 ! [k38] DECALIN => 2C5H9 2.000E+16 0.000 41708.50 ![k38] DECALIN => cyC6H10 + 2C2H4 2.000E+16 0.000 40703.50 ![k38] !TM21072023 DECALIN => C5H8+C5H8+H+H 1.000E+17 0.000 39196.00 !Oelshlaeger2009 DECALIN + H => RDECALIN + H2 4.813E+07 2.000 1985.21 ![k38] DECALIN + OH => RDECALIN + H2O 7.988E+06 2.000 -1135.59 ![k38] DECALIN + O => RDECALIN + OH 2.707E+07 2.000 1296.25 ![k38] DECALIN + HCO => RDECALIN + CH2O 2.526E+06 2.000 6211.28 ![k38] DECALIN + CH3 => RDECALIN + CH4 780600.00 2.000 2447.88 ![k38] DECALIN + C2H5 => RDECALIN + C2H6 459700.00 2.000 3848.28 ![k38] DECALIN + HO2 => RDECALIN + H2O2 1.600E+13 0.000 7970.85 ![k38] DECALIN + O2 => RDECALIN + HO2 5.000E+14 0.000 22460.80 ![k38] !----------------------- RDECALIN ------------------------------------------------------------- RDECALIN => A-C3H5 + C2H4 + C5H8 7.500E+12 0.000 30000.00 ! [k38] RDECALIN => nC4H7 + cyC6H10 4.000E+12 0.000 15075.40 ![k38] RDECALIN => pC4H9 + cyC6H8 3.000E+12 0.000 15075.40 ![k38] RDECALIN => CH3 + C4H6 + C5H8 6.000E+12 0.000 15075.40 ![k38] RDECALIN => H + 0.666667DECALIN + 0.333333TETRALIN 5.000E+13 0.000 19598.00 ![k38] RDECALIN => nC3H7 + C7H8 + H2 4.000E+12 0.000 15075.40 ![k38] RDECALIN => CH3 + INDENE + 3H2 1.000E+11 0.000 15075.40 !*1.000E+12 [k38] RDECALIN => C2H5 + ebz + H2 2.000E+12 0.000 15075.40 ![k38] RDECALIN => cyC6H11 + C4H6 1.500E+12 0.000 15075.40 ![k38] RDECALIN => nC3H7 + C2H4 + cyC5H6 2.500E+12 0.000 15075.40 ![k38] RDECALIN + O2 => 0.33333TETRALIN + 0.66667DECALIN + HO2 1.000E+11 0.000 4522.61 ![k38] !END Decalin !************************************************************************************************ !************************************** A2 (Aromatic 2-ring) ************************************ !************************************************************************************************ !************************************** P2 (Biphenyl C12H10) ********************************** !************************************************************************************************ !--------------------------- P2 (Biphenyl C12H10) ---------------------- INDENYL + C3H3 => P2 4.000E+11 0.000 7000.00 ![k118,k119] analogy A1-+C3H3 A1- + A1 = P2 + H 1.100E+23 -2.920 7450.00 ![k118,k119] INDENE + C3H3 => P2 + H 1.550E+14 0.000 25912.20 ![k118,k119] analogy A1+C3H3 => INDENE + H A1- + A1- = P2 2.000E+19 -2.050 1450.00 ![k118,k119] P2 = INDENE + C3H2 2.500E+14 0.000 55000.00 ![k118,k119] P2 = P2- + H 1.100E+19 -2.720 57300.00 ![k118,k119] P2 + H = P2- + H2 2.500E+14 0.000 8000.00 ![k118,k119] P2 + OH = P2- + H2O 1.600E+08 1.420 770.00 ![k118,k119] P2 + CH3 = P2- + CH4 2.000E+12 0.000 7530.00 ![k118,k119] A1+CH3 = A1-+CH4 !--------------------------- P2- (Biphenyl radical C12H9) ---------------------- P2- + O2 = A2 + HCO + CO 2.000E+12 0.000 3700.00 ![k118,k119] A1- + A1- = P2- + H 0.230E+00 4.620 14500.00 ![k118,k119] !************************************************************************************************ !************************************** Naphthalene (A2 = C10H8) ********************************** !************************************************************************************************ !---------------------- A2 (Naphthalene C10H8) -------------------------------- iC4H5 + A1 => A2 + H2 + H 1.000E+12 0.000 1503.48 ![k118,k119] C4H6 + A1- => A2 + H2 + H 5.000E+11 0.000 1503.48 ![k118,k119] cyC5H5 + cyC5H5 => A2 + 2H 3.000E+16 0.000 23625.00 ![k118,k119] DUPLICATE cyC5H5 + cyC5H5 => A2 + 2H 453000.00 1.830 18041.00 ![k118,k119] DUPLICATE A1- + iC4H3 = A2 3.180E+23 -3.200 2130.00 ![k118,k119] A1- + C4H4 = A2 + H 3.300E+33 -5.700 12750.00 ![k118,k119] C7H7 + C3H3 => A2 + 2H 4.000E+11 0.000 7000.00 ![k118,k119] analogy A1-+C3H3, A1C2H3* + C2H2 = A2 + H 1.600E+16 -1.330 3300.00 ![k118,k119] A1C2H2 + C2H2 = A2 + H 1.600E+16 -1.330 2700.00 ![k118,k119] INDENYL + CH3 = A2 + 2H 3.000E+18 0.000 36500.00 ![k118,k119] INDENE + CH2 => A2 + 2H 2.000E+13 0.000 4370.00 ![k118,k119] A1+CH2 INDENE + CH2(S) = A2 + 2H 4.000E+13 0.000 4370.00 ![k118,k119] A1+CH2 A2 + O = CH2CO + A1C2H 2.200E+13 0.000 2265.00 ![k118,k119] A2 + O => INDENYL + CO + H 3.600E+14 0.000 22093.00 ![k118,k119] A2 + O = A1C2H2 + HCCO 2.000E+13 0.000 21000.00 ![k118,k119] A2 + O = A1C2H3* + HCCO 2.000E+13 0.000 21000.00 ![k118,k119] A2 + O = A2- + OH 2.000E+13 0.000 7400.00 ![k118,k119] A2 + H = A2- + H2 2.500E+14 0.000 8000.00 ![k118,k119] A2 + OH = A2- + H2O 2.100E+13 0.000 2300.00 ![k118,k119] A2 + OH => A1C2H + CH2CO + H 1.300E+13 0.000 5300.00 ![k118,k119] A2 + CH3 = A2- + CH4 2.000E+12 0.000 7530.00 ![k118,k119] A1+CH3 = A1-+CH4 A2 + C2H = A2- + C2H2 5.000E+13 0.000 8000.00 ![k118,k119] A2 + C2H = A2C2H + H 5.000E+13 0.000 0.00 ![k118,k119] !--------------------------- A2- (Naphtyl radical C10H7) -------------------------------- A1C2H- + C2H2 = A2- 4.000E+13 0.000 5100.00 ![k118,k119] A2- + O2 => A1C2H + HCO + CO 2.000E+13 0.000 3700.00 ![k118,k119] A2- + O => INDENYL + CO 1.000E+14 0.000 0.00 ![k118,k119] A2- + H = A2 7.800E+13 0.000 0.00 ![k118,k119] A2- + HO2 => INDENYL + CO + OH 1.000E+13 0.000 0.00 ![k118,k119] A2- + C2H2 = A2C2H + H 1.300E+24 -3.060 11300.00 ![k118,k119] A1- + iC4H3 = A2- + H 2.000E-10 7.100 786.19 ![k118,k119] !------------------------------ A2C2H (Ethynylnaphthalene (C12H8 = C10H7-CCH)) --------------------------- A2C2H + H = A2C2H* + H2 2.500E+14 0.000 8000.00 ![k118,k119] A2+H A2C2H + OH = A2- + CH2CO 0.000218 4.500 -500.00 ![k118,k119] A2C2H + OH = A2C2H* + H2O 2.100E+13 0.000 2300.00 ![k118,k119] INDENYL + C3H3 => A2C2H + 2H 6.000E+11 0.000 0.00 ![k118,k119] !************************************************************************************************ !************************************** Methyl-Napthalene (C11H10 = A2CH3) ********************** !************************************************************************************************ !------------------------ A2CH3 (Methyl-naphthalene) ----------------------- A2 + CH2 = A2CH3 2.200E+13 0.000 4370.00 ![k118,k119] analogy A2+CH2=products A2 + CH2(S) = A2CH3 4.400E+13 0.000 4370.00 ![k118,k119] analogy A2+CH2=products A2CH3 = A2- + CH3 1.000E+16 0.000 48800.00 ![k118,k119] A2CH3 = A2CH2 + H 2.810E+15 0.000 44700.00 ![k118,k119] A2CH3 + O2 = A2CH2 + HO2 3.000E+14 0.000 20808.00 ![k118,k119] A2CH3 + O = A2CH2 + OH 1.200E+13 0.000 647.00 ![k118,k119] A2CH3 + H = A2CH2 + H2 39.80E+00 3.440 1560.00 ! k/10, [k118,k119] A2CH3 + H = A2 + CH3 1.200E+13 0.000 2550.00 ![k118,k119] A2CH3 + OH = A2CH2 + H2O 5.190E+08 1.000 440.00 ![k118,k119] A2CH3 + HO2 = A2CH2 + H2O2 4.000E+11 0.000 7000.00 ![k118,k119] A2CH3 + CH3 = A2CH2 + CH4 1.580E+12 0.000 5500.00 ![k118,k119] A2CH3 + C2H3 = A2CH2 + C2H4 8.100E+12 0.000 3750.00 ![k118,k119] [k148] A2CH3 + A2- = A2CH2 + A2 2.100E+12 0.000 2200.10 ![k118,k119] [k148] !------------------------ A2CHO () ----------------------- A2CH2 + O = A2CHO + H 1.650E+14 0.000 0.00 ![k118,k119] [k148] A2CH2 + O2 = A2CHO + H + O 6.300E+12 0.000 21498.50 ![k118,k119] [k148] A2CH2 + HO2 = A2CHO + OH + H 6.000E+13 0.000 0.00 ![k118,k119] [k148]/3 A2CH2 + OH => A2CHO + 2H 6.000E+13 0.000 0.00 ![k118,k119] [k148] !------------------------ A2CH2OH () ----------------------- !A2CH2 + OH = A2CH2OH 2.000E+13 0.000 0.00 ![k118,k119] [k148] !A2CH2OH + O2 = A2CHO + HO2 + H 3.000E+14 0.000 20674.50 ![k118,k119] [k148] !A2CH2OH + OH = A2CHO + H2O + H 5.200E+09 1.000 437.20 ![k118,k119] [k148] !A2CH2OH + H = A2CHO + H2 + H 1.260E+14 0.000 4200.50 ![k118,k119] [k148] !A2CH2OH + H = A2 + CH2OH 1.200E+13 0.000 2574.10 ![k118,k119] [k148] !------------------------ A2CO () ----------------------- A2CHO = A2CO + H 3.980E+15 0.000 41849.70 ![k118,k119] [k148] A2CHO + O2 = A2CO + HO2 6.030E+13 0.000 20328.70 ![k118,k119] [k148] A2CHO + HO2 = A2CO + H2O2 3.010E+12 0.000 6536.80 ![k118,k119] [k148] A2CHO + OH = A2CO + H2O 7.830E+12 0.000 0.00 ![k118,k119] [k148] A2CHO + H = A2CO + H2 9.200E+10 1.100 1637.20 ![k118,k119] [k148] A2CHO + H = A2 + HCO 1.200E+13 0.000 2574.10 ![k118,k119] [k148] A2CHO + O = A2CO + OH 6.000E+12 0.000 904.50 ![k118,k119] [k148] A2CHO + CH3 = A2CO + CH4 7.800E-08 6.100 983.65 ![k118,k119] [k148] A2CHO + A2CH2 = A2CO + A2CH3 2770.000 2.800 2886.50 ![k118,k119] [k148] A2CHO + A2- = A2CO + A2 7.010E+11 0.000 2200.50 ![k118,k119] [k148] A2CO = A2- + CO 3.980E+14 0.000 14698.90 ![k118,k119] [k148] !------------------------ A2O () ----------------------- A2 + O = A2O + H 2.230E+13 0.000 2765.35 ![k118,k119] [k148] A2 + O2 = A2- + HO2 6.030E+13 0.000 30000.00 ![k118,k119] [k148] A2- + HO2 = A2O + OH 5.030E+13 0.000 499.50 ![k118,k119] [k148] A2- + O2 = A2O + O 2.090E+12 0.000 3734.45 ![k118,k119] [k148] INDENYL + CO => A2O 9500.000 1.400 13278.00 ![k118,k119] [k148] A2O => INDENYL + CO 7.400E+11 0.000 26926.50 ![k118,k119] [k148] !------------------------ A2OH () ----------------------- A2O + H = A2OH 1.500E+14 0.000 0.00 ![k118,k119] [k148]/3 ign A2OH + OH = A2O + H2O 3.030E+13 0.000 0.00 ![k118,k119] [k148] A2OH + H = A2 + OH 2.230E+13 0.000 3963.90 ![k118,k119] [k148] A2OH + H = A2O + H2 1.150E+14 0.000 6199.80 ![k118,k119] [k148] A2OH + O = A2O + OH 1.260E+13 0.000 1449.50 ![k118,k119] [k148] !------------------------ A2CH2 (Methyl-naphthalene radical) ----------------------- A2CH2 + O = A2- + CH2O 1.650E+14 0.000 0.00! [k118,k119] A2CH2 + HO2 = A2- + CH2O + OH 1.000E+13 0.000 0.00 ![k118,k119] A2CH2 + CH2 = A2C2H + H2 + H 2.400E+14 0.000 0.00 ![k118,k119] analogy C7H7 + CH2 = A1C2H3 + H A2CH2 + C3H3 = A3 + 2H 4.000E+11 0.000 7000.00 ![k118,k119] !************************************************************************************************ !************************************** Acenapthylene (A2R5 = C12H8) **************************** !************************************************************************************************ !------------------------ A2R5 (Acenapthylene, C12H8) ----------------------- A1C2H- + C4H4 = A2R5 + H 1.600E+16 -1.330 3300.00 ![k118,k119] A1C2H3* + C4H2 = A2R5 + H 1.600E+16 -1.330 2700.00 ![k118,k119] analogy A1C2H3* + C2H2 = A2 + H A1C2H2 + C4H2 = A2R5 + H 1.600E+16 -1.330 2700.00 ![k118,k119] analogy A1C2H3* + C2H2 = A2 + H INDENYL + C3H3 => A2R5 + 2H 8.300E+13 0.000 4888.30 ![k118,k119] INDENE + C3H3 => A2R5 + H + H2 1.550E+14 0.000 25912.20 ![k118,k119] INDENYL + C3H3 = A2R5 + H2 9.500E+12 0.000 0.00 ![k118,k119] analogy A1- + C3H3 A2- + C2H2 = A2R5 + H 1.900E+31 -5.260 10500.00 ![k118,k119] A2C2H* + H = A2R5 5.000E+13 0.000 0.00 ![k118,k119] analogy A2- +H A2C2H + H = A2R5 + H 4.600E+37 -7.030 11550.00 ![k118,k119] A2R5- + H (+ M) = A2R5 (+ M) 1.000E+14 0.000 0.00 ![k118,k119] LOW / 6.600E+75 -16.300 3.50/ TROE / 1.0 0.1 585.0 6113.0/ AR/0.2/ O2/0.4/ H2O/6.5/ CO2/1.5/ CO/0.75/ CH4/3.0/ C2H6/3.0/ A2R5 = A1C2H + C4H2 2.000E+16 0.000 58000.00 ![k118,k119] A2R5 + O = A2R5- + OH 2.000E+13 0.000 7400.00 ![k118,k119] A2R5 + O => A2- + HCCO 2.000E+13 0.000 7400.00 ![k118,k119] A2R5 + H = A2R5- + H2 2.500E+14 0.000 8000.00 ![k118,k119] A2R5 + OH = A2R5- + H2O 1.600E+08 1.420 725.00 ![k118,k119] A2R5 + OH = A2- + CH2CO 1.000E+13 0.000 5000.00 ![k118,k119] A2R5 + CH3 = A2R5- + CH4 2.000E+12 0.000 7530.00 ![k118,k119] A2R5 + OH => A2 + HCCO 176.000 3.250 2795.20 ![k118,k119] !************************************************************************************************ !************************************** A3 (Aromatic 3-ring) ************************************ !************************************************************************************************ !************************************************************************************************ !************************************** Phenanthrene (A3 = C14H10) ********************************** !************************************************************************************************ !-------------------- A3 (C14H10 Phenanthrene) ----------------------------------------- A3- + H = A3 1.000E+14 0.000 0.00 ![k118,k119] A1C2H + A1- = A3 + H 1.100E+23 -2.920 8010.00 ![k118,k119] A1C2H- + A1 = A3 + H 1.100E+23 -2.920 8010.00 ![k118,k119] A2- + C4H4 = A3 + H 3.300E+33 -5.700 12750.00 ![k118,k119] P2- + C2H2 = A3 + H 4.640E+06 1.970 3630.00 ![k118,k119] A2R5 + C2H2 => A3 27651.500 2.450 14635.80 ![k118,k119] A2 + C4H2 => A3 27651.500 2.450 14635.80 ![k118,k119] INDENYL + cyC5H5 => A3 + 2H 3.000E+17 0.000 23625.00 ![k118,k119] analogy c5h5+c5h5 A3 + O = A2C2H + CH2CO 2.200E+13 0.000 2765.00 ![k118,k119] A3 + O = A3- + OH 2.000E+13 0.000 7400.00 ![k118,k119] analogy A1 + O= A1- + OH A3 + O => HCCO + P2- 2.000E+13 0.000 21000.00 ![k118,k119] analogy A2+O = A2- + OH A3 + H = A3- + H2 2.500E+14 0.000 8000.00 ![k118,k119] A3 + OH = A3- + H2O 1.700E+12 1.420 753.00 ![k118,k119] analogy A2R5 + OH = A2R5- + H2O A3 + OH => A2C2H + CH2CO + H 1.300E+13 0.000 5000.00 ![k118,k119] A3 + OH = CH2CO + P2- 4.000E+13 0.000 16000.00 ![k118,k119] A3 + CH3 = A3- + CH4 2.000E+12 0.000 7530.00 ![k118,k119] analogy A1+CH3 = A1-+CH4 !-------------------- A3- (C14H9 Phenantrene Radical) ----------------------------------------- A3- + O2 => CO + HCO + A2R5 2.000E+12 0.000 3700.00 ![k118,k119] A2- + C4H2 = A3- 3.300E+33 -5.700 12750.00 ![k118,k119] A2C2H* + C2H2 = A3- 1.100E+62 -14.560 16550.00 ![k118,k119] A2R5- + C2H2 = A3- 7.000E+37 -8.020 8200.00 ![k118,k119] analogy A1- + C2H2 = n-A1C2H2 !--------------------------A3CH3 (C15H12 Methyl-Phenantrene) -------------------- A3 + CH2 = A3CH3 2.200E+13 0.000 3596.00 ![k118,k119] A3 + CH2(S) = A3CH3 4.200E+13 0.000 3596.00 ![k118,k119] A3CH3 = A3CH2 + H 2.810E+15 0.000 44700.00 ![k118,k119] A3CH3 + O = A3CH2 + OH 1.200E+13 0.000 642.50 ![k118,k119] A3CH3 + H = A3CH2 + H2 1.200E+14 0.000 4200.00 ![k118,k119] A3CH3 + H = A3 + CH3 1.200E+13 0.000 2550.00 ![k118,k119] A3CH3 + OH = A3CH2 + H2O 1.260E+13 0.000 1275.00 ![k118,k119] A3CH3 + HO2 = A3CH2 + H2O2 4.000E+11 0.000 7000.00 ![k118,k119] A3CH3 + O2 = A3CH2 + HO2 3.000E+14 0.000 20808.00 ![k118,k119] A3CH3 + CH3 = A3CH2 + CH4 1.580E+12 0.000 5500.00 ![k118,k119] !--------------------------A3CH2 (C15H11 Methyl-Phenantrene radical) -------------------- A3CH2 + H = A3- + CH3 1.000E+16 0.000 48800.00 ![k118,k119] A3CH2 + O = A3- + CH2O 1.650E+14 0.000 0.00 ![k118,k119] A3CH2 + HO2 => A3- + CH2O + OH 8.000E+13 0.000 0.00 ![k118,k119] !--------------------------A3C2H (C16H10 Phenanthryl-acetylene) -------------------- A3 + C2H = A3C2H + H 5.000E+13 0.000 0.00 ![k118,k119] A3C2H + OH = A3- + CH2CO 0.000218 4.500 -500.00 ![k118,k119] A3- + C2H2 = A3C2H + H 1.200E+26 -3.440 15100.00 ![k118,k119] !--------------------------A3C2H* (C16H9 Phenanthryl-acetylene Radical) -------------------- A3C2H + H = A3C2H* + H2 303.000 3.300 2870.00 ![k118,k119] analogy A2C2H+ H !************************************************************************************************ !************************************** A4 (Aromatic 4-ring) ************************************ !************************************************************************************************ !************************************************************************************************ !************************************** Pyrene (A4 = C16H10) ********************************** !************************************************************************************************ !------------------------------------A4 (C16H10 Pyrene)---------------------------------- A3CH2 + CH2 = A4 + H2 + H 2.400E+14 0.000 0.00 ![k118,k119] analogy C7H7 + CH2 = A1C2H3 + H A4- + H = A4 1.000E+14 0.000 0.00 ![k118,k119] C4H2 + A2R5 => A4 500.000 2.231 -569.174 ![k118,k119] A1C2H + A1C2H- = A4 + H 1.100E+24 -2.920 8010.00 ![k118,k119] A1C2H2 + A1C2H => A4 + H2 + H 1.100E+24 -2.920 8010.00 ![k118,k119] analogy A1C2H + A1- = A3 + H A1C2H3* + A1C2H => A4 + H2 + H 1.100E+24 -2.920 8010.00 ![k118,k119] analogy A1C2H + A1- = A3 + H INDENYL + C7H7 => A4 + 2H2 4.300E+37 -6.300 22530.00 ![k118,k119] analogy 2c5h5= A2 + H2 2INDENYL => A4 + C2H2 + H2 4.300E+36 -6.300 22530.00 ![k118,k119] analogy 2c5h5= A2 + H2 A2 + A1- = A4 + H + H2 1.000E+11 0.000 2500.00 ![k118,k119] A2- + A1 = A4 + H + H2 1.000E+12 0.000 2500.00 ![k118,k119] A2- + A1- => A4 + H2 4.300E+37 -6.300 22530.00 ![k118,k119] analogy 2c5h5= A2 + H2 A2C2H* + C4H4 = A4 + H 3.300E+33 -5.700 12750.00 ![k118,k119] analogy A2- + C4H4 = A3 + H A2R5- + iC4H3 = A4 6.400E+23 -3.200 2130.00 ![k118,k119] analogy A1- + iC4H3 = A2 A3- + C2H2 = A4 + H 6.600E+24 -3.360 8900.00 ![k118,k119] A3C2H + H = A4 + H 9.000E+38 -7.390 10400.00 ![k118,k119] A1C2H2 + A1C2H- => A4 + 2H 3.000E+17 0.000 23625.00 ![k118,k119] analogy c5h5+c5h5 A1C2H3* + A1C2H- = A4 + 2H 6.000E+17 0.000 23625.00 ![k118,k119] analogy C5H5 + C5H5 = A2 + H + H A4 + O = A3- + HCCO 2.000E+13 0.000 21000.00 ![k118,k119] analogy A2+O = A1C2H2+HCCO A4 + H = A4- + H2 2.500E+14 0.000 8000.00 ![k118,k119] analogy A3 + H = A3- A4 + OH = A4- + H2O 1.700E+08 1.420 732.77 ![k118,k119] analogy A1 + OH = A1- A4 + OH = A3- + CH2CO 2.000E+13 0.000 21000.00 ![k118,k119] analogy A2+O = A1C2H2+HCCO A4 + CH3 = A4- + CH4 303.000 3.300 2870.00 ![k118,k119] analogy A3 + H = A3- !------------------------------------A4- (C16H9 Pyrene Radical)---------------------------------- A2 + C6H = A4- 7.000E+37 -8.020 8200.00 ![k118,k119] analogy A1- + C2H2 = n-A1C2H2 A2- + C6H2 = A4- 7.000E+37 -8.020 8200.00 ![k118,k119] analogy A1- + C2H2 = n-A1C2H2 A2R5- + C4H2 => A4- 7.000E+37 -8.020 8200.00 ![k118,k119] analogy A1- + C2H2 = n-A1C2H2 A4- + O2 = 2CO + A3- 2.000E+12 0.000 3700.00 ![k118,k119] !------------------------------------ A4C2H (C18H10 Pyrenyl-acetylene)---------------------------------- A4- + C2H2 = A4C2H + H 1.200E+26 -3.440 15100.00 ![k118,k119] A4C2H + H = A4C2H* + H2 2.500E+14 0.000 8000.00 ![k118,k119] !------------------------------------ A4C2H* (C18H9 Pyrenyl-acetylene Radical)---------------------------------- A4C2H* + C2H2 = BAPYR*S 7.000E+37 -8.020 8200.00 ![k118,k119] analogy A1- + C2H2 = n-A1C2H2 A4C2H* + H = BGHIF 5.000E+13 0.000 0.00 ![k118,k119] analogy A2- +H !************************************************************************************************ !************************************** BGHIF (Benzo-(ghi)-Fluoranthene C18H10) ********************************** !************************************************************************************************ A4C2H + H = BGHIF + H 4.600E+37 -7.030 11550.00 ![k118,k119] as for A2R5 P2- + C6H2 = BGHIF + H 1.100E+24 -2.920 8010.00 ![k118,k119] A3C2H* + C2H2 = BGHIF + H 1.600E+16 -1.330 3300.00 ![k118,k119] analogy A1C2H3* + C2H2 = A2 + H A2R5 + C6H2 => BGHIF 241.296 2.23132 -569.174 ![k118,k119] A1C2H- + A2 => BGHIF + H2 + H 2.100E+25 -2.920 8010.00 ![k118,k119] analogy A1C2H- + A1 = A3 + H A1C2H + A2- => BGHIF + H2 + H 2.100E+25 -2.920 8010.00 ![k118,k119] analogy A1C2H- + A1 = A3 + H 2INDENYL => BGHIF + 2H2 8.300E+38 -6.300 22530.00 ![k118,k119] analogy C5H5 + C5H5 = A2 + H2 A2 + C8H2 => BGHIF 241.296 2.23132 -569.174 ![k118,k119] analogy 2c4h4=A1c2h3 A2R5- + A1 => BGHIF + H2 + H 1.100E+25 -2.920 8010.00 ![k118,k119] analogy A1C2H- + A1 = A3 + H BGHIF + O = HCCO + A4- 2.000E+13 0.000 7400.00 ![k118,k119] analogy BGHIF + OH = CH2CO + A4- 1.300E+13 0.000 5300.00 ![k118,k119] analogy A2R5- + A1- => BGHIF + 2H 6.000E+17 0.000 23625.00 ![k118,k119] analogy C5H5 + C5H5 = A2 + H + H !************************************************************************************************ !************************************** C18H12 (Benz(a]Phenanthrene = Chrysene) ********************************** !************************************************************************************************ A3- + C4H4 = C18H12 + H 3.300E+33 -5.700 12750.00 ![k118,k119] analogy A2- + C4H4 = A3 + H INDENE + INDENYL => C18H12 + H2 + H 1.100E+24 -2.920 8010.00 ![k118,k119] analogy A1C2H- + A1 = A3 + H A2C2H + A1- = C18H12 + H 1.100E+24 -2.920 8010.00 ![k118,k119] analogy A1C2H- + A1 = A3 + H A2C2H* + A1 = C18H12 + H 1.100E+24 -2.920 8010.00 ![k118,k119] analogy A1C2H- + A1 = A3 + H 2INDENYL => C18H12 + 2H 6.000E+17 0.000 23625.00 ![k118,k119] analogy C5H5 + C5H5 = A2 + H + H C18H12 + O = C18H11 + OH 2.000E+13 0.000 7400.00 ![k118,k119] C18H12 + H = C18H11 + H2 303.000 3.300 2870.00 ![k118,k119] C18H12 + OH = C18H11 + H2O 1.700E+08 1.420 732.77 ![k118,k119] !------------------------C18H11 (Benz(a]Phenanthrene radical = Chrysene Radical) -------------- C18H11 + O2 => HCO + CO + A4 2.000E+13 0.000 3700.00 ![k118,k119] C18H11 + H = BGHIF + H2 1.000E+14 0.000 0.00 ![k118,k119] C18H11 + C2H => BAPYR 5.240E+14 -0.500 350.00 ![k118,k119] analogy A1- + C2H = A1C2H C18H11 + C2H2 = BAPYR + H 2.100E+24 -3.360 8900.00 ![k118,k119] analogy A3- + C2H2 = A4 + H !************************************************************************************************ !************************************** A5 (Aromatic 5-ring) ************************************ !************************************************************************************************ !************************************************************************************************ !************************************** BAPYR (Benzo(a)Pyrene C20H12) ********************************** !************************************************************************************************ A3C2H* + C4H4 = BAPYR + H 3.300E+33 -5.700 12750.00 ![k118,k119] analogy A2- + C4H4 = A3 + H A4- + C4H4 = BAPYR + H 3.300E+33 -5.700 12750.00 ![k118,k119] analogy A2- + C4H4 = A3 + H P2 + A1C2H- => BAPYR + H2 + H 1.100E+24 -2.920 8010.00 ![k118,k119] analogy A1C2H- + A1 = A3 + H P2- + A1C2H3* => BAPYR + 2H2 8.300E+38 -6.300 22530.00 ![k118,k119] analogy C5H5 + C5H5 = A2 + H2 P2- + A1C2H2 => BAPYR + 2H2 8.300E+38 -6.300 22530.00 ![k118,k119] analogy C5H5 + C5H5 = A2 + H2 A2R5- + A1C2H- = BAPYR 8.300E+38 -6.300 22530.00 ![k118,k119] analogy C5H5 + C5H5 = A2 + H2 A2R5 + A1C2H- = BAPYR + H 2.100E+25 -2.920 8010.00 ![k118,k119] analogy A1C2H- + A1 = A3 + H A2R5- + A1C2H = BAPYR + H 2.100E+25 -2.920 8010.00 ![k118,k119] analogy A1C2H- + A1 = A3 + H BAPYR + O = HCCO + C18H11 2.000E+13 0.000 21000.00 ![k118,k119] analogy A1 + O= A1- + OH BAPYR + OH = CH2CO + C18H11 1.300E+13 0.000 5300.00 ![k118,k119] A2C2H* + A1C2H2 = BAPYR + 2H 6.000E+17 0.000 23625.00 ![k118,k119] analogy C5H5 + C5H5 = A2 + H + H A2C2H* + A1C2H3* = BAPYR + 2H 6.000E+17 0.000 23625.00 ![k118,k119] analogy C5H5 + C5H5 = A2 + H + H P2- + A1C2H- => BAPYR + 2H 6.000E+17 0.000 23625.00 ![k118,k119] analogy C5H5 + C5H5 = A2 + H + H !----------------------- BAPYR*S (Benzo(a)Pyrenyl C20H11) --------------------------- BAPYR*S + H = BAPYR 1.000E+14 0.000 0.00 ![k118,k119] BAPYR*S + O2 => HCO + CO + BGHIF 2.000E+13 0.000 3700.00 ![k118,k119] !************************************************************************************************ !************************************** Poly-acetylenes C2nH2 *********************************** !************************************************************************************************ !----------------------- C3H2 (propargylene) --------------------------- 2C3H2=C6H2 + H2 7.000E+11 0.000 0.00 ![k56] !----------------------- C4H2 (1,3-Butadiyne / biacetylene / diacetylene, also in C4 species) --------------------------- C4H+H(+M)=C4H2(+M) 1.000E+17 -1.0 0.0 !same as C6H2 LOW / 3.750E+33 -4.8 954.774 / TROE / 0.6464 132.0 1315.0 5566.0 / C4H2+OH=C4H+H2O 9.150E+09 1.03 10928.2 ![k58] !----------------------- C6H2 (polyynes, Triacetylene or Hexatriyne) --------------------------- C4H2+C2H=C6H2+H 2.300E+13 0.280 -37.00 ![k118,k119] C2H2+C4H=C6H2+H 7.800E+13 0.0 0.0 !Dias2014, [k58] C4H+C2H=C6H2 5.000E+13 0.0 0.0 !Dias2014, [k58] C6H+H(+M)=C6H2(+M) 1.000E+17 -1.0 0.0 !Dias2014, [k56] LOW / 3.750E+33 -4.8 954.774 / TROE / 0.6464 132.0 1315.0 5566.0 / C6H2+OH=C6H+H2O 9.150E+09 1.03 10928.2 !as C4H2 !----------------------- C8H2 (polyynes, Octatetrayn) --------------------------- C6H2+C2H=C8H2+H 7.800E+13 0.0 0.0 ![k58] C4H2+C4H = C8H2+H 6.400E+13 0.0 0.0 ![k56] C2H2+C6H=C8H2+H 6.400E+13 0.0 0.0 ![k56] C4H2+C4H2=>C8H2+2H 1.510E+14 0.0 28140.2 ![k58] C4H2+C4H2=>C8H2+H2 1.510E+13 0.0 21457.7 ![k58] C8H2+M=C8H+H+M 5.000E+16 0.00 40300.0 ![1700-3400K] [k57] C8H2+OH=C8H+H2O 9.150E+09 1.03 10928.2 !as C4H2 !----------------------- C10H2 (polyynes, Decapentayne) --------------------------- C8H2+C2H=C10H2+H 6.400E+13 0.000 0.00 ![k56] C6H2+C4H=C10H2+H 6.400E+13 0.000 0.00 ![k56] C4H2+C6H=C10H2+H 6.400E+13 0.000 0.00 ![k56] C2H2+C8H=>C10H2+H 6.400E+13 0.000 0.00 ![k56] C8H+C2H=C10H2 5.000E+13 0.000 0.00 ![k56] C6H+C4H=C10H2 5.000E+13 0.000 0.00 ![k56] !END Aromatics !**************************************************************************************** !*************************** iC10H22 (2,7 dimethyloctane) ******************************* !**************************************************************************************** iC10H22 = p-iC10H21 + H 5.748E+17 -0.360 50854.30 ! Primary, [k46] DUPLICATE iC10H22 = p-iC10H21 + H 1.919E+17 -0.360 50452.30 ! Primary, [k46] DUPLICATE iC10H22 = s-iC10H21 + H 3.299E+18 -0.721 49613.10 ! Sec, [k46] iC10H22 = t-iC10H21 + H 1.146E+19 -0.941 47954.80 ! ter, [k46] CH3 + iC9H19 = iC10H22 1.000E+13 0.000 0.00 iC3H7 + iC7H15 = iC10H22 8.000E+12 0.000 0.00 iC4H9 + iC6H13 = iC10H22 8.000E+12 0.000 0.00 iC5H11 + iC5H11 = iC10H22 8.000E+12 0.000 0.00 ! k data from following analogy, values Table 1, [k44] ! a-iC15H31 > 1°H from propane C3H8(d) > H:1.88E+05,2.75,6280., O:2.85E+05,2.50,3645., OH:1.78E+07,1.8, 1431., CH3:1.47E-01,3.87,6808. ! b-iC15H31 > 2°H from propane C3H8(b) > H:5.74E+05,2.49,4124., O:4.77E+04,2.71,2106., OH:9.00E+05,2.0,-1133., CH3:2.71E+04,2.26,7287. ! c-iC15H31 > 3°H from isobutane iC4H10(c) > H:6.02E+05,2.40,2583., O:3.83E+05,2.41, 893., OH:1.70E+06,1.9.-1451., CH3:8.96E+03,2.33,6147. ! d-iC15H31 > 1°H from n-butane nC4H10, Curran, iso-Octane, Version 3 ! > H:C4H10+H<=>PC4H9+H2 1.880E+05 2.750 6.280E+03, O:C4H10+O<=>PC4H9+OH 1.130E+14 0.000 7.850E+03 ! > OH:C4H10+OH<=>PC4H9+H2O 1.054E+10 0.970 1.586E+03, CH3:C4H10+CH3<=>PC4H9+CH4 9.040E-01 3.650 7.154E+03 iC10H22 + H = p-iC10H21 + H2 5.64E+05 2.75 3160.2 !3x-isomers [k44] iC10H22 + H = s-iC10H21 + H2 5.74E+05 2.49 2075.3 !4x-isomers [k44] iC10H22 + H = t-iC10H21 + H2 1.20E+06 2.40 1299.8 !2x-isomers [k44] iC10H22 + O = p-iC10H21 + OH 8.85E+05 2.50 1834.2 !3x-isomers [k44] iC10H22 + O = s-iC10H21 + OH 1.91E+05 2.71 1059.8 !4x-isomers [k44] iC10H22 + O = t-iC10H21 + OH 7.66E+05 2.41 449.4 !2x-isomers [k44] iC10H22 + OH = p-iC10H21 + H2O 5.34E+07 1.8 720.1 !3x-isomers [k44] iC10H22 + OH = s-iC10H21 + H2O 3.60E+06 2.0 -570.2 !4x-isomers [k44] iC10H22 + OH = t-iC10H21 + H2O 3.40E+06 1.9 -730.2 !2x-isomers [k44] iC10H22 + CH3 = p-iC10H21 + CH4 4.41E-01 3.87 3425.9 !3x-isomers [k44] iC10H22 + CH3 = s-iC10H21 + CH4 1.05E+05 2.26 3666.96 !4x-isomers [k44] iC10H22 + CH3 = t-iC10H21 + CH4 1.79E+04 2.33 3093.3 !2x-isomers [k44] !**************************************************************************************** !*************************** iC10H21 **************************************************** !**************************************************************************************** !Rate: [k54] p-> sigma*1.6E+13, 0.13, 14534(K), s-,t->sigma*1.38E+13, 0.17, 15054(K); !Sigma:Symmetry number of iC15H31, According to the k54 definition sigma with even C-number in main chain have sigma = 1 !----------------------- p-iC10H21 ------------------------------------------------------------- p-iC10H21 = iC9H18+CH3 1.60E+13 0.13 14534 ![k54] p-iC10H21 = s-iC10H20+H 1.60E+13 0.13 14534 ![k54] p-iC10H21 = C3H6 + iC7H15 1.60E+13 0.13 14534 ![k54] !----------------------- s-iC10H21 ------------------------------------------------------------- s-iC10H21 = s-iC10H20 + H 1.38E+13 0.17 15054 ![k54] s-iC10H21 = t-iC10H20 + H 1.38E+13 0.17 15054 ![k54] s-iC10H21 = iC9H18 + CH3 1.38E+13 0.17 15054 ![k54] s-iC10H21 = iC7H14 + iC3H7 1.38E+13 0.17 15054 ![k54] s-iC10H21 = iC6H12 + iC4H9 1.38E+13 0.17 15054 ![k54] s-iC10H21+O2 = t-iC10H20 + HO2 0.10E+12 0.00 2526 ![k55] s-iC10H21+O2 = s-iC10H20 + HO2 0.10E+12 0.00 2526 ![k55] !----------------------- t-iC10H21 ------------------------------------------------------------- t-iC10H21 = s-iC10H20 + H 1.38E+13 0.17 15054 ![k54] t-iC10H21 = t-iC10H20 + H 1.38E+13 0.17 15054 ![k54] t-iC10H21 = iC4H8 + iC6H13 1.38E+13 0.17 15054 ![k54] t-iC10H21+O2 = t-iC10H20 + HO2 0.10E+12 0.00 2526 ![k55] !----------------------- isomerization ------------------------------------------------------------- p-iC10H21 = s-iC10H21 8.51E+10 -0.354 5754.8 ![k39] for 5-methyl1-hexyl radical PLOG /0.1 3.43E+06 0.871 4447.0 / PLOG / 1 8.51E+10 -0.354 5754.8 / PLOG / 10 6.38E+11 -0.551 6191.1 / PLOG / 100 4.81E+09 0.123 5848.4 / PLOG / 1000 5.33E+06 1.024 5234.0 / p-iC10H21 = t-iC10H21 3.48E+10 -0.089 8659.9 ![k39] for 5-methyl1-hexyl radical PLOG / 0.1 1.20E+01 2.588 6004.4 / PLOG / 1 3.48E+10 -0.089 8659.9 / PLOG / 10 1.02E+14 -1.009 9869.6 / PLOG / 100 5.82E+11 -0.267 9616.0 / PLOG / 1000 2.56E+07 1.067 8730.9 / s-iC10H21 = t-iC10H21 7.18E13 -1.022 9856.1 ![k39] for 5-methyl1-hexyl radical PLOG / 0.1 2.04E+07 0.769 7796.4 / PLOG / 1 7.18E+13 -1.022 9856.1 / PLOG / 10 4.39E+14 -1.128 10502.2 / PLOG / 100 3.39E+10 0.180 9849.0 / PLOG / 1000 2.19E+05 1.765 8780.2 / !**************************************************************************************** !*************************** iC10H20 **************************************************** !**************************************************************************************** !----------------------- s-iC10H20 ------------------------------------------------------------- s-iC10H20 = s-iC10H19+H 1.60E+19 0.0 50000.0 s-iC10H20 = iC9H17 + CH3 1.00E+17 0.0 35000.0 s-iC10H20 = iC7H13 + iC3H7 2.50E+16 0.0 35000.0 ! [Curran2012] s-iC10H20 = iC6H11 + iC4H9 2.50E+16 0.0 35000.0 ! [Curran2012] !----------------------- t-iC10H20 ------------------------------------------------------------- t-iC10H20 = t-iC10H19 + H 1.60E+19 0.0 50000.0 t-iC10H20 = s-iC10H19 + H 1.60E+19 0.0 50000.0 t-iC10H20 = iC9H17 + CH3 1.00E+17 0.0 35000.0 t-iC10H20 = iC6H13 + iC4H7 2.50E+16 0.0 35000.0 ! [Curran2012] t-iC10H20 = iC7H13 + iC3H7 2.50E+16 0.0 35000.0 ! [Curran2012] t-iC10H20 = iC6H11 + iC4H9 2.50E+16 0.0 35000.0 ! [Curran2012] t-iC10H20 = iC5H11 + iC5H9 2.50E+16 0.0 35000.0 ! [Curran2012] !**************************************************************************************** !*************************** iC10H19 **************************************************** !**************************************************************************************** s-iC10H19 = iC6H11 + iC4H8 3.20E+13 0.00 2.24E+04 ![Curran2012] s-iC10H19 = iC5H10 + iC5H9 3.20E+13 0.00 2.24E+04 ![Curran2012] t-iC10H19 = iC6H12 + iC4H7 3.20E+13 0.00 2.24E+04 ![Curran2012] t-iC10H19 = iC6H11 + iC4H8 3.20E+13 0.00 2.24E+04 ![Curran2012] t-iC10H19 = iC5H10 + iC5H9 3.20E+13 0.00 2.24E+04 ![Curran2012] !**************************************************************************************** !*************************** iC9H19 **************************************************** !**************************************************************************************** iC9H19 = iC9H18 + H 2.00E+13 0.00 19000.0 ! iC9H19 = iC6H13 + C3H6 9.33E+12 0.498 13990.0 ![k31] for iC6H14 !**************************************************************************************** !*************************** iC9H18 **************************************************** !**************************************************************************************** iC9H18 = iC9H17+H 2.88E+19 0.0 50000.0 iC9H18 => nC8H15 + CH3 1.70E+17 0.0 35000.0 ![k44] iC9H18 = iC6H13+A-C3H5 5.00E+16 0.0 35000.0 ![k44] iC9H18 = C6H11+iC3H7 2.50E+16 0.0 35000.0 ![k44] iC9H18 = iC5H11+nC4H7 2.50E+16 0.0 35000.0 ![k44] iC9H18 = C5H9+iC4H9 2.50E+16 0.0 35000.0 ![k44] iC9H18 + H = iC9H17+H2 2.00E+12 0.00 1950.0 ![k44] iC9H18 + OH = iC9H17+H2O 2.00E+12 0.00 615.0 ![k44] iC9H18 + O = iC9H17+OH 2.00E+12 0.00 2000.0 ![k44] iC9H18 + CH3 = iC9H17+CH4 4.00E+11 0.00 3670.0 ![k44] !**************************************************************************************** !*************************** iC9H17 **************************************************** !**************************************************************************************** iC9H17 = iC6H12+A-C3H5 3.20E+13 0.00 2.24E+04 ![k44] iC9H17 = C6H10+iC3H7 3.20E+13 0.00 2.24E+04 ![k44] iC9H17 = iC5H10+nC4H7 3.20E+13 0.00 2.24E+04 ![k44] iC9H17 = C5H9+iC4H8 3.20E+13 0.00 2.24E+04 ![k44] iC9H17 = C5H8+iC4H9 3.20E+13 0.00 2.24E+04 ![k44] !END iC10 !**************************************************************************************** !*************************** iC11H24 (2-methyldecane) *********************************** !**************************************************************************************** iC11H24 = p-iC11H23 + H 5.748E+17 -0.360 50854.30 !Primary, [k46] DUPLICATE iC11H24 = p-iC11H23 + H 1.919E+17 -0.360 50452.30 !Primary, [k46] DUPLICATE iC11H24 = s-iC11H23 + H 3.299E+18 -0.721 49613.10 !Sec, [k46] iC11H24 = t-iC11H23 + H 1.146E+19 -0.941 47954.80 !ter, [k46] CH3 + sC10H21 = iC11H24 1.000E+13 0.000 0.00 ! CH3 + p-iC10H21 = iC11H24 1.000E+13 0.000 0.00 ! iC9H19 + C2H5 = iC11H24 8.000E+12 0.000 0.00 nC8H17 + iC3H7 = iC11H24 8.000E+12 0.000 0.00 p-iC8H17 + nC3H7 = iC11H24 8.000E+12 0.000 0.00 ! C7H15 + iC4H9 = iC11H24 8.000E+12 0.000 0.00 iC7H15 + pC4H9 = iC11H24 8.000E+12 0.000 0.00 iC6H13 + C5H11 = iC11H24 8.000E+12 0.000 0.00 C6H13 + iC5H11 = iC11H24 8.000E+12 0.000 0.00 ! k data from following analogy, values Table 1, [k44] ! a-iC11H24 > 1°H from propane C3H8(d) > H:1.88E+05,2.75,6280., O:2.85E+05,2.50,3645., OH:1.78E+07,1.8, 1431., CH3:1.47E-01,3.87,6808. ! b-iC11H24 > 2°H from propane C3H8(b) > H:5.74E+05,2.49,4124., O:4.77E+04,2.71,2106., OH:9.00E+05,2.0,-1133., CH3:2.71E+04,2.26,7287. ! c-iC11H24 > 3°H from isobutane iC4H10(c) > H:6.02E+05,2.40,2583., O:3.83E+05,2.41, 893., OH:1.70E+06,1.9.-1451., CH3:8.96E+03,2.33,6147. ! d-iC11H24 > 1°H from n-butane nC4H10, Curran, iso-Octane, Version 3 ! > H:C4H10+H<=>PC4H9+H2 1.880E+05 2.750 6.280E+03, O:C4H10+O<=>PC4H9+OH 1.130E+14 0.000 7.850E+03 ! > OH:C4H10+OH<=>PC4H9+H2O 1.054E+10 0.970 1.586E+03, CH3:C4H10+CH3<=>PC4H9+CH4 9.040E-01 3.650 7.154E+03 iC11H24 + H = p-iC11H23 + H2 5.64E+05 2.75 3160.2 !3x-isomers [k44] iC11H24 + H = s-iC11H23 + H2 4.02E+06 2.49 2075.3 !7x-isomers [k44] iC11H24 + H = t-iC11H23 + H2 6.02E+05 2.40 1299.8 !1x-isomers [k44] iC11H24 + O = p-iC11H23 + OH 8.85E+05 2.50 1834.2 !3x-isomers [k44] iC11H24 + O = s-iC11H23 + OH 3.34E+05 2.71 1059.8 !7x-isomers [k44] iC11H24 + O = t-iC11H23 + OH 3.83E+05 2.41 449.4 !1x-isomers [k44] iC11H24 + OH = p-iC11H23 + H2O 5.34E+07 1.8 720.1 !3x-isomers [k44] iC11H24 + OH = s-iC11H23 + H2O 6.30E+06 2.0 -570.2 !7x-isomers [k44] iC11H24 + OH = t-iC11H23 + H2O 1.70E+06 1.9 -730.2 !1x-isomers [k44] iC11H24 + CH3 = p-iC11H23 + CH4 4.41E-01 3.87 3425.9 !3x-isomers [k44] iC11H24 + CH3 = s-iC11H23 + CH4 1.90E+05 2.26 3666.96 !7x-isomers [k44] iC11H24 + CH3 = t-iC11H23 + CH4 8.96E+03 2.33 3093.3 !1x-isomers [k44] !**************************************************************************************** !*************************** iC11H23 **************************************************** !**************************************************************************************** !Rate: [k54] p-> sigma*1.6E+13, 0.13, 14534(K), s-,t->sigma*1.38E+13, 0.17, 15054(K); !Sigma:Symmetry number of iC15H31, According to the k54 definition sigma with even C-number in main chain have sigma = 1 !----------------------- p-iC11H23 ------------------------------------------------------------- p-iC11H23 = s-iC11H22 + H 1.60E+13 0.13 14534 ![k54] p-iC11H23 = t-iC11H22 + H 1.60E+13 0.13 14534 ![k54] p-iC11H23 = nC10H20 + CH3 1.60E+13 0.13 14534 ![k54] p-iC11H23 = C2H4 + iC9H19 1.60E+13 0.13 14534 ![k54] p-iC11H23 = nC8H17 + C3H6 1.60E+13 0.13 14534 ![k54] p-iC11H23 = C8H16 + iC3H7 1.60E+13 0.13 14534 ![k54] p-iC11H23 + O2 = p-iC11H22 +HO2 1.00E+11 0.00 2526 ![k55] !----------------------- s-iC11H23 ------------------------------------------------------------- s-iC11H23 = s-iC11H22 + H 1.38E+13 0.17 15054 ![k54] s-iC11H23 = t-iC11H22 + H 1.38E+13 0.17 15054 ![k54] s-iC11H23 = nC10H20 + CH3 1.38E+13 0.17 15054 ![k54] s-iC11H23 = p-iC8H17 + C3H6 1.38E+13 0.17 15054 ![k54] s-iC11H23 = iC9H18 + C2H5 1.38E+13 0.17 15054 ![k54] s-iC11H23 = iC8H16 + nC3H7 1.38E+13 0.17 15054 ![k54] s-iC11H23 = C8H16 + iC3H7 1.38E+13 0.17 15054 ![k54] s-iC11H23 = iC7H15 + C4H8-1 1.38E+13 0.17 15054 ![k54] s-iC11H23 = iC7H14 + pC4H9 1.38E+13 0.17 15054 ![k54] s-iC11H23 = C7H14 + iC4H9 1.38E+13 0.17 15054 ![k54] s-iC11H23 = C6H13 + iC5H10 1.38E+13 0.17 15054 ![k54] s-iC11H23 = iC6H13 + C5H10 1.38E+13 0.17 15054 ![k54] s-iC11H23 = C6H12 + iC5H11 1.38E+13 0.17 15054 ![k54] s-iC11H23 = iC6H12 + C5H11 1.38E+13 0.17 15054 ![k54] s-iC11H23 + O2 = p-iC11H22 +HO2 1.40E+11 0.00 2526 ![k55] s-iC11H23 + O2 = s-iC11H22 +HO2 1.40E+11 0.00 2526 ![k55] !----------------------- t-iC11H23 ------------------------------------------------------------- t-iC11H23 = p-iC11H22 + H 1.38E+13 0.17 15054 ![k54] t-iC11H23 = nC10H20 + CH3 1.60E+13 0.13 14534 ![k54] t-iC11H23 = iC9H19 + C2H4 1.38E+13 0.17 15054 ![k54] t-iC11H23 = nC8H17 + C3H6 1.38E+13 0.17 15054 ![k54] t-iC11H23 + O2 = t-iC11H22 +HO2 1.00E+11 0.00 2526 ![k55] !----------------------- isomerization ------------------------------------------------------------- p-iC11H23 = s-iC11H23 8.51E+10 -0.354 5754.8 ![k39] for 5-methyl1-hexyl radical PLOG /0.1 3.43E+06 0.871 4447.0 / PLOG / 1 8.51E+10 -0.354 5754.8 / PLOG / 10 6.38E+11 -0.551 6191.1 / PLOG / 100 4.81E+09 0.123 5848.4 / PLOG / 1000 5.33E+06 1.024 5234.0 / p-iC11H23 = t-iC11H23 3.48E+10 -0.089 8659.9 ![k39] for 5-methyl1-hexyl radical PLOG / 0.1 1.20E+01 2.588 6004.4 / PLOG / 1 3.48E+10 -0.089 8659.9 / PLOG / 10 1.02E+14 -1.009 9869.6 / PLOG / 100 5.82E+11 -0.267 9616.0 / PLOG / 1000 2.56E+07 1.067 8730.9 / s-iC11H23 = t-iC11H23 7.18E13 -1.022 9856.1 ![k39] for 5-methyl1-hexyl radical PLOG / 0.1 2.04E+07 0.769 7796.4 / PLOG / 1 7.18E+13 -1.022 9856.1 / PLOG / 10 4.39E+14 -1.128 10502.2 / PLOG / 100 3.39E+10 0.180 9849.0 / PLOG / 1000 2.19E+05 1.765 8780.2 / !**************************************************************************************** !*************************** iC11H22 **************************************************** !**************************************************************************************** !----------------------- p-iC11H22 ------------------------------------------------------------- p-iC11H22 = s-iC11H21 + H 8.00E+17 0.0 50000.0 ![Curran2012] p-iC11H22 = nC8H15 + iC3H7 2.50E+16 0.0 35000.0 ![Curran2012] p-iC11H22 = C7H13 + iC4H9 2.50E+16 0.0 35000.0 ![Curran2012] p-iC11H22 = iC7H15 + nC4H7 2.50E+16 0.0 35000.0 ![Curran2012] p-iC11H22 = iC6H13 + C5H9 2.50E+16 0.0 35000.0 ![Curran2012] !----------------------- s-iC11H22 ------------------------------------------------------------ s-iC11H22 = s-iC11H21 + H 8.00E+17 0.0 50000.0 ![Curran2012] s-iC11H22 = t-iC11H21 + H 8.00E+17 0.0 50000.0 ![Curran2012] s-iC11H22 = iC9H17 + C2H5 2.50E+16 0.0 35000.0 ![Curran2012] s-iC11H22 = nC8H15 + iC3H7 2.50E+16 0.0 35000.0 ![Curran2012] s-iC11H22 = C7H13 + iC4H9 2.50E+16 0.0 35000.0 ![Curran2012] s-iC11H22 = C6H11 + iC5H11 2.50E+16 0.0 35000.0 ![Curran2012] s-iC11H22 = iC6H13 + C5H9 2.50E+16 0.0 35000.0 ![Curran2012] !----------------------- t-iC11H22 ------------------------------------------------------------- t-iC11H22 = s-iC11H21 + H 8.00E+17 0.0 50000.0 ![Curran2012] t-iC11H22 = iC9H17 + C2H5 2.50E+16 0.0 35000.0 ![Curran2012] t-iC11H22 = iC8H15 + nC3H7 2.50E+16 0.0 35000.0 ![Curran2012] t-iC11H22 = iC7H13 + pC4H9 2.50E+16 0.0 35000.0 ![Curran2012] t-iC11H22 = C6H13 + iC5H9 2.50E+16 0.0 35000.0 ![Curran2012] t-iC11H22 = C7H15 + iC4H7 2.50E+16 0.0 35000.0 ![Curran2012] !**************************************************************************************** !*************************** iC11H21 **************************************************** !**************************************************************************************** s-iC11H21 = C6H11 + iC5H10 3.20E+13 0.00 2.84E+04 ![Curran2012] s-iC11H21 = iC4H8 + C7H13 3.20E+13 0.00 2.84E+04 ![Curran2012] t-iC11H21 = iC8H15 + C3H6 3.20E+13 0.00 2.84E+04 ![Curran2012] t-iC11H21 = C4H8-1 + iC7H13 3.20E+13 0.00 2.84E+04 ![Curran2012] !END iC11 !******************************************************************************* !*************************** FARNESANE (iC15H32) ********************************* !******************************************************************************* a-iC15H31 + H = iC15H32 4.00E+13 0.00 0.0 !4x-isomers b-iC15H31 + H = iC15H32 7.00E+13 0.00 0.0 !7x-isomers c-iC15H31 + H = iC15H32 3.00E+13 0.00 0.0 !3x-isomers d-iC15H31 + H = iC15H32 1.00E+13 0.00 0.0 !1x-isomers iC15H32 = b-iC13H27 + C2H5 2.00E+16 0.00 38450.0 ! analogy, DLR mech iC15H32 = d-iC12H25 + iC3H7 2.00E+16 0.00 38450.0 ! analogy, DLR mech iC15H32 = p-iC11H23 + sC4H9 3.50E+16 0.00 37770.0 ! analogy, DLR mech iC15H32 = p-iC11H23 + iC4H9 3.50E+16 0.00 37770.0 ! analogy, DLR mech iC15H32 = s-iC8H17 + iC7H15 6.00E+16 0.00 37300.0 !2x-, analogy, DLR mech !Species: iC15H32 ! k data from following analogy, values Table 1, [k44] ! a-iC15H31 > 1°H from propane C3H8(d) > H:1.88E+05,2.75,6280., O:2.85E+05,2.50,3645., OH:1.78E+07,1.8, 1431., CH3:1.47E-01,3.87,6808. ! b-iC15H31 > 2°H from propane C3H8(b) > H:5.74E+05,2.49,4124., O:4.77E+04,2.71,2106., OH:9.00E+05,2.0,-1133., CH3:2.71E+04,2.26,7287. ! c-iC15H31 > 3°H from isobutane iC4H10(c) > H:6.02E+05,2.40,2583., O:3.83E+05,2.41, 893., OH:1.70E+06,1.9.-1451., CH3:8.96E+03,2.33,6147. ! d-iC15H31 > 1°H from n-butane nC4H10, Curran, iso-Octane, Version 3 ! > H:C4H10+H<=>PC4H9+H2 1.880E+05 2.750 6.280E+03, O:C4H10+O<=>PC4H9+OH 1.130E+14 0.000 7.850E+03 ! > OH:C4H10+OH<=>PC4H9+H2O 1.054E+10 0.970 1.586E+03, CH3:C4H10+CH3<=>PC4H9+CH4 9.040E-01 3.650 7.154E+03 iC15H32 + H = a-iC15H31 + H2 7.52E+05 2.75 3160.2 !4x-isomers [k44] iC15H32 + H = b-iC15H31 + H2 4.02E+06 2.49 2075.3 !7x-isomers [k44] iC15H32 + H = c-iC15H31 + H2 1.81E+06 2.40 1299.8 !3x-isomers [k44] iC15H32 + H = d-iC15H31 + H2 1.88E+05 2.75 3160.2 !1x-isomers [k44] iC15H32 + O = a-iC15H31 + OH 1.14E+06 2.50 1834.2 !4x-isomers [k44] iC15H32 + O = b-iC15H31 + OH 3.34E+05 2.71 1059.8 !7x-isomers [k44] iC15H32 + O = c-iC15H31 + OH 1.15E+06 2.41 449.4 !3x-isomers [k44] iC15H32 + O = d-iC15H31 + OH 1.13E+14 0.00 3950.3 !1x-isomers [k44] iC15H32 + OH = a-iC15H31 + H2O 7.12E+07 1.8 720.1 !4x-isomers [k44] iC15H32 + OH = b-iC15H31 + H2O 6.30E+06 2.0 -570.2 !7x-isomers [k44] iC15H32 + OH = c-iC15H31 + H2O 5.10E+06 1.9 -730.2 !3x-isomers [k44] iC15H32 + OH = d-iC15H31 + H2O 1.05E+10 0.97 798.1 !1x-isomers [k44] iC15H32 + CH3 = a-iC15H31 + CH4 5.88E-01 3.87 3425.9 !4x-isomers [k44] iC15H32 + CH3 = b-iC15H31 + CH4 1.90E+05 2.26 3666.96 !7x-isomers [k44] iC15H32 + CH3 = c-iC15H31 + CH4 2.69E+04 2.33 3093.3 !3x-isomers [k44] iC15H32 + CH3 = d-iC15H31 + CH4 9.04E-01 3.65 3600.0 !1x-isomers [k44] !**************************************************************************************** !*************************** iC15H31 **************************************************** !**************************************************************************************** !Rate: [k54] p-> sigma*1.6E+13, 0.13, 14534(K), s-,t->sigma*1.38E+13, 0.17, 15054(K); !Sigma:Symmetry number of iC15H31, According to the k54 definition sigma with even C-number in main chain have sigma = 1 a-iC15H31 = iC15H30 + H 1.60E+13 0.13 14534 ![k54] a-iC15H31 = iC14H28 + CH3 3.20E+13 0.13 14534 ![k54] a-iC15H31 = iC9H18 + iC6H13 1.60E+13 0.13 14534 ![k54] d-iC9H18 a-iC15H31 = iC8H16 + iC7H15 1.60E+13 0.13 14534 ![k54] a-iC15H31 = C4H8-1 + p-iC11H23 1.60E+13 0.13 14534 ![k54] sC4H8 a-iC15H31 = C3H6 + d-iC12H25 3.20E+13 0.13 14534 ![k54] 2x d-iC15H31 = C2H4 + b-iC13H27 1.60E+13 0.13 14534 ![k54] b-iC15H31 = iC15H30 + H 1.38E+13 0.17 15054 ![k54] b-iC15H31 = iC14H28 + CH3 6.90E+13 0.17 15054 ![k54] 5x b-iC15H31 = p-iC11H22 + iC4H9 2.76E+13 0.17 15054 ![k54] 2x b-iC15H31 = iC9H18 + iC6H13 1.38E+13 0.17 15054 ![k54] b-iC15H31 = iC8H16 + iC7H15 1.38E+13 0.17 15054 ![k54] b-iC15H31 = iC7H14 + s-iC8H17 1.38E+13 0.17 15054 ![k54] b-iC15H31 = iC6H12 + iC9H19 2.76E+13 0.17 15054 ![k54] b-iC15H31 = iC5H10 + p-iC10H21 1.38E+13 0.17 15054 ![k54] b-iC15H31 = C4H8-1 + p-iC11H23 1.38E+13 0.17 15054 ![k54] c-iC15H31 = iC15H30 + H 1.38E+13 0.17 15054 ![k54] c-iC15H31 = iC14H28 + CH3 1.38E+13 0.17 15054 ![k54] c-iC15H31 = iC9H18 + iC6H13 1.38E+13 0.17 15054 ![k54] c-iC15H31 = iC5H10 + p-iC10H21 1.38E+13 0.17 15054 ![k54] c-iC15H31 = iC4H8 + p-iC11H23 1.38E+13 0.17 15054 ![k54] a-iC15H31=b-iC15H31 8.51E+10 -0.354 5754.8 ![k39] for 5-methyl1-hexyl radical PLOG /0.1 3.43E+06 0.871 4447.0 / PLOG / 1 8.51E+10 -0.354 5754.8 / PLOG / 10 6.38E+11 -0.551 6191.1 / PLOG / 100 4.81E+09 0.123 5848.4 / PLOG / 1000 5.33E+06 1.024 5234.0 / DUPLICATE a-iC15H31=b-iC15H31 3.48E+10 -0.089 8659.9 ![k39] for 5-methyl1-hexyl radical PLOG / 0.1 1.20E+01 2.588 6004.4 / PLOG / 1 3.48E+10 -0.089 8659.9 / PLOG / 10 1.02E+14 -1.009 9869.6 / PLOG / 100 5.82E+11 -0.267 9616.0 / PLOG / 1000 2.56E+07 1.067 8730.9 / DUPLICATE a-iC15H31=c-iC15H31 3.48E+10 -0.089 8659.9 ![k39] for 5-methyl1-hexyl radical PLOG / 0.1 1.20E+01 2.588 6004.4 / PLOG / 1 3.48E+10 -0.089 8659.9 / PLOG / 10 1.02E+14 -1.009 9869.6 / PLOG / 100 5.82E+11 -0.267 9616.0 / PLOG / 1000 2.56E+07 1.067 8730.9 / d-iC15H31 = a-iC15H31 2.08E+00 2.898 5526.9 ![k39] for 5-methyl1-hexyl radical PLOG / 0.1 8.75E-10 5.594 3087.8 / PLOG / 1 2.08E+00 2.898 5526.9 / PLOG / 10 3.64E+07 0.848 7559.9 / PLOG / 100 2.73E+09 0.374 8296.6 / PLOG / 1000 8.06E+06 1.171 7869.3 / b-iC15H31 = c-iC15H31 7.18E13 -1.022 9856.1 ![k39] PLOG / 0.1 2.04E+07 0.769 7796.4 / PLOG / 1 7.18E+13 -1.022 9856.1 / PLOG / 10 4.39E+14 -1.128 10502.2 / PLOG / 100 3.39E+10 0.180 9849.0 / PLOG / 1000 2.19E+05 1.765 8780.2 / d-iC15H31 = b-iC15H31 1.69E-01 3.250 5895.2 ![k39] PLOG / 0.1 7.45E-12 6.230 3218.1 / PLOG / 1 1.69E-01 3.250 5895.2 / PLOG / 10 2.66E+07 0.926 8178.8 / PLOG / 100 6.01E+09 0.316 9054.4 / PLOG / 1000 1.80E+07 1.115 8641.3 / d-iC15H31 = c-iC15H31 2.18E+04 1.594 3518.5 ![k39] PLOG / 0.1 9.29E-02 3.131 2088.4 / PLOG / 1 2.18E+04 1.594 3518.5 / PLOG / 10 1.16E+08 0.548 4599.4 / PLOG / 100 3.84E+08 0.442 4893.8 / PLOG / 1000 6.48E+06 0.995 4572.8 / !---------------- b-iC13H27 ----------------------------------------------------------- b-iC13H27 = p-iC10H21 + C3H6 1.38E+13 0.17 15054 !---------------- d-iC12H25 ----------------------------------------------------------- d-iC12H25 = p-iC10H21 + C2H4 1.6E+13 0.13 14534 !---------------- iC14H28 ----------------------------------------------------------- s-iC11H23+A-C3H5=iC14H28 1.000e+13 0.00 0.00 ! s-iC11H21+iC3H7=iC14H28 1.000e+13 0.00 0.00 ! p-iC10H21+iC4H7=iC14H28 1.000e+13 0.00 0.00 ! iC9H19+iC5H9=iC14H28 1.150e+13 0.00 0.00 ! iC9H17+iC5H11=iC14H28 1.150e+13 0.00 0.00 ! s-iC8H17+iC6H11=iC14H28 1.150e+13 0.00 0.00 ! iC6H13+iC8H15=iC14H28 2.150e+13 0.00 0.00 ! !---------------- iC15H30 ----------------------------------------------------------- d-iC12H25+A-C3H5=iC15H30 1.000e+13 0.00 0.00 ! p-iC11H23+iC4H7=iC15H30 1.000e+13 0.00 0.00 ! p-iC10H21+iC5H9=iC15H30 1.150e+13 0.00 0.00 ! iC9H19+iC6H11=iC15H30 1.150e+13 0.00 0.00 ! iC7H15+iC8H15=iC15H30 2.150e+13 0.00 0.00 ! !END iC15 !********************************************************** !*************Low Temperature Chemistry ********************* !********************************************************** !================================================================= ! DME LOW-T !================================================================= DME + CH3O2 <=> DME*-1 + CH3O2H 0.001268 4.640 5304.52 ![k142] DME*-1 + O2 <=> DME*-1OO 0.000 0.000 0.00 ![k142] PLOG/0.001 1.120E+18 -3.370 -2157.79/ PLOG/0.01 1.330E+21 -3.950 -1314.07/ PLOG/1.0 1.130E+28 -5.240 2054.27/ PLOG/2.0 3.910E+27 -5.000 2267.34/ PLOG/10.0 2.750E+24 -3.870 2155.78/ PLOG/20.0 2.970E+22 -3.230 1900.00/ PLOG/50.0 5.190E+19 -2.350 1461.31/ PLOG/100.0 5.430E+17 -1.730 1110.55/ DME*-1 + O2 <=> OH + 2CH2O 0.000 0.000 0.00 ! [k168] PLOG/1.0 3.500E+17 -1.450 2370.85/ PLOG/10.0 9.530E+10 0.420 1716.58/ PLOG/1.0E+06 1.590E-05 1.000 1473.37/ DME*-1OO <=> DME-1OOH-3* 0.000 0.000 0.00 ! [k142] PLOG/0.001 1.940E+29 -6.990 11279.40/ PLOG/0.01 4.070E+27 -6.160 10863.80/ PLOG/1.0 2.520E+25 -4.760 11402.50/ PLOG/2.0 5.970E+24 -4.480 11491.50/ PLOG/10.0 4.440E+21 -3.380 11249.20/ PLOG/20.0 4.520E+19 -2.740 10956.30/ PLOG/50.0 5.720E+16 -1.820 10466.80/ PLOG/100.0 3.700E+14 -1.130 10067.30/ DME*-1OO + DME*-1OO <=> O2 + CH3OCHO + CH3O + CH2OH 5.35523E+18 -3.51727 -350.765 !korg*6.35523E+19@1bar ![k169] k too strong for DME reactivity, not on CH3OCHO DME*-1OO <=> CH3OCHO + OH 155.000 3.309 17174.80 ![k166] DME-1OOH-3* + O2 <=> DME*-1OOH-3OO 0.000 0.000 0.00 ![k142] PLOG/0.001 9.420E+12 -1.680 -2511.56/ PLOG/0.01 8.160E+16 -2.500 -1383.42/ PLOG/1.0 1.060E+22 -3.300 1703.02/ PLOG/2.0 3.480E+20 -2.790 1573.37/ PLOG/10.0 2.860E+16 -1.480 941.206/ PLOG/20.0 8.550E+14 -1.010 659.296/ PLOG/50.0 2.680E+13 -0.540 365.327/ PLOG/100.0 4.870E+12 -0.320 215.075/ DME*-1OOH-3OO <=> DME-KET13 + OH 0.000 0.000 0.00 ![k142] PLOG/0.001 9.050E+23 -4.880 9449.75/ PLOG/0.01 6.840E+26 -5.320 11323.10/ PLOG/1.0 5.070E+16 -1.810 10640.70/ PLOG/2.0 2.660E+14 -1.110 10206.00/ PLOG/10.0 1.690E+10 0.180 9348.74/ PLOG/20.0 1.110E+09 0.540 9095.48/ PLOG/50.0 1.070E+08 0.840 8874.87/ PLOG/100.0 3.860E+07 0.980 8777.39/ DME-KET13 <=> CH2O + OCHO + OH 5.000E+16 0.000 21608.00 ![k159] [k170] DME-KET13 <=> HOCH2O + CO + OH 5.000E+16 0.000 21608.00 ![k159] [k170] DME-KET13 <=> HOCHO + HCO + OH 5.000E+16 0.000 21608.00 ![k159] [k170] DME-1OOH-3* <=> 2CH2O + OH 0.000 0.000 0.00 ![k142] PLOG/0.001 1.660E+23 -4.530 11177.40/ PLOG/0.01 5.300E+25 -4.930 12139.70/ PLOG/1.0 7.810E+22 -3.500 11636.20/ PLOG/2.0 4.980E+22 -3.350 11588.90/ PLOG/10.0 8.460E+22 -3.220 11838.70/ PLOG/20.0 9.090E+22 -3.140 12009.50/ PLOG/50.0 4.590E+22 -2.940 12192.00/ PLOG/100.0 1.400E+22 -2.720 12264.80/ !================================================================= ! OME1 LOW-T !================================================================= !for reduction lowT on secondary (OME1*-3OO) not very imp because the formation of CH3OCHO is more reactive OME1 + CH3O2 <=> OME1*-1 + CH3O2H 10.600 3.560 6377.49 ![k159], korg [k166] OME1 + CH3O2 <=> OME1*-3 + CH3O2H 181.000 3.160 5909.09 ![k159], org [k166] OME1*-1 + O2 <=> OME1*-1OO 5.430E+17 -1.730 1110.60 ![k159], [Burke2015] high P OME1*-3 + O2 <=> OME1*-3OO 1.629E+18 -1.730 1110.60 ![k159], k*3/[Burke2015] high P OME1*-1OO <=> OME1-1OOH-3* 5.370E+08 0.765 7362.34 ![k159], korg [k166] OME1*-1OO <=> OME1-1OOH-5* 6.700E+07 0.585 7098.11 ![k159], korg [k166] OME1*-3OO <=> OME1-3OOH-1* 925000.00 1.535 8662.34 ![k171] OME1-1OOH-3* + O2 <=> OME1-1OOH-3OO 1.629E+18 -1.730 1110.60 ![k159], k*3/Burke2015 high P OME1-1OOH-5* + O2 <=> OME1-1OOH-5OO 2.172E+18 -1.730 1110.60 ![k171] [k159] korg*4.072E+17 OME1-3OOH-1* + O2 <=> OME1-3OOH-1OO 5.430E+17 -1.730 1110.60 ![k159], Burke2015 high P OME1-1OOH-3OO <=> OME1-KET13 + OH 9.480E+07 1.090 9344.05 ![k159], korg [k166] OME1-1OOH-5OO <=> OME1-KET15 + OH 5.680E+11 -0.040 9235.95 ![k159], korg [k166] OME1-3OOH-1OO <=> OME1-KET31 + OH 2.640E+10 0.810 8611.41 ![k159], korg [k166] OME1-KET13 => CH3OCHO + OCHO + OH 1.000E+16 0.000 21105.50 ! [k159] !*k/2 OME1-KET13 => OCOCHO + CH3O + OH 1.000E+16 0.000 21105.50 ! [k159] !*k/2 OME1-KET15 => O*COCHO + CH2O + OH 1.000E+16 0.000 21105.50 ! [k159] !*k/2 OME1-KET31 => O*C(OCH3)O + CH2O + OH 1.000E+16 0.000 21105.50 ! [k159] !*k/2 OME1-1OOH-3* <=> OME1-CY4A + OH 4.605E+13 -0.340 7938.83 ![k159] OME1-1OOH-5* <=> OME1-CY6A + OH 6.275E+15 -1.450 7842.75 !k*4 [k166], [k171] OME1-3OOH-1* <=> OME1-CY4A + OH 3.654E+13 -0.280 9764.41 !k*3 [k166],[k171] OME1-1OOH-3* <=> CH3 + DME-KET13 9.280E+27 -4.652 11554.70 ! [k171] high P rate of [k159] !cyclic ethers -> products OME1-CY4A + OH => CH3OCO + CH2O + H2O 3.390E+06 2.070 -261.824 ![k159], korg[He2018] OME1-CY4A + OH => CH3OCHO + HCO + H2O 3.390E+06 2.070 -261.824 ![k159], korg[He2018] OME1-CY4A + HO2 => CH3OCO + CH2O + H2O2 1.330E+13 0.000 8291.46 ![k159], korg[He2018] OME1-CY4A + HO2 => CH3OCHO + HCO + H2O2 1.330E+13 0.000 8291.46 ![k159], korg[He2018] OME1-CY6A + OH => CH2O + CH2OCHO + H2O 3.390E+06 2.070 -261.824 ![k159], korg[He2018] OME1-CY6A + HO2 => CH2O + CH2OCHO + H2O2 1.330E+13 0.000 8291.46 ![k159], korg[He2018] !END OME1 !================================================================= ! OME2 LOW-T !================================================================= OME2 + CH3O2 <=> OME2*-1 + CH3O2H 10.600 3.560 6377.49 ! analogy OME1 OME2 + CH3O2 <=> OME2*-3 + CH3O2H 181.000 3.160 5909.09 ! analogy OME1 OME2*-1 + O2 <=> OME2*-1OO 5.430E+17 -1.730 1110.60 ! analogy OME1 OME2*-3 + O2 <=> OME2*-3OO 1.629E+18 -1.730 1110.60 ! analogy OME1 OME2*-1OO <=> OME2-1OOH-3* 5.370E+08 0.765 7362.34 ! analogy OME1 OME2*-1OO <=> OME2-1OOH-5* 6.700E+07 0.585 5590.57 ! analogy OME1 OME2*-3OO <=> OME2-3OOH-1* 925000.00 1.535 8662.34 ! analogy OME1 OME2*-3OO <=> OME2-3OOH-5* 5.370E+08 0.765 7362.34 ! analogy OME1 OME2*-3OO <=> OME2-3OOH-7* 3.867E+07 0.585 7098.11 ! analogy OME1 OME2-1OOH-3* + O2 <=> OME2-1OOH-3OO 2.172E+18 -1.730 1110.60 ! analogy OME1 OME2-1OOH-5* + O2 <=> OME2-1OOH-5OO 2.172E+18 -1.730 1110.60 ! analogy OME1 OME2-3OOH-1* + O2 <=> OME2-3OOH-1OO 2.172E+18 -1.730 1110.60 ! analogy OME1 OME2-3OOH-5* + O2 <=> OME2-3OOH-5OO 4.072E+17 -1.730 1110.60 ! analogy OME1 OME2-3OOH-7* + O2 <=> OME2-3OOH-7OO 2.172E+18 -1.730 1110.60 ! analogy OME1 OME2-1OOH-3OO <=> OME2-KET13 + OH 3.680E+08 1.090 9344.05 ! analogy OME1 OME2-1OOH-5OO <=> OME2-KET15 + OH 5.680E+11 -0.040 9235.95 ! analogy OME1 OME2-3OOH-1OO <=> OME2-KET31 + OH 1.025E+11 0.810 8611.41 ! analogy OME1 OME2-3OOH-5OO <=> OME2-KET35 + OH 1.025E+11 0.810 8611.41 ! analogy OME1 OME2-3OOH-7OO <=> OME2-KET37 + OH 5.680E+11 -0.040 7728.41 ! analogy OME1 OME2-KET13 => COCOCHO + OCHO + OH 6.000E+16 0.000 21105.50 ! [k171] k*6 analogy OME1 OME2-KET13 => OCOCHO + COCO* + OH 6.000E+16 0.000 21105.50 ! [k171] k*6 analogy OME1 OME2-KET15 => CH3OCHO + O*COCHO + OH 6.000E+16 0.000 21105.50 ! [k171] k*6 analogy OME1 OME2-KET15 => CH3O + OCHO + CH2OCHO + OH 6.000E+16 0.000 21105.50 ! [k171] k*6 analogy OME1 OME2-KET31 => COCO* + CO2 + CH2O + OH 6.000E+16 0.000 21105.50 ! [k171] k*6 analogy OME1 OME2-KET35 => CH3OCHO + O*C(OCH3)O + OH 6.000E+16 0.000 21105.50 ! [k171] k*6 analogy OME1 OME2-KET37 => CH2O + O*C(OCH3)O + CH2O + OH 6.000E+16 0.000 21105.50 ! [k171] k*6 analogy OME1 OME2-1OOH-3* <=> OME2-CY4A + OH 3.654E+13 -0.280 9764.41 ! analogy OME1 OME2-1OOH-5* <=> OME2-CY6A + OH 6.275E+15 -1.450 7842.75 ! analogy OME1 OME2-3OOH-1* <=> OME2-CY4A + OH 3.654E+13 -0.280 9764.41 ! analogy OME1 OME2-3OOH-5* <=> OME2-CY4B + OH 3.654E+13 -0.280 9764.41 ! analogy OME1 OME2-3OOH-7* <=> OME2-CY6A + OH 6.275E+15 -1.450 7842.75 ! analogy OME1 OME2-1OOH-5* <=> CH3 + OME1-KET15 9.280E+27 -4.652 11554.70 ! analogy OME1 OME2-3OOH-5* <=> CH3 + OME1-KET13 9.280E+27 -4.652 11554.70 ! analogy OME1 OME2-CY6A + OH <=> CH2OCHO + CH3OCHO + H2O 3.390E+06 2.070 -261.824 ! analogy OME1 OME2-CY6A + HO2 <=> CH2OCHO + CH3OCHO + H2O2 1.330E+13 0.000 8291.46 ! analogy OME1 OME2-CY4A + OH <=> DME*-1 + CO2 + CH2O + H2O 3.390E+06 2.070 -261.824 ! analogy OME1 OME2-CY4A + HO2 <=> DME*-1 + CO2 + CH2O + H2O2 1.330E+13 0.000 8291.46 ! analogy OME1 OME2-CY4B + OH <=> CH3OCO + CH3OCHO + H2O 3.390E+06 2.070 -261.824 ! analogy OME1 OME2-CY4B + HO2 <=> CH3OCO + CH3OCHO + H2O2 1.330E+13 0.000 8291.46 ! analogy OME1 !END OME2 !================================================================= ! OME3 LOW-T !================================================================= OME3 + CH3O2 <=> OME3*-1 + CH3O2H 10.600 3.560 6377.49 ! analogy OME1 OME3 + CH3O2 <=> OME3*-3 + CH3O2H 181.000 3.160 5909.09 ! analogy OME1 OME3 + CH3O2 <=> OME3*-5 + CH3O2H 181.000 3.160 5909.09 ! analogy OME1 OME3*-1 + O2 <=> OME3*-1OO 5.430E+17 -1.730 1110.60 ! analogy OME1 OME3*-3 + O2 <=> OME3*-3OO 1.629E+18 -1.730 1110.60 ! analogy OME1 OME3*-5 + O2 <=> OME3*-5OO 1.629E+18 -1.730 1110.60 ! analogy OME1 OME3*-1OO <=> OME3-1OOH-3* 5.370E+08 0.765 7362.34 ! analogy OME1 OME3*-1OO <=> OME3-1OOH-5* 6.700E+07 0.585 5590.57 ! analogy OME1 OME3*-3OO <=> OME3-3OOH-1* 925000.00 1.535 8662.34 ! analogy OME1 OME3*-3OO <=> OME3-3OOH-5* 5.370E+08 0.765 7362.34 ! analogy OME1 OME3*-3OO <=> OME3-3OOH-7* 6.700E+07 0.585 5590.57 ! analogy OME1 OME3*-5OO <=> OME3-5OOH-1* 7.735E+07 0.585 7098.11 ! analogy OME1 OME3*-5OO <=> OME3-5OOH-3* 1.074E+09 0.765 7362.34 ! analogy OME1 !ROOH + O2 -> O2ROOH OME3-1OOH-3* + O2 <=> OME3-1OOH-3OO 2.172E+18 -1.730 1110.60 ! analogy OME1 OME3-1OOH-5* + O2 <=> OME3-1OOH-5OO 2.172E+18 -1.730 1110.60 ! analogy OME1 OME3-3OOH-1* + O2 <=> OME3-3OOH-1OO 2.172E+18 -1.730 1110.60 ! analogy OME1 OME3-3OOH-5* + O2 <=> OME3-3OOH-5OO 4.072E+17 -1.730 1110.60 ! analogy OME1 OME3-3OOH-7* + O2 <=> OME3-3OOH-7OO 4.072E+17 -1.730 1110.60 ! analogy OME1 OME3-5OOH-1* + O2 <=> OME3-5OOH-1OO 2.172E+18 -1.730 1110.60 ! analogy OME1 OME3-5OOH-3* + O2 <=> OME3-5OOH-3OO 4.072E+17 -1.730 1110.60 ! analogy OME1 OME3-1OOH-5OO <=> OME3-KET15 + OH 5.680E+11 -0.040 9235.95 ! analogy OME1 OME3-3OOH-7OO <=> OME3-KET37 + OH 5.680E+11 -0.040 7728.41 ! analogy OME1 OME3-5OOH-1OO <=> OME3-KET51 + OH 5.680E+11 -0.040 7728.41 ! analogy OME1 OME3-1OOH-3OO <=> OME3-KET13 + OH 3.680E+08 1.090 9344.05 ! analogy OME1 OME3-3OOH-1OO <=> OME3-KET31 + OH 1.025E+11 0.810 8611.41 ! analogy OME1 OME3-3OOH-5OO <=> OME3-KET35 + OH 1.025E+11 0.810 8611.41 ! analogy OME1 OME3-5OOH-3OO <=> OME3-KET53 + OH 1.025E+11 0.810 8611.41 ! analogy OME1 OME3-KET13 => COCOCOCHO + OCHO + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME3-KET13 => OCOCHO + COCOCO* + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME3-KET15 => COCOCHO + O*COCHO + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME3-KET15 => COCO* + OCHO + CH2OCHO + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME3-KET31 => CO2 + COCOCO* + CH2O + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME3-KET35 => COCOCHO + O*C(OCH3)O + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME3-KET37 => O*C(OCH3)O + CH2O + CH3OCHO + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME3-KET51 => CH2O + COCO* + CO2 + CH2O + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME3-KET53 => CH3OCHO + COCO* + CO2 + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME3-1OOH-3* <=> OME3-CY4A + OH 3.654E+13 -0.280 9764.41 ! analogy OME1 OME3-1OOH-5* <=> OME3-CY6A + OH 6.275E+15 -1.450 7842.75 ! analogy OME1 OME3-3OOH-1* <=> OME3-CY4A + OH 3.654E+13 -0.280 9764.41 ! analogy OME1 OME3-3OOH-5* <=> OME3-CY4B + OH 3.654E+13 -0.280 9764.41 ! analogy OME1 OME3-3OOH-7* <=> OME3-CY6B + OH 6.275E+15 -1.450 7842.75 ! analogy OME1 OME3-5OOH-1* <=> OME3-CY6A + OH 6.275E+15 -1.450 7842.75 ! analogy OME1 OME3-5OOH-3* <=> OME3-CY4B + OH 3.654E+13 -0.280 9764.41 ! analogy OME1 OME3-3OOH-7* <=> CH3 + OME2-KET15 9.280E+27 -4.652 11554.70 ! analogy OME1 OME3-5OOH-3* <=> CH3 + OME2-KET13 9.280E+27 -4.652 11554.70 ! analogy OME1 OME3-CY6B + OH <=> CH3 + OCOCHO + CH3OCHO + H2O 3.390E+06 2.070 -261.824 ! analogy OME1 OME3-CY6B + HO2 <=> CH3 + OCOCHO + CH3OCHO + H2O2 1.330E+13 0.000 8291.46 ! analogy OME1 OME3-CY6A + OH <=> OCOCHO + DME*-1 + CH2O + H2O 3.390E+06 2.070 -261.824 ! analogy OME1 OME3-CY6A + HO2 <=> OCOCHO + DME*-1 + CH2O + H2O2 1.330E+13 0.000 8291.46 ! analogy OME1 OME3-CY4A + OH <=> COCOCO* + CO + CH2O + H2O 3.390E+06 2.070 -261.824 ! analogy OME1 OME3-CY4A + HO2 <=> COCOCO* + CO + CH2O + H2O2 1.330E+13 0.000 8291.46 ! analogy OME1 OME3-CY4B + OH <=> DME*-1 + CO2 + CH3OCHO + H2O 3.390E+06 2.070 -261.824 ! analogy OME1 OME3-CY4B + HO2 <=> DME*-1 + CO2 + CH3OCHO + H2O2 1.330E+13 0.000 8291.46 ! analogy OME1 !================================================================= ! OME4 LOW-T !================================================================= OME4 + CH3O2 <=> OME4*-1 + CH3O2H 10.600 3.560 6377.49 ! analogy OME1 OME4 + CH3O2 <=> OME4*-3 + CH3O2H 181.000 3.160 5909.09 ! analogy OME1 OME4 + CH3O2 <=> OME4*-5 + CH3O2H 181.000 3.160 5909.09 ! analogy OME1 OME4*-1 + O2 <=> OME4*-1OO 5.430E+17 -1.730 1110.60 ! analogy OME1 OME4*-3 + O2 <=> OME4*-3OO 1.629E+18 -1.730 1110.60 ! analogy OME1 OME4*-5 + O2 <=> OME4*-5OO 1.629E+18 -1.730 1110.60 ! analogy OME1 OME4*-1OO <=> OME4-1OOH-3* 5.370E+08 0.765 7362.34 ! analogy OME1 OME4*-1OO <=> OME4-1OOH-5* 6.700E+07 0.585 5590.57 ! analogy OME1 OME4*-3OO <=> OME4-3OOH-1* 925000.00 1.535 8662.34 ! analogy OME1 OME4*-3OO <=> OME4-3OOH-5* 5.370E+08 0.765 7362.34 ! analogy OME1 OME4*-3OO <=> OME4-3OOH-7* 6.700E+07 0.585 5590.57 ! analogy OME1 OME4*-5OO <=> OME4-5OOH-1* 7.735E+07 0.585 7098.11 ! analogy OME1 OME4*-5OO <=> OME4-5OOH-3* 1.074E+09 0.765 7362.34 ! analogy OME1 OME4*-5OO <=> OME4-5OOH-7* 5.370E+08 0.765 7362.34 ! analogy OME1 OME4*-5OO <=> OME4-5OOH-9* 6.700E+07 0.585 5590.57 ! analogy OME1 OME4-1OOH-3* + O2 <=> OME4-1OOH-3OO 4.072E+17 -1.730 1110.60 ! analogy OME1 OME4-1OOH-5* + O2 <=> OME4-1OOH-5OO 4.072E+17 -1.730 1110.60 ! analogy OME1 OME4-3OOH-1* + O2 <=> OME4-3OOH-1OO 2.172E+18 -1.730 1110.60 ! analogy OME1 OME4-3OOH-5* + O2 <=> OME4-3OOH-5OO 4.072E+17 -1.730 1110.60 ! analogy OME1 OME4-3OOH-7* + O2 <=> OME4-3OOH-7OO 4.072E+17 -1.730 1110.60 ! analogy OME1 OME4-5OOH-1* + O2 <=> OME4-5OOH-1OO 2.172E+18 -1.730 1110.60 ! analogy OME1 OME4-5OOH-3* + O2 <=> OME4-5OOH-3OO 4.072E+17 -1.730 1110.60 ! analogy OME1 OME4-5OOH-7* + O2 <=> OME4-5OOH-7OO 4.072E+17 -1.730 1110.60 ! analogy OME1 OME4-5OOH-9* + O2 <=> OME4-5OOH-9OO 4.072E+17 -1.730 1110.60 ! analogy OME1 OME4-1OOH-3OO <=> OME4-KET13 + OH 3.680E+08 1.090 9344.05 ! analogy OME1 OME4-1OOH-5OO <=> OME4-KET15 + OH 5.680E+11 -0.040 9235.95 ! analogy OME1 OME4-3OOH-1OO <=> OME4-KET31 + OH 1.025E+11 0.810 8611.41 ! analogy OME1 OME4-3OOH-5OO <=> OME4-KET35 + OH 1.025E+11 0.810 8611.41 ! analogy OME1 OME4-3OOH-7OO <=> OME4-KET37 + OH 5.680E+11 -0.040 7728.41 ! analogy OME1 OME4-5OOH-1OO <=> OME4-KET51 + OH 5.680E+11 -0.040 7728.41 ! analogy OME1 OME4-5OOH-3OO <=> OME4-KET53 + OH 1.025E+11 0.810 8611.41 ! analogy OME1 OME4-5OOH-7OO <=> OME4-KET57 + OH 1.025E+11 0.810 8611.41 ! analogy OME1 OME4-5OOH-9OO <=> OME4-KET59 + OH 5.680E+11 -0.040 7728.41 ! analogy OME1 OME4-KET13 => COCOCOCOCHO + OCHO + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME4-KET13 => OCOCHO + COCOCOCO* + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME4-KET15 => COCOCOCHO + O*COCHO + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME4-KET15 => COCOCO* + OCHO + CH2OCHO + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME4-KET31 => CH2O + CO2 + COCOCO* + CH2O + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME4-KET35 => COCOCOCHO + O*C(OCH3)O + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME4-KET37 => O*C(OCH3)O + CH2O + COCOCHO + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME4-KET51 => CO2 + COCOCOCO* + CH2O + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME4-KET53 => CO2 + COCOCO* + CH3OCHO + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME4-KET57 => COCO* + CO2 + COCOCHO + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME4-KET59 => CH2O + COCO* + CO2 + CH3OCHO + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME4-1OOH-3* <=> OME4-CY4A + OH 3.654E+13 -0.280 9764.41 ! analogy OME1 OME4-1OOH-5* <=> OME4-CY6A + OH 6.275E+15 -1.450 7842.75 ! analogy OME1 OME4-3OOH-1* <=> OME4-CY4A + OH 3.654E+13 -0.280 9764.41 ! analogy OME1 OME4-3OOH-5* <=> OME4-CY4B + OH 3.654E+13 -0.280 9764.41 ! analogy OME1 OME4-3OOH-7* <=> OME4-CY6B + OH 6.275E+15 -1.450 7842.75 ! analogy OME1 OME4-5OOH-1* <=> OME4-CY6A + OH 6.275E+15 -1.450 7842.75 ! analogy OME1 OME4-5OOH-3* <=> OME4-CY4B + OH 3.654E+13 -0.280 9764.41 ! analogy OME1 OME4-5OOH-7* <=> OME4-CY4C + OH 3.654E+13 -0.280 9764.41 ! analogy OME1 OME4-5OOH-9* <=> OME4-CY6B + OH 6.275E+15 -1.450 7842.75 ! analogy OME1 OME4-5OOH-3* <=> CH3 + OME3-KET13 9.280E+27 -4.652 11554.70 ! analogy OME1 OME4-5OOH-9* <=> CH3 + OME3-KET15 9.280E+27 -4.652 11554.70 ! analogy OME1 OME4-CY6B + OH <=> OCOCHO + DME*-1 + CH3OCHO + H2O 3.390E+06 2.070 -261.824 ! analogy OME1 OME4-CY6B + HO2 <=> OCOCHO + DME*-1 + CH3OCHO + H2O2 1.330E+13 0.000 8291.46 ! analogy OME1 OME4-CY6B + OH <=> CH3 + OCOCHO + COCOCHO + H2O 3.390E+06 2.070 -261.824 ! analogy OME1 OME4-CY6B + HO2 <=> CH3 + OCOCHO + COCOCHO + H2O2 1.330E+13 0.000 8291.46 ! analogy OME1 OME4-CY4B + OH <=> COCOCO* + CO + CH3OCHO + H2O 3.390E+06 2.070 -261.824 ! analogy OME1 OME4-CY4B + HO2 <=> COCOCO* + CO + CH3OCHO + H2O2 1.330E+13 0.000 8291.46 ! analogy OME1 OME4-CY4C + OH <=> DME*-1 + CO2 + COCOCHO + H2O 3.390E+06 2.070 -261.824 ! analogy OME1 OME4-CY4C + HO2 <=> DME*-1 + CO2 + COCOCHO + H2O2 1.330E+13 0.000 8291.46 ! analogy OME1 OME4-CY6A + OH <=> OCOCHO + OME1*-1 + CH2O + H2O 3.390E+06 2.070 -261.824 ! analogy OME1 OME4-CY6A + HO2 <=> OCOCHO + OME1*-1 + CH2O + H2O2 1.330E+13 0.000 8291.46 ! analogy OME1 OME4-CY4A + OH <=> COCOCOCO* + CO + CH2O + H2O 3.390E+06 2.070 -261.824 ! analogy OME1 OME4-CY4A + HO2 <=> COCOCOCO* + CO + CH2O + H2O2 1.330E+13 0.000 8291.46 ! analogy OME1 !================================================================= ! OME5 LOW-T !================================================================= OME5 + CH3O2 <=> OME5*-1 + CH3O2H 10.600 3.560 6377.49 ! analogy OME1 OME5 + CH3O2 <=> OME5*-3 + CH3O2H 181.000 3.160 5909.09 ! analogy OME1 OME5 + CH3O2 <=> OME5*-5 + CH3O2H 181.000 3.160 5909.09 ! analogy OME1 OME5 + CH3O2 <=> OME5*-7 + CH3O2H 181.000 3.160 5909.09 ! analogy OME1 OME5*-1 + O2 <=> OME5*-1OO 5.430E+17 -1.730 1110.60 ! analogy OME1 OME5*-3 + O2 <=> OME5*-3OO 1.629E+18 -1.730 1110.60 ! analogy OME1 OME5*-5 + O2 <=> OME5*-5OO 1.629E+18 -1.730 1110.60 ! analogy OME1 OME5*-7 + O2 <=> OME5*-7OO 1.629E+18 -1.730 1110.60 ! analogy OME1 OME5*-1OO <=> OME5-1OOH-3* 5.370E+08 0.765 7362.34 ! analogy OME1 OME5*-1OO <=> OME5-1OOH-5* 6.700E+07 0.585 5590.57 ! analogy OME1 OME5*-3OO <=> OME5-3OOH-1* 925000.00 1.535 8662.34 ! analogy OME1 OME5*-3OO <=> OME5-3OOH-5* 5.370E+08 0.765 7362.34 ! analogy OME1 OME5*-3OO <=> OME5-3OOH-7* 6.700E+07 0.585 5590.57 ! analogy OME1 OME5*-5OO <=> OME5-5OOH-1* 7.735E+07 0.585 7098.11 ! analogy OME1 OME5*-5OO <=> OME5-5OOH-3* 1.074E+09 0.765 7362.34 ! analogy OME1 OME5*-5OO <=> OME5-5OOH-7* 5.370E+08 0.765 7362.34 ! analogy OME1 OME5*-5OO <=> OME5-5OOH-9* 6.700E+07 0.585 5590.57 ! analogy OME1 OME5*-7OO <=> OME5-7OOH-3* 5.370E+08 0.765 7362.34 ! analogy OME1 OME5*-7OO <=> OME5-7OOH-5* 5.370E+08 0.765 7362.34 ! analogy OME1 OME5-1OOH-3* + O2 <=> OME5-1OOH-3OO 4.072E+17 -1.730 1110.60 ! analogy OME1 OME5-1OOH-5* + O2 <=> OME5-1OOH-5OO 4.072E+17 -1.730 1110.60 ! analogy OME1 OME5-3OOH-1* + O2 <=> OME5-3OOH-1OO 2.172E+18 -1.730 1110.60 ! analogy OME1 OME5-3OOH-5* + O2 <=> OME5-3OOH-5OO 4.072E+17 -1.730 1110.60 ! analogy OME1 OME5-3OOH-7* + O2 <=> OME5-3OOH-7OO 4.072E+17 -1.730 1110.60 ! analogy OME1 OME5-5OOH-1* + O2 <=> OME5-5OOH-1OO 2.172E+18 -1.730 1110.60 ! analogy OME1 OME5-5OOH-3* + O2 <=> OME5-5OOH-3OO 4.072E+17 -1.730 1110.60 ! analogy OME1 OME5-5OOH-7* + O2 <=> OME5-5OOH-7OO 4.072E+17 -1.730 1110.60 ! analogy OME1 OME5-5OOH-9* + O2 <=> OME5-5OOH-9OO 4.072E+17 -1.730 1110.60 ! analogy OME1 OME5-7OOH-3* + O2 <=> OME5-7OOH-3OO 4.072E+17 -1.730 1110.60 ! analogy OME1 OME5-7OOH-5* + O2 <=> OME5-7OOH-5OO 4.072E+17 -1.730 1110.60 ! analogy OME1 OME5-1OOH-3OO <=> OME5-KET13 + OH 3.680E+08 1.090 9344.05 ! analogy OME1 OME5-1OOH-5OO <=> OME5-KET15 + OH 5.680E+11 -0.040 9235.95 ! analogy OME1 OME5-3OOH-1OO <=> OME5-KET31 + OH 1.025E+11 0.810 8611.41 ! analogy OME1 OME5-3OOH-5OO <=> OME5-KET35 + OH 1.025E+11 0.810 8611.41 ! analogy OME1 OME5-3OOH-7OO <=> OME5-KET37 + OH 5.680E+11 -0.040 7728.41 ! analogy OME1 OME5-5OOH-1OO <=> OME5-KET51 + OH 5.680E+11 -0.040 7728.41 ! analogy OME1 OME5-5OOH-3OO <=> OME5-KET53 + OH 1.025E+11 0.810 8611.41 ! analogy OME1 OME5-5OOH-7OO <=> OME5-KET57 + OH 1.025E+11 0.810 8611.41 ! analogy OME1 OME5-5OOH-9OO <=> OME5-KET59 + OH 5.680E+11 -0.040 7728.41 ! analogy OME1 OME5-7OOH-3OO <=> OME5-KET73 + OH 1.025E+11 0.810 8611.41 ! analogy OME1 OME5-7OOH-5OO <=> OME5-KET75 + OH 1.025E+11 0.810 8611.41 ! analogy OME1 OME5-KET13 => COCOCOCOCOCHO + OCHO + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME5-KET13 => OCOCHO + COCOCOCOCO* + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME5-KET15 => COCOCOCOCHO + O*COCHO + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME5-KET15 => COCOCOCO* + OCHO + CH2OCHO + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME5-KET31 => CH2O + CO2 + COCOCOCO* + CH2O + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME5-KET35 => COCOCOCOCHO + O*C(OCH3)O + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME5-KET37 => O*C(OCH3)O + CH2O + COCOCOCHO + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME5-KET51 => CO2 + COCOCOCOCO* + CH2O + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME5-KET53 => CH2O + CO2 + COCOCO* + CH3OCHO + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME5-KET57 => COCO* + CO2 + COCOCOCHO + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME5-KET59 => CH2O + COCO* + CO2 + COCOCHO + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME5-KET73 => CO2 + COCOCOCO* + CH3OCHO + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME5-KET75 => CO2 + COCOCO* + COCOCHO + OH 6.000E+16 0.000 21105.50 ! analogy OME1 OME5-1OOH-3* <=> OME5-CY4A + OH 3.654E+13 -0.280 9764.41 ! analogy OME1 OME5-1OOH-5* <=> OME5-CY6A + OH 6.275E+15 -1.450 7842.75 ! analogy OME1 OME5-3OOH-1* <=> OME5-CY4A + OH 3.654E+13 -0.280 9764.41 ! analogy OME1 OME5-3OOH-5* <=> OME5-CY4B + OH 3.654E+13 -0.280 9764.41 ! analogy OME1 OME5-3OOH-7* <=> OME5-CY6B + OH 6.275E+15 -1.450 7842.75 ! analogy OME1 OME5-5OOH-1* <=> OME5-CY6A + OH 6.275E+15 -1.450 7842.75 ! analogy OME1 OME5-5OOH-3* <=> OME5-CY4B + OH 3.654E+13 -0.280 9764.41 ! analogy OME1 OME5-5OOH-7* <=> OME5-CY4C + OH 3.654E+13 -0.280 9764.41 ! analogy OME1 OME5-5OOH-9* <=> OME5-CY6C + OH 6.275E+15 -1.450 7842.75 ! analogy OME1 OME5-7OOH-3* <=> OME5-CY6B + OH 6.275E+15 -1.450 7842.75 ! analogy OME1 OME5-7OOH-5* <=> OME5-CY4C + OH 3.654E+13 -0.280 9764.41 ! analogy OME1 OME5-5OOH-3* <=> CH3 + OME4-KET13 9.280E+27 -4.652 11554.70 ! analogy OME1 OME5-7OOH-3* <=> CH3 + OME4-KET15 9.280E+27 -4.652 11554.70 ! analogy OME1 OME5-CY4A + OH <=> COCOCOCOCO* + CO + CH2O + H2O 3.390E+06 2.070 -261.824 ! analogy OME1 OME5-CY4A + HO2 <=> COCOCOCOCO* + CO + CH2O + H2O2 1.330E+13 0.000 8291.46 ! analogy OME1 OME5-CY4B + OH <=> COCOCOCO* + CO + CH3OCHO + H2O 3.390E+06 2.070 -261.824 ! analogy OME1 OME5-CY4B + HO2 <=> COCOCOCO* + CO + CH3OCHO + H2O2 1.330E+13 0.000 8291.46 ! analogy OME1 OME5-CY6A + OH <=> OCOCHO + OME2*-1 + CH2O + H2O 3.390E+06 2.070 -261.824 ! analogy OME1 OME5-CY6A + HO2 <=> OCOCHO + OME2*-1 + CH2O + H2O2 1.330E+13 0.000 8291.46 ! analogy OME1 OME5-CY6B + OH <=> OCOCHO + OME1*-1 + CH3OCHO + H2O 3.390E+06 2.070 -261.824 ! analogy OME1 OME5-CY6B + HO2 <=> OCOCHO + OME1*-1 + CH3OCHO + H2O2 1.330E+13 0.000 8291.46 ! analogy OME1 OME5-CY6B + OH <=> CH3 + OCOCHO + COCOCOCHO + H2O 3.390E+06 2.070 -261.824 ! analogy OME1 OME5-CY6B + HO2 <=> CH3 + OCOCHO + COCOCOCHO + H2O2 1.330E+13 0.000 8291.46 ! analogy OME1 OME5-CY4C + OH <=> COCOCHO + COCOCOC*O + H2O 3.390E+06 2.070 -261.824 ! analogy OME1 OME5-CY4C + HO2 <=> COCOCHO + COCOCOC*O + H2O2 1.330E+13 0.000 8291.46 ! analogy OME1 OME5-CY6C + OH <=> COCOCHO + COCOC*OCHO + H2O 3.390E+06 2.070 -261.824 ! analogy OME1 OME5-CY6C + HO2 <=> COCOCHO + COCOC*OCHO + H2O2 1.330E+13 0.000 8291.46 ! analogy OME1 !END OME LOW T !================================================================= ! cyclohexane cyC6H12 LOW-T !================================================================= ! ---------------------------------cyC6H11OO--------------------------------------------------------- cyC6H11 + O2 = cyC6H11OO 1.500E+18 -2.500 0.00 ![k117] cyC6H11OO = cyC6H10OOH 3.000E+11 0.000 12098.50 ![k117] cyC6H11OO = HO2 + cyC6H10 3.000E+12 0.000 15025.10 ![k117] cyC6H11OO + HO2 = cyC6H11OOH + O2 6000.000 2.500 7185.93 ![k117] 2cyC6H11OO => 2cyC6H11O + O2 1.400E+16 -1.600 934.673 ![k117] ! ---------------------------------cyC6H10OOH--------------------------------------------------------- cyC6H10 + HO2 = cyC6H10OOH 1.000E+12 0.000 6030.15 ![k117] cyC6H11 + O2 = cyC6H10OOH 6.950E+13 0.000 6070.35 ![k117] cyC6H10OOH => OH + CO + C5H10 2.450E+12 0.000 9075.38 ![k37] 09FER/ZAD cyC6H10OOH + O2 = cyOOC6H10OOH 4.000E+12 0.000 0.00 ![k37] ! ---------------------------------cyC6H11OOH--------------------------------------------------------- cyC6H11OOH => OH + cyC6H11O 1.260E+16 0.000 21356.80 ![k117] cyC6H11OOH + HO2 = H2O2 + cyC6H11OO 6000.000 2.500 7185.93 ![k117] ! ---------------------------------cyOOC6H10OOH--------------------------------------------------------- cyOOC6H10OOH = OH + cyOC6H9OOH 1.500E+16 0.000 21356.80 ![k117] cyOOC6H10OOH => OH + cyC6H9O + HO2 1.000E+15 0.000 20603.00 ![k117] ! ---------------------------------cyOC6H9OOH--------------------------------------------------------- cyOC6H9OOH => CH3CH2O + CH2HCO + CH2CO 1.000E+15 0.000 20603.00 ![k117] ! ---------------------------------cyC6H9O--------------------------------------------------------- cyC6H9O => 2C2H4 + HCCO 7.000E+12 0.000 11005.00 ![k117] cyC6H9O => C2H3 + C2H4 + CH2CO 7.000E+12 0.000 11005.00 ![k117] iC4H5 + CH3CHO = cyC6H9O 1.000E+11 0.000 5979.90 ![k117] C5H9 + CO = cyC6H9O 1.000E+11 0.000 5979.90 ![k117] cyC6H9O + HO2 = cyOC6H9OOH 1.000E+11 0.000 0.00 ![k117] ! ---------------------------------cyC6H11O--------------------------------------------------------- HO2 + cyC6H11 = cyC6H11O + OH 7.000E+12 0.000 -502.513 ![k117] cyC6H11O => CH2HCO + 2C2H4 2.000E+13 0.000 12914.60 ![k117] Dayma cyC6H11O => C2H3 + C2H4 + CH3CHO 2.000E+13 0.000 13919.60 ![k117] Dayma C5H9 + CH2O = cyC6H11O 1.000E+11 0.000 5979.90 ![k117] !END cyC6H12 LOW-T !================================================================= ! n-heptane LOW-T !================================================================= !*************n-heptane low T from Seidel2015.inp ********************* C7H15 + O2 => NC7-OO 7.540E+12 0.000 0.00 ![k36] NC7-OO => C7H15 + O2 1.357E+23 -2.360 18929.60 ![k36] NC7-OO <=> NC7-OOH 5.960E+12 0.000 14005.00 ![k187] NC7-OOH + O2 <=> NC7-OOH-OO 2.000E+12 0.000 0.00 ![k187] NC7-OOH <=> OH + CH3CHO + C5H10 2.000E+13 0.000 12804.00 ![k187] korg 5.000E+13, NC7-OOH <=> OH + HCO + C2H5 + C4H8-1 2.000E+13 0.000 12804.00 ![k187] korg 5.000E+13, to acc for different products NC7-OOH-OO <=> NC7-KET + OH 1.240E+12 0.000 9613.07 ![k187] korg1.240E+11 NC7-KET => OH + CO + C5H11 + CH2O 1.000E+16 0.000 21708.50 ![k187] NC7-KET => OH + CH3 + CH2CO + nC3H7 + HCO 5.000E+16 0.000 21708.50 ![k187] NC7-KET => OH + CH2CO + pC4H9 + CH2O 1.000E+16 0.000 21708.50 ![k187] NC7-KET => OH + pC4H9 + CO + CH3CHO 1.000E+16 0.000 21708.50 ![k187] NC7-KET => OH + C2H5 + CO + nC3H7 + HCO 1.000E+16 0.000 21708.50 ![k187] NC7-KET => OH + CH2CO + C2H5 + HCO + C2H5 1.000E+16 0.000 21708.50 ![k187] NC7-KET => OH + C2H4 + CH3CO + HCO + C2H5 1.000E+16 0.000 21708.50 ![k187] NC7-KET => OH + C2H4 + CH3 + CH2CO + CH3CHO 1.000E+16 0.000 21708.50 ![k187] NC7-KET => OH + C2H4 + C2H5 + CO + CH3CHO 1.000E+16 0.000 21708.50 ![k187] NC7-KET => OH + C2H4 + CH2CO + C2H5 + CH2O 1.000E+16 0.000 21708.50 ![k187] !END N-C7H16 LOW-T !================================================================= ! iso-octane LOW-T !================================================================= I-C8H18 + CH3O2 <=> s-iC8H17 + CH3O2H 10.165 3.580 7442.21 ![k36] DUP I-C8H18 + CH3O2 <=> s-iC8H17 + CH3O2H 136.600 3.120 6628.14 ![k36] DUP s-iC8H17 + O2 => IC8-OO 1.410E+13 0.000 0.00 ![k36] IC8-OO => s-iC8H17 + O2 3.620E+24 -2.560 18095.50 ![k36] IC8-OO <=> IC8-OOH 1.406E+10 0.000 11030.20 ![k36] IC8-OOH + O2 => IC8-OOH-O2 4.520E+12 0.000 0.00 ![k36] IC8-OOH => IC8-CY + OH 185.300 1.656 355.51 ![k36] IC8-OOH-O2 => IC8-KET + OH 1.250E+10 0.000 8768.84 ![k36] IC8-KET + OH => IC8-OOH-O2 1.731E+02 1.761 4.291E+04 ![k36] IC8-KET => CH3COCH3 + iC4H8+HCO + OH 1.000E+16 0.000 19598.00 ![k36] IC8-KET => CH3COCH3 + tC4H9+CO + OH 1.000E+16 0.000 19598.00 ![k36] IC8-KET => CH2O + C2H4+CO+tC4H9 + OH 1.000E+16 0.000 19598.00 ![k36] IC8-KET => iC3H7+HCO + T-C3H5+CO+H+H + OH 1.000E+16 0.000 19598.00 ![k36] IC8-KET => iC4H8+HCO+H + C2H3+CO+H+H + OH 1.000E+16 0.000 19598.00 ![k36] IC8-CY + OH => CH2O + iC7H13 + H2O 1.250E+12 0.000 0.00 ![k36] IC8-CY + OH => iC4H8 + iC3H7+CO + H2O 1.250E+12 0.000 0.00 ![k36] IC8-CY + OH => iC7H14 + HCO + H2O 1.250E+12 0.000 0.00 ![k36] IC8-CY + OH => C3H6 + tC4H9+CO + H2O 1.250E+12 0.000 0.00 ![k36] IC8-CY + OH => iC4H8 + I-C3H5CHO+H + H2O 1.250E+12 0.000 0.00 ![k36] !END low T iC8 !=================================== ! NOx Chemistry !=================================== !******************************************************************************* !*************************** NOx (Glarborg2018) *************************** !************** [k172] Glarborg et al., Prog. Energy Comb. Sci. 2018, 67, 31-68 ******* !*************************** added 01.06.2020 *************************** !******************************************************************************* !----------------- Thermal/Zeldovich NO, high Flame T -------------------------- !------------------------- NO -------------------------------------------------- N + NO <=> N2 + O 9.400E+12 0.140 0.00 N + O2 <=> NO + O 5.900E+09 1.000 3162.33 N + OH <=> NO + H 3.800E+13 -0.000 -0.00 !------------------------- NO2 ------------------------------------------------- NO + HO2 <=> NO2 + OH 2.100E+12 0.000 -250.27 NO + O (+ M) <=> NO2 (+ M) 1.300E+15 -0.750 -0.00 LOW/4.720E+24 -2.870 780.51/ TROE/0.75 1000.0 100000.0 1.0E+30/ NO2 + H <=> NO + OH 1.300E+14 -0.000 182.29 NO2 + O <=> NO + O2 1.100E+14 -0.520 0.00 2NO2 <=> 2NO + O2 4.500E+12 -0.000 13897.60 2NO2 <=> NO3 + NO 9.600E+09 0.730 10524.30 !------------------------- N2O route, high P ------------------------------------ !------------------------- N2O -------------------------------------------------- N2O (+ M) <=> N2 + O (+ M) 9.900E+10 -0.000 29156.40 O2/1.4/ H2O/12.0/ N2/1.7/ LOW/6.000E+14 -0.000 28926.30/ N2O + O <=> 2NO 9.200E+13 -0.000 13937.90 NH + NO <=> N2O + H 2.700E+15 -0.780 10.07 N2O + H <=> N2 + OH 6.400E+07 1.835 6793.97 N2O + O <=> N2 + O2 9.200E+13 -0.000 13937.90 N2O + OH <=> N2 + HO2 0.013 4.720 18410.00 N2O + OH <=> HNO + NO 0.00012 4.330 12629.20 N2O + NO <=> NO2 + N2 530000.00 2.230 23304.60 !------------------------- NO3 -------------------------------------------- NO2 + O (+ M) <=> NO3 (+ M) 3.500E+12 0.240 0.00 LOW/2.500E+20 -1.500 -0.00/ TROE/0.71 1.0E-30 1700.0 1.0E+30/ NO3 + H <=> NO2 + OH 6.000E+13 -0.000 -0.00 NO3 + O <=> NO2 + O2 1.000E+13 -0.000 -0.00 NO3 + OH <=> NO2 + HO2 1.400E+13 -0.000 -0.00 NO3 + HO2 <=> NO2 + O2 + OH 1.500E+12 -0.000 -0.00 NO3 + NO2 <=> NO + O2 + NO2 5.000E+10 -0.000 1480.45 !------------------------- HNO ---------------------------------------------- NO + H (+ M) <=> HNO (+ M) 1.500E+15 -0.410 -0.00 N2/1.6/ LOW/2.400E+14 0.206 -780.51/ TROE/0.82 1.0E-30 1.0E+30 1.0E+30/ HNO + H <=> NO + H2 6.600E+10 0.940 249.26 HNO + O <=> NO + OH 2.300E+13 -0.000 -0.00 HNO + OH <=> NO + H2O 1.200E+09 1.189 168.19 HNO + O2 <=> HO2 + NO 2.000E+13 -0.000 8056.89 HNO + HNO <=> N2O + H2O 9.000E+08 -0.000 1561.02 !------------------------- NH ------------------------------------------------ NH + H <=> N + H2 3.000E+13 -0.000 -0.00 NH + O <=> NO + H 9.200E+13 -0.000 -0.00 NH + OH <=> HNO + H 3.200E+14 -0.376 -23.16 NH + OH <=> N + H2O 1.600E+07 1.733 -290.05 NH + O2 <=> HNO + O 2.400E+13 -0.000 6974.25 NH + O2 <=> NO + OH 9.900E+10 -0.000 770.44 NH + NH <=> NH2 + N 0.570 3.880 172.22 NH + N <=> N2 + H 3.000E+13 -0.000 -0.00 NH + NO <=> N2 + OH 6.800E+14 -0.780 10.07 NH + NO2 <=> N2O + OH 4.100E+12 -0.000 -0.00 NH + NO2 <=> HNO + NO 5.900E+12 -0.000 -0.00 !------------------------- NH2 ------------------------------------------------ NH + H2 <=> NH2 + H 2.100E+13 -0.000 7763.32 NH2 + O <=> HNO + H 6.600E+14 -0.500 -0.00 NH2 + O <=> NH + OH 7.000E+12 -0.000 -0.00 DUPLICATE NH2 + O <=> NH + OH 0.860 4.010 842.45 DUPLICATE NH2 + OH <=> NH + H2O 3.300E+06 1.949 -109.27 NH2 + HO2 <=> NH3 + O2 17000.000 1.550 1020.71 NH2 + HO2 <=> HNO + H2O 1.600E+07 0.550 264.37 DUPLICATE NH2 + HO2 <=> HNO + H2O 5.700E+15 -1.120 356.01 DUPLICATE !TK NH2 + HO2 <=> HON + H2O 2.100E+07 0.640 408.38 NH2 + O2 <=> HNO + OH 0.029 3.764 9157.16 2NH2 <=> NH3 + NH 5.600 3.530 277.96 NH2 + NH <=> NH3 + N 9600.000 2.460 53.88 NH2 + N <=> N2 + 2H 7.000E+13 -0.000 -0.00 NH2 + HNO <=> NH3 + NO 590.000 2.950 -1746.83 NH2 + NO <=> N2 + H2O 2.600E+19 -2.369 438.09 NH2 + NO <=> NNH + OH 4.300E+10 0.294 -436.08 NH2 + NO2 <=> N2O + H2O 2.200E+11 0.110 -597.22 !------------------------- NH3 ------------------------------------------------ NH2 + H (+ M) <=> NH3 (+ M) 1.600E+14 -0.000 -0.00 LOW/3.600E+22 -1.760 -0.00/ TROE/0.5 1.0E-30 1.0E+30 1.0E+30/ NH3 + H <=> NH2 + H2 640000.000 2.390 5121.67 NH3 + O <=> NH2 + OH 9.400E+06 1.940 3252.97 NH3 + OH <=> NH2 + H2O 2.000E+06 2.040 285.01 NH3 + HO2 <=> NH2 + H2O2 3.000E+11 -0.000 11078.20 !------------------------- NNH Mechanism, flame fronts, high atom conc ------------------------------------------------ !------------------------- NNH ------------------------------------------------ NNH + O <=> NH + NO 5.200E+11 0.381 -205.95 NNH <=> N2 + H 1.000E+09 -0.000 -0.00 NNH + H <=> N2 + H2 1.000E+14 -0.000 -0.00 NNH + O <=> N2O + H 1.900E+14 -0.274 -11.08 NNH + O <=> N2 + OH 1.200E+13 0.145 -109.27 NNH + OH <=> N2 + H2O 5.000E+13 -0.000 -0.00 NNH + O2 <=> N2 + HO2 5.600E+14 -0.385 -6.55 NNH + NH <=> N2 + NH2 5.000E+13 -0.000 -0.00 NNH + NH2 <=> N2 + NH3 5.000E+13 -0.000 -0.00 NNH + NO <=> N2 + HNO 5.000E+13 -0.000 -0.00 !------------------------- H2NO ---------------------------------------------- NH2 + HO2 <=> H2NO + OH 2.500E+17 -1.280 587.15 NH2 + O2 <=> H2NO + O 2.600E+11 0.4872 14628.30 NH2 + NO2 <=> H2NO + NO 8.600E+11 0.110 -597.22 H2NO + M <=> HNO + H + M 2.800E+24 -2.830 32688.30 H2O/10.0/ H2NO + H <=> HNO + H2 3.000E+07 2.000 1007.11 H2NO + H <=> NH2 + OH 5.000E+13 -0.000 -0.00 H2NO + O <=> HNO + OH 3.000E+07 2.000 1007.11 H2NO + OH <=> HNO + H2O 1.000E+14 -0.000 -0.00 H2NO + HO2 <=> HNO + H2O2 29000.000 2.690 -805.69 H2NO + O2 <=> HNO + HO2 230.000 2.994 8308.67 H2NO + NH2 <=> HNO + NH3 3.000E+12 0.000 503.56 H2NO + NO <=> HNO + HNO 20000.000 2.000 6546.22 !------------------------- HNOH ---------------------------------------------- H2NO + M <=> HNOH + M 1.100E+29 -4.000 22156.50 H2O/10.0/ HNOH + M <=> HNO + H + M 2.000E+24 -2.840 29676.50 H2O/10.0/ HNOH + H <=> NH2 + OH 4.000E+13 -0.000 -0.00 HNOH + H <=> HNO + H2 4.800E+08 1.500 190.34 HNOH + O <=> HNO + OH 7.000E+13 -0.000 -0.00 DUPLICATE HNOH + O <=> HNO + OH 3.300E+08 1.500 -180.27 DUPLICATE HNOH + OH <=> HNO + H2O 2.400E+06 2.000 -600.24 HNOH + HO2 <=> HNO + H2O2 29000.000 2.690 -805.69 HNOH + O2 <=> HNO + HO2 3.000E+12 -0.000 12588.90 HNOH + NH2 <=> NH3 + HNO 1.800E+06 1.940 -580.10 !------------------------- HONO -------------------------------------------- NH + HONO <=> NH2 + NO2 1.000E+13 -0.000 -0.00 NH2 + HONO <=> NH3 + NO2 71.000 3.020 -2487.57 H2NO + NO2 <=> HONO + HNO 44000.000 2.640 2034.37 HNOH + NO2 <=> HONO + HNO 6.000E+11 -0.000 1007.11 NO + OH (+ M) <=> HONO (+ M) 1.100E+14 -0.300 -0.00 LOW/3.392E+23 -2.500 -0.00/ TROE/0.75 1.0E-30 1.0E+30 1.0E+30/ NO2 + H2 <=> HONO + H 18.000 3.510 13243.50 DUPLICATE NO2 + H2 <=> HONO + H 24.000 3.620 18027.30 DUPLICATE HONO + H <=> HNO + OH 5.600E+10 0.860 2517.78 HONO + H <=> NO + H2O 8.100E+06 1.890 1938.69 HONO + O <=> NO2 + OH 1.200E+13 -0.000 3001.19 HONO + OH <=> NO2 + H2O 1.700E+12 -0.000 -261.85 NO2 + HO2 <=> HONO + O2 1.900 3.320 1532.82 HONO + HONO <=> NO + NO2 + H2O 0.350 3.640 6113.17 HNO + NO2 <=> HONO + NO 44000.000 2.640 2034.37 !------------------------- HNO2 -------------------------------------------- HNO2 (+ M) <=> HONO (+ M) 2.500E+14 -0.000 16264.90 LOW/3.100E+18 -0.000 15862.00/ TROE/1.149 1.0E-30 3125.0 1.0E+30/ NO2 + HO2 <=> HNO2 + O2 19.000 3.260 2509.22 NO2 + H2 <=> HNO2 + H 240.000 3.150 15660.60 HNO2 + O <=> NO2 + OH 1.700E+08 1.500 1007.11 HNO2 + OH <=> NO2 + H2O 4.000E+13 -0.000 -0.00 HNO + HO2 <=> HNO2 + OH 2000.000 2.360 4521.93 !------------------------- NH2OH ---------------------------------------------- HNOH + HO2 <=> NH2OH + O2 29000.000 2.690 -805.69 NH2OH (+ M) <=> NH2 + OH (+ M) 1.400E+20 -1.310 32267.80 LOW/5.400E+37 -5.960 33629.00/ TROE/0.31 1.0E-30 1.0E+30 1.0E+30/ NH2OH + H <=> HNOH + H2 4.800E+08 1.500 3146.72 NH2OH + O <=> HNOH + OH 3.300E+08 1.500 1946.24 NH2OH + OH <=> HNOH + H2O 15000.00 2.610 -1781.08 NH2OH + NH2 <=> HNOH + NH3 0.110 4.000 -48.84 NH2OH + NH <=> HNOH + NH2 0.0029 4.400 787.56 NH2OH + HO2 <=> HNOH + H2O2 29000.000 2.690 4812.48 NH2OH + H <=> H2NO + H2 2.400E+08 1.500 2551.52 NH2OH + O <=> H2NO + OH 1.700E+08 1.500 1515.70 NH2OH + OH <=> H2NO + H2O 150000.00 2.280 -652.61 NH2OH + NH2 <=> H2NO + NH3 9.500 3.420 -510.10 NH2OH + NH <=> H2NO + NH2 0.0015 4.600 1220.62 NH2OH + HO2 <=> H2NO + H2O2 14000.000 2.690 3231.82 ! ************************************************************************ ! N2 amine subset * ! ************************************************************************ !------------------------- N2H2 -------------------------------------------- NH2 + NH2 <=> N2H2 + H2 1.700E+08 1.620 5933.40 NH2 + NH <=> N2H2 + H 4.300E+14 -0.272 -38.77 N2H2 + M <=> NNH + H + M 1.900E+27 -3.050 33288.60 H2O/7.0/ N2H2 + H <=> NNH + H2 1.100E+14 -0.000 1575.12 N2H2 + O <=> NNH + OH 3.300E+08 1.500 250.27 N2H2 + O <=> NH2 + NO 1.000E+13 -0.000 -0.00 N2H2 + OH <=> NNH + H2O 59.000 3.400 684.84 N2H2 + NH2 <=> NNH + NH3 0.088 4.050 810.72 N2H2 + NH <=> NNH + NH2 2.400E+06 2.000 -600.24 N2H2 + NO <=> N2O + NH2 4.000E+12 -0.000 6003.39 !------------------------- H2NN -------------------------------------------- NH2 + NH2 <=> H2NN + H2 72000.000 1.880 4432.30 HNOH + NH2 <=> H2NN + H2O 8.800E+16 -1.080 560.46 H2NN + H <=> N2H2 + H 7.000E+13 -0.000 -0.00 H2NN <=> N2H2 1.300E+14 -0.000 23632.40 H2NN <=> N2 + H2 2.500E+14 -0.000 26580.20 H2NN <=> NNH + H 3.400E+26 -4.830 23278.40 H2NN + H <=> NNH + H2 4.800E+08 1.500 -450.18 H2NN + O <=> NNH + OH 3.300E+08 1.500 -450.18 H2NN + OH <=> NNH + H2O 2.400E+06 2.000 -600.24 H2NN + HO2 <=> NNH + H2O2 29000.000 2.690 -805.69 H2NN + NH2 <=> NNH + NH3 1.800E+06 1.940 -580.10 H2NN + O <=> NH2 + NO 7.000E+13 -0.000 -0.00 H2NN + OH => NH2 + NO + H 2.000E+12 -0.000 -0.00 H2NN + HO2 => NH2 + NO + OH 9.000E+12 -0.000 -0.00 H2NN + O2 <=> NH2 + NO2 1.500E+12 -0.000 3001.70 !------------------------- N2H3 -------------------------------------------- HNOH + NH2 <=> N2H3 + OH 10.000 3.460 -235.16 N2H2 + H <=> N2H3 1.300E+14 -0.000 1949.26 N2H3 + H <=> N2H2 + H2 2.400E+08 1.500 -5.04 N2H3 + O <=> N2H2 + OH 1.700E+08 1.500 -325.30 N2H3 + OH <=> N2H2 + H2O 1.200E+06 2.000 -600.24 N2H3 + HO2 <=> N2H2 + H2O2 14000.000 2.690 -805.69 N2H3 + NH2 <=> N2H2 + NH3 920000.00 1.940 -580.10 N2H3 + NH <=> N2H2 + NH2 2.000E+13 -0.000 -0.00 N2H3 + O <=> NH2 + HNO 3.000E+13 -0.000 -0.00 N2H3 + O => NH2 + NO + H 3.000E+13 -0.000 -0.00 N2H3 + OH <=> NH3 + HNO 1.000E+12 -0.000 7553.34 N2H3 + OH <=> H2NN + H2O 3.000E+13 -0.000 -0.00 N2H3 + NH2 <=> H2NN + NH3 3.000E+13 -0.000 -0.00 !------------------------- N2H4 -------------------------------------------- N2H3 + HO2 <=> N2H4 + O2 920000.00 1.940 1070.56 NH2 + NH2 (+ M) <=> N2H4 (+ M) 5.600E+14 -0.414 33.23 LOW/1.600E+34 -5.490 1000.57/ TROE/0.31 1.0E-30 1.0E+30 1.0E+30/ N2H4 <=> H2NN + H2 1.400E+14 -0.000 37721.90 N2H4 + H <=> N2H3 + H2 7.000E+12 -0.000 1258.89 N2H4 + H <=> NH3 + NH2 23000.000 1.420 4130.16 N2H4 + O <=> N2H3 + OH 1.500E+11 0.000 -639.52 N2H4 + O <=> N2H2 + H2O 2.900E+11 -0.000 -639.52 N2H4 + OH <=> N2H3 + H2O 1.300E+13 0.000 -160.13 N2H4 + NH2 <=> N2H3 + NH3 0.760 4.000 2038.39 N2H4 + NO <=> N2H3 + HNO 60.000 3.160 15532.20 N2H4 + NO2 <=> N2H3 + HONO 82.000 3.130 4461.50 N2H4 + NO2 <=> N2H3 + HNO2 0.024 4.140 4001.25 ! ************************************************************************ ! HCN Cyanide subset * ! ************************************************************************ !------------------------- HCN -------------------------------------------- HCN + M <=> H + CN + M 3.400E+35 -5.130 66972.90 O2/1.5/ H2O/10.0/ N2/0.0/ HCN + N2 <=> H + CN + N2 3.600E+26 -2.600 62889.10 HCN + M <=> HNC + M 1.600E+26 -3.230 27645.20 H2O/7.0/ CO2/2.0/ AR/0.7/ CN + H2 <=> HCN + H 110000.000 2.600 960.78 HCN + O <=> NCO + H 14000.000 2.640 2507.71 HCN + O <=> NH + CO 3500.000 2.640 2507.71 HCN + O <=> CN + OH 4.200E+10 0.400 10406.00 HCN + OH <=> CN + H2O 3.900E+06 1.830 5186.62 HCN + OH <=> HOCN + H 59000.000 2.430 6294.45 HCN + OH <=> NH2 + CO 0.00078 4.000 2014.22 HCN + O2 <=> CN + HO2 3.000E+13 -0.000 37817.00 !TK HCN + CN <=> NCCN + H 1.500E+07 1.710 770.44 !------------------------- HNC -------------------------------------------- HNC + H <=> HCN + H 7.800E+13 -0.000 1812.80 HNC + O <=> NH + CO 4.600E+12 0.000 1107.82 HNC + OH <=> CN + H2O 300.000 3.160 5337.69 !------------------------- CN -------------------------------------------- CN + O <=> CO + N 1.900E+12 0.460 364.07 CN + OH <=> NCO + H 1.000E+15 -0.437 -0.00 CN + O2 <=> NCO + O 5.800E+12 -0.000 -209.98 CN + O2 <=> NO + CO 1.400E+12 0.000 -209.98 CN + NO <=> NCO + N 9.600E+13 -0.000 21199.70 CN + NO2 <=> NCO + NO 5.300E+15 -0.752 173.22 CN + NO2 <=> CO + N2O 4.900E+14 -0.752 173.22 CN + NO2 <=> N2 + CO2 3.700E+14 -0.752 173.22 CN + HNO <=> HCN + NO 1.800E+13 -0.000 -0.00 CN + HONO <=> HCN + NO2 1.200E+13 -0.000 -0.00 CN + NCO <=> NCN + CO 1.300E+13 0.000 -155.10 !------------------------- NCO -------------------------------------------- NCO + M <=> N + CO + M 2.200E+14 -0.000 27217.20 N2/1.5/ NCO + H <=> CO + NH 7.200E+13 0.000 503.56 NCO + O <=> NO + CO 2.000E+15 -0.500 -0.00 !TK NCO + OH <=> HON + CO 5.300E+12 -0.070 2581.23 NCO + OH <=> H + CO + NO 8.300E+12 -0.050 9085.15 NCO + HO2 <=> HNCO + O2 2.000E+13 -0.000 -0.00 NCO + O2 <=> NO + CO2 2.000E+12 -0.000 10071.10 NCO + NO <=> N2O + CO 4.000E+19 -2.190 877.70 NCO + NO <=> N2 + CO2 1.500E+21 -2.740 918.49 NCO + NO2 <=> CO + 2NO 2.500E+11 0.000 -356.01 NCO + NO2 <=> CO2 + N2O 3.000E+12 0.000 -356.01 NCO + HNO <=> HNCO + NO 1.800E+13 -0.000 -0.00 NCO + HONO <=> HNCO + NO2 3.600E+12 -0.000 -0.00 NCO + NH3 <=> HNCO + NH2 28000.000 2.480 493.48 NCO + N <=> N2 + CO 2.000E+13 -0.000 -0.00 NCO + NCO <=> 2CO + N2 1.800E+13 -0.000 -0.00 !------------------------- HNCO -------------------------------------------- HCN + OH <=> HNCO + H 0.002 4.000 503.56 HNC + OH <=> HNCO + H 3.600E+12 -0.000 -241.20 CN + HNCO <=> HCN + NCO 3.200E+13 -0.000 4869.38 CN + HNCO <=> HNCN + CO 7.700E+13 -0.000 4748.53 HNCO + M <=> CO + NH + M 1.100E+16 -0.000 43305.80 N2/1.5/ HNCO + H <=> NH2 + CO 36000.000 2.490 1180.84 HNCO + H <=> NCO + H2 9.000E+07 1.660 6999.42 HNCO + O <=> NCO + OH 2.200E+06 2.110 5755.64 HNCO + O <=> NH + CO2 9.600E+07 1.410 4290.29 HNCO + O <=> HNO + CO 1.500E+08 1.570 22162.50 HNCO + OH <=> NCO + H2O 3.500E+07 1.500 1812.80 HNCO + HO2 <=> NCO + H2O2 3.000E+11 -0.000 11078.20 HNCO + O2 <=> HNO + CO2 2.000E+13 -0.000 29659.40 HNCO + H2O <=> NH3 + CO2 2.000E+13 -0.000 24422.50 HNCO + NH <=> NH2 + NCO 3.000E+13 -0.000 11934.30 HNCO + HNCO <=> HNCNH + CO2 6.900E+11 -0.000 21199.70 !------------------------- HOCN -------------------------------------------- HOCN + H <=> HNCO + H 3.100E+08 0.840 965.32 HOCN + H <=> NH2 + CO 1.200E+08 0.610 1045.38 HOCN + H <=> H2 + NCO 2.400E+08 1.500 3332.03 HOCN + O <=> OH + NCO 1.700E+08 1.500 2081.20 HOCN + OH <=> H2O + NCO 1.200E+06 2.000 -124.88 HOCN + NH2 <=> NCO + NH3 920000.000 1.940 1835.96 !------------------------- HCNO -------------------------------------------- HCNO <=> HCN + O 0.000 0.000 0.00 PLOG/0.1 2.000E+30 -6.030 30582.50/ PLOG/1.0 4.200E+31 -6.120 30822.70/ PLOG/10.0 5.900E+31 -5.850 31187.70/ HCNO + H <=> HCN + OH 7.200E+10 0.841 4336.62 HCNO + O <=> HCO + NO 6.300E+13 -0.000 -0.00 HCNO + O <=> NCO + OH 7.000E+12 -0.000 -0.00 HCNO + OH <=> CO + H2NO 1.000E+13 -0.000 -750.30 HCNO + OH <=> HCO + HNO 6.000E+12 -0.000 -750.30 HCNO + CN <=> HCN + NCO 6.000E+13 -0.000 -0.00 HCNO + NCO <=> HCN + NO + CO 9.600E+12 -0.000 -0.00 ! ***************************************************************************** ! CH3CN subset * ! ***************************************************************************** CH3CN <=> CH2CN + H 7.900E+14 -0.000 47807.60 CH3CN + H <=> HCN + CH3 4.400E+10 0.800 3424.18 CH3CN + H <=> HNC + CH3 2.800E+15 -0.320 10086.20 CH3CN + H <=> CH2CN + H2 60000.000 3.010 4291.30 CH3CN + O <=> CH3 + NCO 6.000E+09 1.800 4093.91 CH3CN + O <=> CH2CN + OH 4.700E+08 1.180 7231.06 CH3CN + OH <=> CH2CN + H2O 2.000E+07 2.000 1007.11 CH3CN + CH3 <=> CH2CN + CH4 5.000E+12 -0.000 3524.89 CH3CN + CN <=> CH2CN + HCN 5.000E+13 -0.000 1007.11 CH2CN + O <=> CH2O + CN 1.300E+12 0.640 -0.00 CH2OH + CN <=> CH2CN + OH 5.000E+13 -0.000 -0.00 ! ************************************************************************ ! Hydrocarbon-nitrogen subset * ! ************************************************************************ CO + NO2 <=> NO + CO2 9.000E+13 -0.000 17020.20 CO + N2O <=> N2 + CO2 2.700E+11 -0.000 10190.50 CO2 + N <=> NO + CO 2.000E+12 -0.000 10071.10 CO2 + CN <=> NCO + CO 3.700E+06 2.160 13545.60 CH2O + NO2 <=> HONO + HCO 1.400E-07 5.640 4642.78 CH2O + NO2 <=> HNO2 + HCO 0.110 4.220 9995.58 CH2O + CN <=> HCO + HCN 1700.000 2.720 -718.57 CH2O + NCO <=> HNCO + HCO 6.000E+12 -0.000 -0.00 HCO + NO <=> HNO + CO 6.900E+12 -0.000 -0.00 HCO + HNO <=> NO + CH2O 0.580 3.840 57.91 HCO + NO2 <=> NO + CO2 + H 2.300E+13 -0.000 -0.00 HCO + NO2 <=> HONO + CO 5.000E+12 -0.000 -0.00 HCO + NO2 <=> NO + CO + OH 5.000E+12 -0.000 -0.00 HCO + NCO <=> HNCO + CO 3.600E+13 -0.000 -0.00 CH4 + NH2 <=> CH3 + NH3 1500.000 3.010 5005.34 CH4 + NO2 <=> CH3 + HONO 0.110 4.280 13243.50 DUPLICATE CH4 + NO2 <=> CH3 + HONO 74.000 3.420 16667.70 DUPLICATE CH4 + NO2 <=> CH3 + HNO2 0.400 4.180 15710.90 CH4 + CN <=> CH3 + HCN 860000.00 2.300 -16.11 CH4 + NCO <=> CH3 + HNCO 9.800E+12 -0.000 4088.87 CH3 + NH2 <=> CH4 + NH 2.800E+06 1.940 4637.75 CH3 + NH2 <=> CH2 + NH3 1.600E+06 1.870 3811.92 CH3 + NH <=> CH2NH + H 4.000E+13 -0.000 -0.00 CH3 + NH <=> N + CH4 820000.000 1.870 2946.81 CH3 + N <=> H2CN + H 7.100E+13 -0.000 -0.00 CH3 + H2NO <=> CH3O + NH2 2.000E+13 -0.000 -0.00 CH3 + H2NO <=> CH4 + HNO 1.600E+06 1.870 1491.03 CH3 + HNO <=> NO + CH4 1.500E+11 0.760 175.24 CH3 + HNO <=> CH3NO + H 8100.000 2.400 3101.90 CH3 + NO <=> HCN + H2O 0.150 3.520 1989.05 CH3 + NO <=> H2CN + OH 0.150 3.520 1989.05 CH3 + NO2 <=> CH3O + NO 1.100E+13 -0.000 -0.00 CH3 + CN <=> CH2CN + H 1.000E+14 -0.000 -0.00 CH3 + HOCN <=> CH3CN + OH 5.000E+12 -0.000 1007.11 CH2 + N2 <=> HCN + NH 1.000E+13 -0.000 37263.10 CH2 + N <=> HCN + H 5.000E+13 -0.000 -0.00 CH2 + NO <=> HCNO + H 3.100E+12 0.000 -190.34 CH2 + NO <=> HCN + OH 3.900E+11 -0.000 -190.34 CH2 + NO2 <=> CH2O + NO 5.900E+13 -0.000 -0.00 CH2(S) + NH3 <=> CH2NH2 + H 3.000E+13 -0.000 -0.00 CH2(S) + NO <=> HCN + OH 2.000E+13 -0.000 -0.00 CH2(S) + NO <=> CH2 + NO 1.000E+14 -0.000 -0.00 CH2(S) + N2O <=> CH2O + N2 3.800E+13 -0.000 -0.00 CH + N2 <=> HNCN 0.000 0.000 0.00 PLOG/0.01 6.000E+23 -4.410 7256.24/ PLOG/0.03 7.300E+23 -4.300 7432.48/ PLOG/0.1 7.300E+23 -4.170 7654.05/ PLOG/0.3 4.800E+23 -4.000 7840.36/ PLOG/1.0 1.400E+23 -3.740 7966.25/ PLOG/3.0 1.700E+22 -3.380 7976.32/ PLOG/10.0 6.800E+20 -2.900 7900.79/ PLOG/30.0 1.800E+19 -2.370 7769.86/ PLOG/100.0 3.100E+17 -1.780 7674.19/ CH + NH3 <=> H2CN + 2H 4.400E+13 0.000 -317.24 CH + N <=> CN + H 1.300E+13 -0.000 -0.00 CH + NO <=> CO + NH 9.100E+12 -0.000 -0.00 CH + NO <=> NCO + H 1.800E+13 -0.000 -0.00 CH + NO <=> HCN + O 7.900E+13 -0.000 -0.00 CH + NO <=> CN + OH 1.100E+12 -0.000 -0.00 CH + NO <=> HCO + N 6.800E+12 -0.000 -0.00 CH + NO2 <=> HCO + NO 1.000E+14 -0.000 -0.00 CN + N <=> C + N2 5.900E+14 -0.400 0.00 CH + N2O <=> HCN + NO 1.900E+13 0.000 -257.32 C + NO <=> CN + O 2.000E+13 -0.000 -0.00 C + NO <=> CO + N 2.800E+13 -0.000 -0.00 C + N2O <=> CN + NO 4.800E+12 -0.000 -0.00 CH3OH + NO2 <=> HONO + CH2OH 150.000 3.320 10088.70 CH3OH + NO2 <=> HNO2 + CH2OH 2400.000 2.900 13832.70 CH3O + HNO <=> NO + CH3OH 3.200E+13 -0.000 -0.00 CH3O + NO <=> HNO + CH2O 7.500E+12 -0.000 1015.67 DUPLICATE CH3O + NO <=> HNO + CH2O 2.500E+18 -2.560 -0.00 DUPLICATE CH3O + NO2 <=> HONO + CH2O 6.000E+12 -0.000 1150.62 CH2OH + HNO <=> NO + CH3OH 3.000E+13 -0.000 -0.00 CH2OH + NO <=> HNCO + H2O 1.000E+11 -0.000 -0.00 CH2OH + NO2 <=> HONO + CH2O 5.000E+12 -0.000 -0.00 CH3O2 + NO <=> CH3O + NO2 1.400E+12 0.000 -360.04 C2H6 + NH2 <=> C2H5 + NH3 45.000 3.460 2819.91 C2H6 + NO2 <=> C2H5 + HONO 3.300 3.840 12035.00 DUPLICATE C2H6 + NO2 <=> C2H5 + HONO 85.000 3.450 16113.80 DUPLICATE C2H6 + NO2 <=> C2H5 + HNO2 320.000 3.190 13344.20 C2H6 + CN <=> C2H5 + HCN 1.200E+08 1.800 -500.53 C2H6 + NCO <=> C2H5 + HNCO 1.500E-09 6.890 -1465.35 C2H5 + N <=> C2H4 + NH 4.300E+13 -0.000 -0.00 C2H5 + N <=> CH3 + H2CN 2.300E+13 -0.000 -0.00 C2H5 + NO2 <=> CH3CH2O + NO 4.000E+13 -0.200 0.00 C2H4 + NH2 <=> C2H3 + NH3 5.300E+12 -0.000 5173.53 C2H3 + NO <=> HCN + CH2O 7.000E+21 -3.382 516.14 C2H3 + HONO <=> C2H4 + NO2 810000.000 1.870 2771.57 C2H3 + HNO2 <=> C2H4 + NO2 810000.000 1.870 2436.20 C2H3 + NO2 <=> CH2HCO + NO 7.700E+14 -0.600 0.00 C2H2 + NCO <=> HCCO + HCN 1.400E+12 -0.000 913.95 C2H + NH3 <=> C2H2 + NH2 7.200E+12 -0.000 -370.11 C2H + NO <=> HCN + CO 4.600E+13 0.000 287.03 C2H + NO <=> CN + HCO 1.400E+13 -0.000 287.03 C2H + NO2 <=> HCCO + NO 4.600E+13 0.000 -129.92 C2 + N2 <=> 2CN 1.500E+13 -0.000 21013.40 CH3CH2O + NO <=> CH3CHO + HNO 6.600E+12 -0.000 -0.00 CH3CH2O + NO2 <=> CH3CHO + HONO 1.700E+12 -0.000 -0.00 CH2CH2OH + NO2 => CH2O + CH2OH + NO 7.000E+12 -0.000 -0.00 CH2HCO + NO2 <=> CH2CO + HONO 2.000E+15 -0.680 720.08 CH3CO + NO2 => CH3 + CO2 + NO 1.500E+13 -0.000 -0.00 HCCO + N <=> HCN + CO 5.000E+13 -0.000 -0.00 HCCO + NO <=> HCNO + CO 7.500E+12 -0.000 -340.40 HCCO + NO <=> HCN + CO2 2.100E+12 0.000 -340.40 HCCO + NO2 <=> HCNO + CO2 1.600E+13 -0.000 -0.00 !------------------------- Prompt / Fenimore NO -------------------------------------------- !------------------------- NCN -------------------------------------------- CH + N2 <=> H + NCN 0.000 0.000 0.00 PLOG/0.01 5.900E+08 1.060 8036.75/ PLOG/0.03 5.900E+08 1.060 8031.71/ PLOG/0.1 6.200E+08 1.050 8036.75/ PLOG/0.3 9.000E+08 1.010 8117.32/ PLOG/1.0 2.500E+09 0.890 8369.10/ PLOG/3.0 9.200E+09 0.750 8766.91/ PLOG/10.0 3.000E+10 0.620 9305.71/ PLOG/30.0 3.800E+10 0.620 9799.19/ PLOG/100.0 9.500E+09 0.810 10242.30/ NCN + M <=> C + N2 + M 8.900E+14 -0.000 31270.80 H + NCN <=> HNCN 0.000 0.000 0.00 PLOG/0.01 3.900E+23 -4.340 2692.51/ PLOG/0.03 3.300E+25 -4.710 2065.59/ PLOG/0.1 5.600E+27 -5.130 1883.80/ PLOG/0.3 1.700E+29 -5.360 1987.53/ PLOG/1.0 1.500E+30 -5.430 2223.20/ PLOG/3.0 2.600E+30 -5.340 2452.32/ PLOG/10.0 1.200E+30 -5.090 2656.26/ PLOG/30.0 1.900E+29 -4.720 2757.47/ PLOG/100.0 5.100E+27 -4.150 2704.09/ NCN + H <=> HCN + N 0.000 0.000 0.00 PLOG/0.01 2.200E+11 0.710 2679.42/ PLOG/0.03 2.200E+11 0.710 2679.42/ PLOG/0.1 2.200E+11 0.710 2679.42/ PLOG/0.3 2.200E+11 0.710 2679.42/ PLOG/1.0 2.200E+11 0.710 2679.42/ PLOG/3.0 2.200E+11 0.710 2679.42/ PLOG/10.0 2.200E+11 0.710 2679.92/ PLOG/30.0 2.300E+11 0.700 2682.44/ PLOG/100.0 2.500E+11 0.690 2704.60/ NCN + H <=> HNC + N 0.000 0.000 0.00 PLOG/0.01 0.00039 4.700 1228.68/ PLOG/0.03 0.00039 4.700 1228.68/ PLOG/0.1 0.0004 4.700 1228.68/ PLOG/0.3 0.0004 4.700 1227.67/ PLOG/1.0 0.00043 4.690 1225.65/ PLOG/3.0 0.00049 4.670 1220.12/ PLOG/10.0 0.00071 4.620 1212.56/ PLOG/30.0 0.0017 4.520 1320.32/ PLOG/100.0 0.0096 4.320 1833.45/ NCN + O <=> CN + NO 2.500E+13 0.170 -17.12 NCN + OH <=> NCNOH 0.000 0.000 0.00 PLOG/0.01 1.600E+31 -6.650 1368.66/ PLOG/0.03 2.900E+31 -6.590 1480.45/ PLOG/0.05 3.800E+31 -6.550 1531.82/ PLOG/0.1 2.200E+32 -6.700 1722.66/ PLOG/0.3 1.600E+32 -6.510 1801.72/ PLOG/1.0 1.800E+32 -6.370 1975.95/ PLOG/3.0 5.400E+31 -6.080 2067.60/ PLOG/10.0 6.500E+30 -5.670 2123.49/ PLOG/30.0 2.200E+29 -5.110 2057.53/ PLOG/100.0 1.500E+27 -4.350 1858.62/ NCN + OH <=> NCO + NH 0.000 0.000 0.00 PLOG/0.01 8.600E+14 -0.950 369.61/ PLOG/0.03 2.600E+15 -1.080 568.01/ PLOG/0.05 5.400E+15 -1.170 700.45/ PLOG/0.1 1.700E+16 -1.300 928.05/ PLOG/0.3 1.400E+17 -1.550 1405.42/ PLOG/1.0 1.700E+18 -1.830 2086.23/ PLOG/3.0 1.000E+19 -2.030 2823.44/ PLOG/10.0 2.200E+19 -2.080 3695.60/ PLOG/30.0 6.400E+18 -1.880 4464.53/ PLOG/100.0 6.300E+16 -1.250 5146.34/ NCN + OH <=> HCN + NO 0.000 0.000 0.00 PLOG/0.01 290000.000 2.040 757.85/ PLOG/0.03 690000.000 1.940 880.22/ PLOG/0.05 1.200E+06 1.870 957.76/ PLOG/0.1 2.900E+06 1.760 1089.19/ PLOG/0.3 1.900E+07 1.540 1373.20/ PLOG/1.0 2.600E+08 1.220 1809.28/ PLOG/3.0 4.100E+09 0.890 2328.44/ PLOG/10.0 7.100E+10 0.560 3013.78/ PLOG/30.0 3.900E+11 0.380 3690.56/ PLOG/100.0 2.600E+11 0.480 4358.27/ NCN + O2 <=> NCO + NO 1.300E+12 -0.000 11665.90 NCN + NO <=> CN + N2O 1.900E+12 -0.000 3162.33 NCN + NCN <=> 2CN + N2 3.700E+12 -0.000 -0.00 !------------------------- HNCN -------------------------------------------- NCN + H2 <=> HNCN + H 4.100E+13 -0.000 12135.70 HNCN + O <=> HNC + NO 1.200E+14 -0.050 36.26 HNCN + O <=> NH + NCO 5.600E+13 -0.050 36.26 HNCN + O <=> CN + HNO 9.400E+12 -0.050 36.26 HNCN + OH <=> NCN + H2O 100000.000 2.480 -950.21 HNCN + O2 <=> NCN + HO2 1.300E+08 1.280 12186.00 !------------------------- NCNOH -------------------------------------------- NCNOH <=> NCO + NH 0.000 0.000 0.00 PLOG/0.01 2.100E+35 -7.730 28410.60/ PLOG/0.03 4.000E+35 -7.670 28637.20/ PLOG/0.05 4.000E+35 -7.610 28743.00/ PLOG/0.1 8.500E+36 -7.930 29171.00/ PLOG/0.3 8.600E+34 -7.200 29155.90/ PLOG/1.0 5.800E+36 -7.620 30032.10/ PLOG/3.0 1.000E+36 -7.270 30485.30/ PLOG/10.0 7.100E+34 -6.810 31039.20/ PLOG/30.0 6.200E+32 -6.100 31421.90/ PLOG/100.0 1.900E+29 -4.970 31648.50/ NCNOH => NCNO + H 0.000 0.000 0.00 PLOG/0.01 9.900E-28 8.750 25520.20/ PLOG/0.03 1500.000 0.490 36140.20/ PLOG/0.05 1.600E-16 5.850 28682.50/ PLOG/0.1 0.00016 2.580 32308.10/ PLOG/0.3 0.930 1.660 32323.20/ PLOG/1.0 2.100E+10 -1.120 33657.70/ PLOG/3.0 1.500E+15 -2.310 33768.40/ PLOG/10.0 5.900E+20 -3.630 34448.20/ PLOG/30.0 1.700E+24 -4.350 34815.80/ PLOG/100.0 9.200E+26 -4.810 35228.80/ NCNOH <=> HCN + NO 0.000 0.000 0.00 PLOG/0.01 1.500E+23 -4.810 26471.90/ PLOG/0.03 1.200E+24 -4.880 27096.30/ PLOG/0.05 5.400E+24 -4.970 27438.80/ PLOG/0.1 1.200E+27 -5.530 28179.00/ PLOG/0.3 1.700E+27 -5.350 28682.50/ PLOG/1.0 4.200E+30 -6.140 29840.70/ PLOG/3.0 2.100E+31 -6.140 30445.00/ PLOG/10.0 3.400E+31 -5.990 31044.20/ PLOG/30.0 5.300E+30 -5.570 31452.10/ PLOG/100.0 4.300E+28 -4.780 31698.80/ NCNOH + H <=> HNCN + OH 1.200E+14 -0.000 -0.00 NCNOH + O => NCNO + OH 1.200E+14 -0.000 -0.00 NCNOH + O <=> CN + HONO 6.000E+13 -0.000 -0.00 NCNOH + OH => NCNO + H2O 6.000E+13 -0.000 -0.00 NCNO + H => HNC + NO 6.000E+13 -0.000 -0.00 NCNO + O => NCO + NO 6.000E+13 -0.000 -0.00 !------------------------- HNCNH -------------------------------------------- HNCNH + H <=> HNCN + H2 4.800E+08 1.500 3687.04 HNCNH + O <=> HNCN + OH 3.400E+08 1.500 2331.46 HNCNH + OH <=> HNCN + H2O 2.400E+06 2.000 -44.82 !------------------------- CH3NO -------------------------------------------- CH3 + NO (+ M) <=> CH3NO (+ M) 9.000E+12 -0.000 96.68 LOW/2.500E+16 0.000 -1430.60/ TROE/5.0 1.0E-30 120.0 1.0E+30/ CH3NO + H <=> CH2NO + H2 4.400E+08 1.500 190.34 CH3NO + O <=> CH2NO + OH 3.300E+08 1.500 1820.86 CH3NO + OH <=> CH2NO + H2O 3.600E+06 2.000 -600.24 CH3NO + CH3 <=> CH2NO + CH4 790000.000 1.870 2726.75 CH3NO + NH2 <=> CH2NO + NH3 2.800E+06 1.940 540.32 CH3NO + O <=> CH3 + NO2 1.700E+06 2.080 0.00 CH3NO + OH <=> CH3 + HONO 2.500E+12 -0.000 500.53 !------------------------- CH2NO -------------------------------------------- CH2NO <=> HNCO + H 0.000 0.000 0.00 PLOG/0.1 6.900E+41 -9.300 26034.80/ PLOG/1.0 2.300E+42 -9.110 27110.40/ PLOG/10.0 1.700E+38 -7.640 26980.00/ CH2NO + H <=> CH3 + NO 4.000E+13 -0.000 -0.00 CH2NO + H <=> HCNO + H2 4.800E+08 1.500 -450.18 CH2NO + O <=> CH2O + NO 7.000E+13 -0.000 -0.00 CH2NO + O <=> HCNO + OH 3.300E+08 1.500 -450.18 CH2NO + OH <=> CH2OH + NO 4.000E+13 -0.000 -0.00 CH2NO + OH <=> HCNO + H2O 2.400E+06 2.000 -600.24 CH2NO + O2 <=> CH2O + NO2 1.100E+23 -3.290 1961.35 CH2NO + CH3 <=> C2H5 + NO 3.000E+13 -0.000 -0.00 CH2NO + CH3 <=> HCNO + CH4 1.600E+06 1.870 -560.46 CH2NO + NH2 <=> CH2NH2 + NO 3.000E+13 -0.000 -0.00 CH2NO + NH2 <=> HCNO + NH3 1.800E+06 1.940 -580.10 !------------------------- C2H5NO -------------------------------------------- C2H5 + NO <=> C2H5NO 1.400E+11 -0.000 -0.00 C2H5NO + H => C2H4 + NO + H2 9.800E+13 0.000 4642.78 C2H5NO + O => C2H4 + NO + OH 1.100E-07 6.500 137.97 C2H5NO + OH => C2H4 + NO + H2O 9.200E+06 2.000 498.52 C2H5NO + HO2 => C2H4 + NO + H2O2 110000.000 2.500 8484.91 C2H5NO + O2 => C2H4 + NO + HO2 730000.000 2.500 24754.80 !------------------------- CH3CHNO -------------------------------------------- CH3CHNO <=> C2H4 + NO 2.000E+13 -0.000 11078.20 C2H5NO + H <=> CH3CHNO + H2 4.400E+08 1.500 190.34 C2H5NO + O <=> CH3CHNO + OH 3.300E+08 1.500 1820.86 C2H5NO + OH <=> CH3CHNO + H2O 3.600E+06 2.000 -600.24 !------------------------- CH2CHNO -------------------------------------------- CH2CHNO + H <=> C2H3 + HNO 1.800E+13 -0.000 1400.89 CH2CHNO + O <=> C2H3 + NO2 1.700E+08 2.080 0.00 CH2CHNO + OH <=> C2H3 + HONO 2.500E+12 -0.000 500.53 !------------------------- CHCHNO -------------------------------------------- CHCHNO <=> C2H2 + NO 1.000E+14 -0.000 448.16 CH2CHNO + H <=> CHCHNO + H2 4.400E+08 1.500 190.34 CH2CHNO + O <=> CHCHNO + OH 3.300E+08 1.500 1820.86 CH2CHNO + OH <=> CHCHNO + H2O 3.600E+06 2.000 -600.24 !------------------------- CH3NO2 -------------------------------------------- CH3NO2 (+ M) <=> CH3 + NO2 (+ M) 1.800E+16 -0.000 29458.00 LOW/1.259E+17 -0.000 21149.30/ TROE/0.183 1.0E-30 1.0E+30/ CH3NO2 + H <=> CH3 + HNO2 3.300E+12 -0.000 1878.26 CH3NO2 + H <=> CH3NO + OH 1.400E+12 -0.000 1878.26 CH3NO2 + H <=> CH2NO2 + H2 4.900E+13 0.000 4642.78 CH3NO2 + O <=> CH2NO2 + OH 1.500E+13 -0.000 2694.02 CH3NO2 + OH <=> CH2NO2 + H2O 500000.000 2.000 503.56 CH3NO2 + HO2 <=> CH2NO2 + H2O2 3.000E+12 -0.000 11581.80 CH3NO2 + O2 <=> CH2NO2 + HO2 2.000E+13 -0.000 28702.70 CH3NO2 + CH3 <=> CH2NO2 + CH4 0.550 4.000 4179.51 CH3NO2 + CH3O <=> CH2NO2 + CH3OH 3.000E+11 -0.000 3524.89 CH3NO2 + NO2 <=> CH2NO2 + HONO 3.000E+11 -0.000 16113.80 !------------------------- CH2NO2 -------------------------------------------- CH2NO2 <=> CH2O + NO 0.000 0.000 0.00 PLOG/0.05 5.000E+11 -0.000 18128.00/ PLOG/1.0 1.000E+13 -0.000 18128.00/ CH2NO2 + H <=> CH3 + NO2 5.000E+13 -0.000 -0.00 CH2NO2 + O <=> CH2O + NO2 5.000E+13 -0.000 -0.00 CH2NO2 + OH <=> CH2OH + NO2 1.000E+13 -0.000 -0.00 CH2NO2 + OH <=> CH2O + HONO 1.000E+13 -0.000 -0.00 CH2NO2 + CH3 <=> C2H5 + NO2 5.000E+13 -0.000 -0.00 !------------------------- C2H5NO2 -------------------------------------------- C2H5NO2 <=> C2H5 + NO2 0.000 0.000 0.00 PLOG/0.01 3.000E+62 -15.030 35909.60/ PLOG/0.046 8.900E+64 -15.520 37017.90/ PLOG/0.1 5.600E+65 -15.640 37515.90/ PLOG/1.0 2.200E+66 -15.490 38650.90/ PLOG/10.0 8.600E+63 -14.480 39047.20/ C2H5NO2 <=> C2H4 + HNO2 0.000 0.000 0.00 PLOG/0.01 2.800E+80 -20.740 37329.10/ PLOG/0.046 1.100E+77 -19.550 37077.80/ PLOG/0.1 9.700E+74 -18.870 36875.90/ PLOG/1.0 6.900E+67 -16.520 35984.60/ PLOG/10.0 1.000E+59 -13.710 34603.80/ C2H5NO2 <=> CH2CHNO + H2O 8.900E+51 -20.019 46517.00 C2H5NO2 <=> CH3CH2ONO 2.100E+10 1.000 30545.70 C2H5NO2 + H <=> CH2CH2NO2 + H2 9.800E+13 0.000 4642.78 C2H5NO2 + H <=> CH3CHNO2 + H2 2.600E+07 1.650 1423.55 C2H5NO2 + H <=> C2H5NO + OH 1.400E+12 -0.000 1878.26 C2H5NO2 + O <=> CH2CH2NO2 + OH 1.100E-07 6.500 137.97 C2H5NO2 + O <=> CH3CHNO2 + OH 1.900E+07 1.850 918.49 C2H5NO2 + OH <=> CH2CH2NO2 + H2O 9.200E+06 2.000 498.52 C2H5NO2 + OH <=> CH3CHNO2 + H2O 4.600E+11 0.150 0.00 C2H5NO2 + OH <=> C2H5OH + NO2 2.000E+10 0.000 -503.56 C2H5NO2 + HO2 <=> CH2CH2NO2 + H2O2 110000.000 2.500 8484.91 C2H5NO2 + HO2 <=> CH3CHNO2 + H2O2 8200.000 2.550 5413.22 C2H5NO2 + O2 <=> CH2CH2NO2 + HO2 730000.000 2.500 24754.80 C2H5NO2 + CH3 <=> CH2CH2NO2 + CH4 220.000 3.180 4845.21 C2H5NO2 + CH3 <=> CH3CHNO2 + CH4 730.000 2.990 4002.26 !------------------------- CH2CH2NO2 -------------------------------------------- C2H4 + NO2 <=> CH2CH2NO2 9.400E+11 -0.000 7049.78 !------------------------- CH3CHNO2 -------------------------------------------- CH3CHNO2 <=> C2H4 + NO2 2.000E+13 -0.000 11078.20 !------------------------- CH3ONO -------------------------------------------- CH3O + NO (+ M) <=> CH3ONO (+ M) 6.000E+14 -0.600 -0.00 LOW/8.140E+25 -2.800 -0.00/ TROE/1.0 1.0E-30 900.0 1.0E+30/ CH3ONO + H <=> CH3OH + NO 1.200E+11 -0.000 956.76 CH3ONO + H <=> CH2O + H2 + NO 1.400E+11 -0.000 956.76 CH3ONO + O <=> CH3O + NO2 1.400E+13 -0.000 2623.53 CH3ONO + OH <=> CH3OH + NO2 6.000E+13 -0.000 1764.96 !------------------------- CH3CH2ONO -------------------------------------------- CH3CH2O + NO (+ M) <=> CH3CH2ONO (+ M) 1.200E+13 0.000 -72.01 LOW/9.430E+19 -0.000 -0.00/ TROE/0.6 1.0E-30 1.0E+30 1.0E+30/ CH3CH2ONO + OH <=> C2H5OH + NO2 1.600E+14 -0.000 1764.96 !------------------------- CH3ONO2 -------------------------------------------- CH3O + NO2 (+ M) <=> CH3ONO2 (+ M) 2.200E+15 -0.880 -0.00 LOW/2.911E+23 -1.740 -0.00/ TROE/0.6 1.0E-30 1.0E+30 1.0E+30/ CH3ONO2 + H <=> CH3O + HONO 1.000E+12 -0.000 -0.00 CH3ONO2 + O <=> CH3O + NO3 1.500E+13 -0.000 2648.70 CH3ONO2 + OH <=> CH3O + HONO2 4.900E+11 -0.000 1020.71 !------------------------- CH3CH2ONO2 -------------------------------------------- CH3CH2O + NO2 (+ M) <=> CH3CH2ONO2 (+ M) 5.100E+15 -1.000 -0.00 LOW/5.880E+30 -4.000 -0.00/ TROE/0.6 1.0E-30 1.0E+30 1.0E+30/ CH3CH2ONO2 + OH <=> CH3CH2O + HONO2 2.200E+12 -0.000 1077.61 DUPLICATE CH3CH2ONO2 + OH <=> CH3CH2O + HONO2 3.200E+10 0.000 -125.89 DUPLICATE !------------------------- HONO2 -------------------------------------------- NO2 + OH (+ M) <=> HONO2 (+ M) 3.000E+13 -0.000 -0.00 LOW/2.938E+25 -3.000 -0.00/ TROE/0.4 1.0E-30 1.0E+30 1.0E+30/ HONO2 + H <=> H2 + NO3 5.600E+08 1.500 8258.31 HONO2 + H <=> H2O + NO2 61.000 3.300 3164.85 HONO2 + H <=> OH + HONO 380000.000 2.300 3512.80 HONO2 + OH <=> H2O + NO3 1.000E+10 0.000 -624.41 HONO + NO2 <=> HONO2 + NO 2.000E+11 -0.000 16466.30 !------------------------- CH3NH2 -------------------------------------------- CH3 + NH2 <=> CH3NH2 0.000 0.000 0.00 PLOG/0.1 1.300E+54 -12.720 7859.50/ PLOG/1.0 5.100E+52 -11.990 8454.70/ PLOG/10.0 1.600E+47 -10.150 7899.28/ CH3NH2 + M <=> CH2NH + H2 + M 2.400E+13 -0.000 54011.40 CH3NH2 + H <=> CH2NH2 + H2 5.600E+08 1.500 2751.43 CH3NH2 + H <=> CH3NH + H2 4.800E+08 1.500 4887.51 CH3NH2 + O <=> CH2NH2 + OH 4.000E+08 1.500 2616.48 CH3NH2 + O <=> CH3NH + OH 3.300E+08 1.500 3196.57 CH3NH2 + OH <=> CH2NH2 + H2O 1.000E+13 -0.000 -0.00 CH3NH2 + OH <=> CH3NH + H2O 2.400E+06 2.000 225.09 CH3NH2 + CH3 <=> CH2NH2 + CH4 1.500E+06 1.870 4617.61 CH3NH2 + CH3 <=> CH3NH + CH4 1.600E+06 1.870 4452.44 CH3NH2 + NH2 <=> CH2NH2 + NH3 2.800E+06 1.940 2766.54 CH3NH2 + NH2 <=> CH3NH + NH3 1.800E+06 1.940 3596.90 !------------------------- CH2NH2 -------------------------------------------- CH3 + NH2 <=> CH2NH2 + H 0.000 0.000 0.00 PLOG/0.1 1.100E+13 -0.130 4987.72/ PLOG/1.0 1.400E+14 -0.430 5592.99/ PLOG/10.0 7.400E+12 -0.000 6078.42/ CH2NH2 <=> CH2NH + H 0.000 0.000 0.00 PLOG/0.1 1.100E+45 -10.240 24078.50/ PLOG/1.0 2.400E+48 -10.820 26205.00/ PLOG/10.0 3.200E+46 -9.950 26955.30/ CH2NH2 + H <=> CH2NH + H2 4.800E+08 1.500 -450.18 CH2NH2 + O <=> CH2O + NH2 7.000E+13 -0.000 -0.00 CH2NH2 + O <=> CH2NH + OH 3.300E+08 1.500 -450.18 CH2NH2 + OH <=> CH2OH + NH2 4.000E+13 -0.000 -0.00 CH2NH2 + OH <=> CH2NH + H2O 2.400E+06 2.000 -600.24 CH2NH2 + O2 <=> CH2NH + HO2 1.000E+22 -3.090 3402.02 CH2NH2 + CH3 <=> C2H5 + NH2 2.000E+13 -0.000 1360.61 CH2NH2 + CH3 <=> CH2NH + CH4 1.600E+06 1.870 -315.23 !------------------------- CH3NH -------------------------------------------- CH3 + NH2 <=> CH3NH + H 0.000 0.000 0.00 PLOG/0.1 1.200E+13 -0.150 8129.40/ PLOG/1.0 4.400E+13 -0.310 8379.67/ PLOG/10.0 1.400E+14 -0.420 8995.02/ CH3NH <=> CH2NH + H 0.000 0.000 0.00 PLOG/0.1 1.600E+36 -7.920 18300.20/ PLOG/1.0 1.300E+42 -9.240 20817.00/ PLOG/10.0 2.300E+44 -9.510 22782.90/ CH3NH + H <=> CH2NH + H2 7.200E+08 1.500 -450.18 CH3NH + O <=> CH2NH + OH 5.000E+08 1.500 -450.18 CH3NH + OH <=> CH2NH + H2O 3.600E+06 2.000 -600.24 CH3NH + CH3 <=> CH2NH + CH4 2.400E+06 1.870 -560.46 !------------------------- CH2NH -------------------------------------------- CH3 + NH2 <=> CH2NH + H2 0.000 0.000 0.00 PLOG/0.1 2.100E+11 -0.100 9615.40/ PLOG/1.0 4.800E+11 -0.200 9770.49/ PLOG/10.0 2.900E+12 -0.400 10325.90/ CH2NH + H <=> H2CN + H2 2.400E+08 1.500 3687.04 CH2NH + H <=> HCNH + H2 3.000E+08 1.500 3086.80 CH2NH + O <=> H2CN + OH 1.700E+08 1.500 2331.46 CH2NH + O <=> HCNH + OH 2.200E+08 1.500 2721.22 CH2NH + O <=> CH2O + NH 1.700E+06 2.080 0.00 CH2NH + OH <=> H2CN + H2O 1.200E+06 2.000 -44.82 CH2NH + OH <=> HCNH + H2O 2.400E+06 2.000 230.12 CH2NH + CH3 <=> H2CN + CH4 820000.000 1.870 3586.83 CH2NH + CH3 <=> HCNH + CH4 530000.000 1.870 4877.94 CH2NH + NH2 <=> H2CN + NH3 920000.000 1.940 2236.29 CH2NH + NH2 <=> HCNH + NH3 1.800E+06 1.940 3066.65 !------------------------- H2CN -------------------------------------------- H2CN <=> HCN + H 0.000 0.000 0.00 PLOG/0.1 1.300E+29 -6.030 15053.30/ PLOG/1.0 6.000E+31 -6.460 16169.20/ PLOG/10.0 3.500E+29 -5.460 16389.20/ H2CN + H <=> HCN + H2 2.400E+08 1.500 -450.18 H2CN + O <=> HCN + OH 1.700E+08 1.500 -450.18 H2CN + OH <=> HCN + H2O 0.000 0.000 0.00 DUPLICATE PLOG/0.1 2.100E+17 -1.680 160.13/ PLOG/1.0 1.500E+19 -2.180 1090.70/ PLOG/10.0 9.500E+21 -2.910 2836.53/ H2CN + OH <=> HCN + H2O 0.000 0.000 0.00 DUPLICATE PLOG/0.1 1.200E+06 2.000 -600.24/ PLOG/1.0 1.200E+06 2.000 -600.24/ PLOG/10.0 1.200E+06 2.000 -600.24/ H2CN + O2 <=> CH2O + NO 3.000E+12 -0.000 3001.70 H2CN + NH2 <=> HCN + NH3 920000.000 1.940 -580.10 H2CN + NH <=> HCN + NH2 1.700E+08 1.500 -450.18 H2CN + N <=> CH2 + N2 2.000E+13 -0.000 -0.00 !------------------------- HCNH -------------------------------------------- HCNH <=> HCN + H 0.000 0.000 0.00 PLOG/0.1 7.700E+25 -5.200 11071.20/ PLOG/1.0 6.100E+28 -5.690 12221.80/ PLOG/10.0 6.200E+26 -4.770 12497.20/ HCNH + H <=> H2CN + H 2.000E+13 -0.000 -0.00 HCNH + H <=> HCN + H2 2.400E+08 1.500 -450.18 HCNH + O <=> HNCO + H 7.000E+13 -0.000 -0.00 HCNH + O <=> HCN + OH 1.700E+08 1.500 -450.18 HCNH + OH <=> HCN + H2O 1.200E+06 2.000 -600.24 HCNH + CH3 <=> HCN + CH4 820000.000 1.870 -560.46 !------------------------- CH3CH2NH2 -------------------------------------------- CH3CH2NH2 <=> C2H4 + NH3 6.200E+67 -15.944 50027.20 C2H5 + NH2 (+ M) <=> CH3CH2NH2 (+ M) 7.200E+12 0.420 0.00 LOW/2.200E+30 -3.850 -0.00/ CH3CHNH2 + H <=> CH3CH2NH2 1.700E+13 0.220 0.00 CH2CH2NH2 + H <=> CH3CH2NH2 5.400E+13 0.160 0.00 CH3CH2NH2 + H <=> CH2CH2NH2 + H2 1.200E+07 1.800 2568.13 CH3CH2NH2 + H <=> CH3CHNH2 + H2 2.600E+07 1.650 1425.06 CH3CH2NH2 + H <=> CH3CH2NH + H2 4.800E+08 1.500 4884.49 CH3CH2NH2 + O <=> CH2CH2NH2 + OH 9.400E+07 1.700 2749.41 CH3CH2NH2 + O <=> CH3CHNH2 + OH 6.800E+12 0.000 642.03 CH3CH2NH2 + O <=> CH3CH2NH + OH 3.300E+08 1.500 3196.57 CH3CH2NH2 + OH <=> CH2CH2NH2 + H2O 1.600E+12 -0.000 654.62 CH3CH2NH2 + OH <=> CH3CHNH2 + H2O 1.400E+13 -0.000 -0.00 CH3CH2NH2 + OH <=> CH3CH2NH + H2O 2.400E+06 2.000 225.09 CH3CH2NH2 + HO2 <=> CH2CH2NH2 + H2O2 12000.000 2.550 7931.00 CH3CH2NH2 + HO2 <=> CH3CHNH2 + H2O2 8200.000 2.550 5413.22 CH3CH2NH2 + CH3 <=> CH2CH2NH2 + CH4 220.000 3.180 4844.21 CH3CH2NH2 + CH3 <=> CH3CHNH2 + CH4 730.000 2.990 4003.27 CH3CH2NH2 + CH3 <=> CH3CH2NH + CH4 1.600E+06 1.870 4452.44 CH3CH2NH2 + NH2 <=> CH2CH2NH2 + NH3 220.000 3.180 4844.21 CH3CH2NH2 + NH2 <=> CH3CHNH2 + NH3 730.000 2.990 4003.27 CH3CH2NH2 + NH2 <=> CH3CH2NH + NH3 1.800E+06 1.940 3595.39 !------------------------- CH2CH2NH2 -------------------------------------------- C2H4 + NH2 <=> CH2CH2NH2 1.200E+11 -0.000 1991.56 CH2CH2NH2 + H <=> CH2CHNH2 + H2 1.800E+12 -0.000 -0.00 CH2CH2NH2 + O <=> CH2O + CH2NH2 9.600E+13 -0.000 -0.00 CH2CH2NH2 + OH <=> CH2CHNH2 + H2O 2.400E+13 -0.000 -0.00 CH2CH2NH2 + HO2 => CH2O + OH + CH2NH2 2.400E+13 -0.000 -0.00 CH2CH2NH2 + O2 <=> CH2CHNH2 + HO2 3.700E+16 -1.630 1721.15 CH2CH2NH2 + HCO <=> CH3CH2NH2 + CO 6.000E+13 -0.000 -0.00 CH2CH2NH2 + CH3 <=> CH2CHNH2 + CH4 1.200E+13 -0.320 0.00 !------------------------- CH3CHNH2 -------------------------------------------- CH2CHNH2 + H (+ M) <=> CH3CHNH2 (+ M) 1.400E+09 1.463 682.32 LOW/2.000E+39 -6.642 2905.01/ TROE/-0.569 299.0 9147.0 152.4/ CH3CHNH2 <=> CH3CHNH + H 1.100E+45 -10.240 24078.50 CH3CHNH2 + H <=> CH2CHNH2 + H2 4.900E+08 1.700 296.09 CH3CHNH2 + H <=> CH3 + CH2NH2 8.400E+16 -0.891 1461.82 CH3CHNH2 + H <=> C2H4 + NH3 4.700E+21 -3.020 1432.62 CH3CHNH2 + H <=> C2H5 + NH2 2.000E+13 -0.000 -0.00 CH3CHNH2 + O <=> CH3 + H2NCHO 4.000E+13 -0.000 -0.00 CH3CHNH2 + O <=> CH2CHNH2 + OH 2.500E+13 -0.000 -0.00 CH3CHNH2 + OH <=> CH2CHNH2 + H2O 2.400E+13 -0.000 -0.00 CH3CHNH2 + HO2 => CH3 + OH + H2NCHO 2.400E+13 -0.000 -0.00 CH3CHNH2 + O2 <=> CH2CHNH2 + HO2 6.700E+20 -3.020 1260.90 CH3CHNH2 + HCO <=> CH3CH2NH2 + CO 1.200E+14 -0.000 -0.00 CH3CHNH2 + CH3 <=> CH2CHNH2 + CH4 1.800E+13 -0.000 -387.23 !------------------------- CH3CH2NH -------------------------------------------- CH3CH2NH <=> CH2NH + CH3 1.900E+10 -0.000 11833.60 CH3CH2NH <=> CH3CHNH + H 1.600E+36 -7.920 18300.20 CH3CH2NH + H <=> CH3 + CH2NH2 1.400E+12 0.701 174.23 CH3CH2NH + H <=> CH3CHNH + H2 7.200E+08 1.500 -450.18 CH3CH2NH + O <=> CH3CHNH + OH 5.000E+08 1.500 -450.18 CH3CH2NH + OH <=> CH3CHNH + H2O 3.600E+06 2.000 -600.24 CH3CH2NH + CH3 <=> CH3CHNH + CH4 2.400E+06 1.870 -560.46 !------------------------- CH2CHNH2 -------------------------------------------- CHCHNH2 + H (+ M) <=> CH2CHNH2 (+ M) 3.900E+13 0.200 0.00 LOW/2.100E+24 -1.300 -0.00/ TROE/0.5 1.0E-30 1.0E+30 1.0E+30/ CH2CNH2 + H (+ M) <=> CH2CHNH2 (+ M) 3.900E+13 0.200 0.00 LOW/2.100E+24 -1.300 -0.00/ TROE/0.5 1.0E-30 1.0E+30 1.0E+30/ CH2CHNH2 + H <=> CHCHNH2 + H2 240.000 3.630 5673.06 CH2CHNH2 + H <=> CH2CNH2 + H2 240.000 3.630 5673.06 CH2CHNH2 + H <=> CH2CHNH + H2 4.800E+08 1.500 4884.49 CH2CHNH2 + O <=> CH3 + H2NCO 3.900E+12 -0.000 752.31 DUPLICATE CH2CHNH2 + O <=> CH3 + H2NCO 6.200E+13 0.000 3451.87 DUPLICATE CH2CHNH2 + O <=> CH2CHNH + OH 3.300E+08 1.500 3196.57 CH2CHNH2 + OH <=> CHCHNH2 + H2O 0.130 4.200 -433.06 CH2CHNH2 + OH <=> CH2CNH2 + H2O 0.130 4.200 -433.06 CH2CHNH2 + OH <=> CH2CHNH + H2O 2.400E+06 2.000 225.09 CH2CHNH2 + CH3 <=> CHCHNH2 + CH4 6.000E+07 1.560 8374.13 CH2CHNH2 + CH3 <=> CH2CNH2 + CH4 6.000E+07 1.560 8374.13 CH2CHNH2 + CH3 <=> CH2CHNH + CH4 1.600E+06 1.870 4452.44 CH2CHNH2 + NH2 <=> CHCHNH2 + NH3 5.300E+12 -0.000 5173.53 CH2CHNH2 + NH2 <=> CH2CNH2 + NH3 5.300E+12 -0.000 5173.53 CH2CHNH2 + NH2 <=> CH2CHNH + NH3 1.800E+06 1.940 3596.90 !------------------------- CH3CHNH -------------------------------------------- CH3CHNH <=> CH2CHNH2 5.000E+18 -2.4965 34239.30 CH2CHNH + H <=> CH3CHNH 5.800E+13 0.180 -62.94 CH3 + HCNH <=> CH3CHNH 1.800E+13 -0.000 -0.00 CH3CHNH + H <=> CH2CHNH2 + H 3.000E+13 -0.000 -0.00 CH3CHNH + H <=> CH3CNH + H2 4.700E+13 -0.350 1510.67 CH3CHNH + H <=> CH2CHNH + H2 1.900E+12 0.400 2698.56 CH3CHNH + H <=> CH3CHN + H2 2.400E+08 1.500 3687.04 CH3CHNH + O <=> CH3CNH + OH 1.800E+18 -1.900 1498.08 CH3CHNH + O <=> CH2CHNH + OH 3.700E+13 -0.200 1790.64 CH3CHNH + O <=> CH3CHN + OH 1.700E+08 1.500 2331.46 CH3CHNH + OH <=> CH3CNH + H2O 2.400E+11 0.300 -503.56 CH3CHNH + OH <=> CH2CHNH + H2O 3.000E+13 -0.600 402.84 CH3CHNH + OH <=> CH3CHN + H2O 1.200E+06 2.000 -44.82 CH3CHNH + CH3 <=> CH3CNH + CH4 3.900E-07 5.800 1107.82 CH3CHNH + CH3 <=> CH2CHNH + CH4 25.000 3.150 2883.86 CH3CHNH + CH3 <=> CH3CHN + CH4 820000.000 1.870 3586.83 CH3CHNH + NH2 <=> CH3CHN + NH3 920000.000 1.940 2236.29 !------------------------- CHCHNH2 -------------------------------------------- NH2 + C2H2 <=> CHCHNH2 7.800E-18 8.310 3741.42 CHCNH2 + H (+ M) <=> CHCHNH2 (+ M) 1.700E+10 1.266 1364.13 H2/2.0/ H2O/5.0/ CO/2.0/ CO2/3.0/ LOW/6.300E+31 -4.664 1903.44/ TROE/0.7878 -10212.0 1.0E+30/ CHCHNH2 + H <=> CHCNH2 + H2 4.500E+13 -0.000 -0.00 CHCHNH2 + OH <=> CHCNH2 + H2O 2.000E+13 -0.000 -0.00 CHCHNH2 + CH3 <=> CHCNH2 + CH4 2.000E+13 -0.000 -0.00 !------------------------- CH2CNH2 -------------------------------------------- CHCNH2 + H (+ M) <=> CH2CNH2 (+ M) 1.700E+10 1.266 1364.13 H2/2.0/ H2O/5.0/ CO/2.0/ CO2/3.0/ LOW/6.300E+31 -4.664 1903.44/ TROE/0.7878 -10212.0 1.0E+30/ CH2CNH2 + H <=> CHCNH2 + H2 4.500E+13 -0.000 -0.00 CH2CNH2 + O <=> CH2CO + NH2 3.000E+13 -0.000 -0.00 CH2CNH2 + OH <=> CHCNH2 + H2O 2.000E+13 -0.000 -0.00 CH2CNH2 + CH3 <=> CHCNH2 + CH4 2.000E+13 -0.000 -0.00 !------------------------- CH2CHNH -------------------------------------------- CH2CHNH + H <=> CH3 + HCNH 1.000E+14 -0.000 -0.00 CH2CHNH + H <=> CH3CNH + H 3.000E+13 -0.000 -0.00 CH2CHNH + H <=> CH2CNH + H2 2.000E+13 -0.000 -0.00 CH2CHNH + O <=> CH2CNH + OH 2.000E+13 -0.000 -0.00 CH2CHNH + OH <=> CH2CNH + H2O 2.000E+13 -0.000 -0.00 CH2CHNH + OH <=> CH2OH + HCNH 1.000E+13 -0.000 -0.00 CH2CHNH + O2 <=> CH2O + CO + NH2 5.700E+17 -1.757 5572.85 !------------------------- CH3CNH -------------------------------------------- CH3CNH <=> CH3 + HNC 6.500E+18 -2.520 16617.30 CH3CNH <=> CH3CN + H 7.700E+25 -5.200 12085.30 CH3CNH + H <=> CH3 + HCNH 2.100E+13 -0.000 -0.00 CH3CNH + H <=> CH2CNH + H2 1.200E+13 -0.000 -0.00 CH3CNH + H <=> CH3CN + H2 2.400E+08 1.500 -450.18 CH3CNH + O <=> CH3 + HNCO 1.600E+14 -0.000 -0.00 CH3CNH + O <=> CH2CNH + OH 5.300E+13 -0.000 -0.00 CH3CNH + O <=> CH3CN + OH 1.700E+08 1.500 -450.18 CH3CNH + OH <=> CH2CNH + H2O 1.200E+13 -0.000 -0.00 CH3CNH + OH <=> CH3CN + H2O 1.200E+06 2.000 -600.24 CH3CNH + O2 <=> CH2O + CO + NH2 1.900E+12 -0.000 -0.00 CH3CNH + CH3 <=> CH2CNH + CH4 5.300E+13 -0.000 -0.00 CH3CNH + CH3 <=> CH3CN + CH4 820000.000 1.870 -560.46 !------------------------- CH3CHN -------------------------------------------- CH3 + HCN <=> CH3CHN 1.000E+12 0.000 4985.20 CH3CHN + H <=> CH3CN + H2 2.400E+08 1.500 -450.18 CH3CHN + H <=> CH2CHN + H2 9.000E+13 -0.000 7603.69 CH2CHN(S) + H2 <=> CH3CHN + H 7.200E+13 -0.000 -0.00 CH3CHN + O <=> CH3CN + OH 1.700E+08 1.500 -450.18 CH3CHN + OH <=> CH3CN + H2O 1.200E+06 2.000 -600.24 CH3CHN + OH <=> CH2CHN + H2O 1100.000 3.000 1399.88 CH3CHN + OH <=> CH2CHN(S) + H2O 4.400E+13 -0.3485 -366.09 CH3CHN + NH2 <=> CH3CN + NH3 920000.000 1.940 -580.10 !------------------------- CHCNH2 -------------------------------------------- CHCNH2 + H <=> CHCNH + H2 4.800E+08 1.500 4887.51 CHCNH2 + O <=> CHCNH + OH 3.300E+08 1.500 3196.57 CHCNH2 + O <=> HCCO + NH2 1.400E+07 2.000 956.76 CHCNH2 + OH <=> CHCNH + H2O 2.000E+12 -0.000 -0.00 CHCNH2 + CH3 <=> CHCNH + CH4 1.600E+06 1.870 4452.44 CHCNH2 + NH2 <=> CHCNH + NH3 1.800E+06 1.940 3596.90 !------------------------- CH2CNH -------------------------------------------- CH2CNH <=> CH3CN 2.500E+13 -0.000 35400.00 CH2CNH + H <=> CH3CN + H 3.000E+13 -0.000 -0.00 CH2CNH + H <=> CH3 + HNC 3.300E+10 0.851 1430.10 CH2CNH + H <=> CHCNH + H2 3.000E+07 2.000 5035.56 CH2CNH + H <=> CH2CN + H2 2.400E+08 1.500 3687.04 CH2CNH + O <=> CH2 + HNCO 1.800E+12 0.000 679.80 CH2CNH + O <=> CHCNH + OH 2.000E+07 2.000 5035.56 CH2CNH + O <=> CH2CN + OH 1.700E+08 1.500 2331.46 CH2CNH + OH <=> CH2OH + HNC 1.000E+12 -0.000 -510.10 CH2CNH + OH <=> CH3 + HNCO 6.700E+11 0.000 -510.10 CH2CNH + OH <=> CHCNH + H2O 1.000E+07 2.000 1510.67 CH2CNH + OH <=> CH2CN + H2O 1.200E+06 2.000 -44.82 CH2CNH + CH3 <=> CH2CN + CH4 820000.000 1.870 3586.83 CH2CNH + NH2 <=> CH2CN + NH3 920000.000 1.940 2236.29 !------------------------- CH2CHN, CH2CHN(S) -------------------------------------------- CH2CHN + H <=> CH3 + HCN 1.000E+13 -0.000 -0.00 CH2CHN + O <=> CH2O + HCN 5.000E+13 -0.000 -0.00 CH2CHN + O2 <=> CH2O + HNCO 1.000E+12 -0.000 -0.00 CH2CHN(S) + M <=> CH2CHN + M 1.000E+13 -0.000 -0.00 H/0.0/ CH2CHN(S) + H <=> CH2CHN + H 1.000E+14 -0.000 -0.00 CH2CHN(S) + H <=> CH3 + HCN 3.000E+13 -0.000 -0.00 CH2CHN(S) <=> c-C2H3N 3.000E+13 -0.000 2014.22 CH2CHN(S) <=> CH3CN 3.000E+13 -0.000 4028.45 CH2CHN(S) + O => HCO + HCN + H 3.000E+13 -0.000 -0.00 CH2CHN(S) + OH => CH2O + HCN + H 3.000E+13 -0.000 -0.00 !------------------------- c-C2H3N -------------------------------------------- c-C2H3N <=> CH3CN 4.700E+13 -0.000 20897.60 c-C2H3N + H <=> CH2NCH2 9.800E+09 1.212 991.50 c-C2H3N + H <=> CH2CHNH 1.100E+10 1.229 1219.61 c-C2H3N + O => H2CN + HCO 1.000E+13 -0.000 -0.00 c-C2H3N + O => C2H3 + NO 1.000E+13 -0.000 -0.00 c-C2H3N + OH => H2CN + CH2O 5.000E+12 -0.000 -0.00 !------------------------- CHCNH -------------------------------------------- CHCNH + H <=> CH2 + HNC 1.500E+14 -0.000 -0.00 CHCNH + O <=> H + CO + HNC 1.000E+14 -0.000 -0.00 CHCNH + OH <=> HCO + HCNH 1.000E+13 -0.000 -0.00 CHCNH + O2 <=> HNCO + HCO 4.900E+12 -0.142 579.09 CHCNH + O2 <=> HNC + CO + OH 1.600E+11 -0.020 513.63 CHCNH + O2 <=> HNC + HCO + O 220.000 2.690 1782.59 !------------------------- H2NCHO -------------------------------------------- H2NCHO (+ M) <=> CO + NH3 (+ M) 1.000E+14 -0.000 38025.50 LOW/8.300E+14 -0.000 24716.50/ H2NCHO + M <=> HCO + NH2 + M 1.400E+16 -0.000 36709.20 H2NCHO + M <=> H2NCO + H + M 4.600E+15 -0.000 32328.30 H2NCHO + H <=> H2NCO + H2 1.300E+13 -0.000 3502.23 H2NCHO + H <=> HCO + NH3 1.000E+13 -0.000 9617.91 H2NCHO + O <=> H2NCO + OH 4.000E+08 1.500 2616.48 H2NCHO + OH <=> H2NCO + H2O 8.000E+12 -0.000 -0.00 H2NCHO + CH3 <=> H2NCO + CH4 700000.000 2.000 4532.00 H2NCHO + NH2 <=> H2NCO + NH3 2.000E+06 2.000 2517.78 !------------------------- H2NCO -------------------------------------------- H2NCO (+ M) <=> CO + NH2 (+ M) 5.900E+12 -0.000 12588.90 LOW/1.000E+14 -0.000 10927.20/ H2NCO + H <=> HNCO + H2 3.000E+13 -0.000 -0.00 H2NCO + O <=> HNCO + OH 3.000E+13 -0.000 -0.00 H2NCO + OH <=> HNCO + H2O 3.000E+13 -0.000 -0.00 !------------------------- CH3NHCH3 -------------------------------------------- CH3NHCH2 + H (+ M) <=> CH3NHCH3 (+ M) 5.200E+17 -0.990 795.62 LOW/1.990E+41 -7.080 3366.27/ TROE/0.8422 125.0 2219.0 6882.0/ CH3NCH3 + H <=> CH3NHCH3 1.000E+12 -0.000 -0.00 CH3NHCH3 + H <=> CH3NHCH2 + H2 5.600E+08 1.500 2751.43 CH3NHCH3 + H <=> CH3NCH3 + H2 4.800E+08 1.500 4887.51 CH3NHCH3 + O <=> CH3NHCH2 + OH 6.100E+12 0.000 279.98 CH3NHCH3 + O <=> CH3NCH3 + OH 3.000E+12 0.000 279.98 CH3NHCH3 + OH <=> CH3NHCH2 + H2O 2.000E+13 -0.000 -0.00 CH3NHCH3 + OH <=> CH3NCH3 + H2O 1.900E+13 -0.000 -0.00 CH3NHCH3 + CH3 <=> CH3NHCH2 + CH4 1.500E+06 1.870 4617.61 CH3NHCH3 + CH3 <=> CH3NCH3 + CH4 1.600E+06 1.870 4452.44 CH3NHCH3 + NH2 <=> CH3NHCH2 + NH3 2.800E+06 1.940 2766.54 CH3NHCH3 + NH2 <=> CH3NCH3 + NH3 1.800E+06 1.940 3596.90 !------------------------- CH3NHCH2 -------------------------------------------- CH3NHCH2 <=> CH3 + CH2NH 9.800E+43 -10.302 18862.70 CH3NHCH2 <=> CH3NCH2 + H 5.900E+44 -10.314 23567.90 CH3NHCH2 + H <=> CH3NCH2 + H2 4.800E+08 1.500 -450.18 CH3NHCH2 + O <=> CH2O + CH3NH 7.000E+13 -0.000 -0.00 CH3NHCH2 + O <=> CH3NCH2 + OH 3.300E+08 1.500 -450.18 CH3NHCH2 + OH <=> CH2OH + CH3NH 4.000E+13 -0.000 -0.00 CH3NHCH2 + OH <=> CH3NCH2 + H2O 2.400E+06 2.000 -600.24 CH3NHCH2 + CH3 <=> C2H5 + CH3NH 2.000E+13 -0.000 1360.61 CH3NHCH2 + CH3 <=> CH3NCH2 + CH4 1.600E+06 1.870 -315.23 !------------------------- CH3NCH3 -------------------------------------------- CH3NCH3 <=> CH3NCH2 + H 1.600E+35 -7.544 19349.10 CH3NCH3 + H <=> CH3NCH2 + H2 3.200E+12 -0.000 -0.00 CH3NCH3 + O <=> CH3NO + CH3 5.000E+13 -0.000 -0.00 CH3NCH3 + OH <=> CH3NCH2 + H2O 2.400E+13 -0.000 -0.00 CH3NCH3 + O2 <=> CH3NO + CH3O 1.000E+09 1.000 3021.33 CH3NCH3 + CH3 <=> CH3NCH2 + CH4 6.000E+12 -0.000 -0.00 !------------------------- CH3NCH2 -------------------------------------------- CH2NCH2 + H <=> CH3NCH2 5.800E+13 0.180 -62.94 CH3NCH2 + H <=> CH2NCH2 + H2 5.600E+08 1.500 2751.43 CH3NCH2 + H <=> CH3NCH + H2 3.000E+08 1.500 3086.80 CH3NCH2 + O <=> CH2NCH2 + OH 4.000E+08 1.500 2616.48 CH3NCH2 + O <=> CH3NCH + OH 2.200E+08 1.500 2721.22 CH3NCH2 + OH <=> CH2NCH2 + H2O 8.000E+12 -0.000 -0.00 CH3NCH2 + OH <=> CH3NCH + H2O 2.400E+06 2.000 230.12 CH3NCH2 + CH3 <=> CH2NCH2 + CH4 1.500E+06 1.870 4617.61 CH3NCH2 + CH3 <=> CH3NCH + CH4 530000.000 1.870 4877.94 CH3NCH2 + NH2 <=> CH2NCH2 + NH3 2.800E+06 1.940 2766.54 CH3NCH2 + NH2 <=> CH3NCH + NH3 1.800E+06 1.940 3066.65 !------------------------- CH2NCH2, CH3NCH -------------------------------------------- CH2NCH2 <=> CH3NCH 1.300E+45 -10.068 33290.60 CH2NCH2 + H <=> CH3 + H2CN 3.000E+13 -0.000 -0.00 CH2NCH2 + O <=> CH2O + H2CN 3.000E+13 -0.000 -0.00 CH2NCH2 + OH <=> CH2OH + H2CN 2.000E+13 -0.000 -0.00 CH3NCH <=> CH3 + HCN 8.100E+15 -2.375 7524.13 CH3NCH + H <=> CH2NCH2 + H 2.000E+13 -0.000 -0.00 CH3NCH + O => CH3 + NCO + H 7.000E+13 -0.000 -0.00 !------------------------- Additionals -------------------------------------------- C2 + NO <=> C2O + N 2.300E+13 -0.000 8640.00 C2O + NO <=> CO + NCO 1.000E+14 0.000 670.00 C2O + NO2 <=> CO2 + NCO 5.100E+13 -0.000 125.00 !TK only one reaction !HOCO + NO <=> CO + HONO 1.500E+12 -0.000 -0.00 !TK only one reaction !CH2HCO + NO <=> HCN + HOCHO 7.000E+21 -3.382 1025.00 !TK no consumption path !CHCHNH2 + O2 <=> OCHCHO + NH2 4.000E+12 -0.000 -0.00 !CH2CNH2 + O2 <=> OCHCHO + NH2 4.000E+12 -0.000 -0.00 !------------------------- added Kathrotia ----------------- N2O + H <=> OH* + N2 1.600E+14 0.000 25276.40 ![k176] !********************************************************************************* !*********************************** OMEx-NO interaction********************************* !********************************************************************************* !DME-NO reactions ! -------------------------------------------------------------------------------- DME + NH2 => DME*-1 + NH3 1.280E+05 2.000 1017.13 ![k174] DME + CN => DME*-1 + HCN 5.424E+05 2.000 1959.80 ![k174] DME + NO <=> DME*-1 + HNO 1.000E+14 0.000 21809.00 ![k173], [k174],[k175],[k167] DME + NO2 <=> DME*-1 + HONO 4.500E+12 0.000 8844.22 !korg9.000E+12, [k173] DME*-1OO + NO <=> COCO* + NO2 1.400E+12 0.000 -359.296 ![k172] rate of CH3OO+NO=CH3O+NO2 DME*-1OO + HONO <=> COCO* + OH + NO2 2.140E+17 0.000 10035.20 ![k173] ! -------------------------------------------------------------------------------- !OME1-NO reactions, Analogy DME ! -------------------------------------------------------------------------------- OME1 + NH2 => OME1*-1 + NH3 1.280E+05 2.000 1017.13 ! Analogy DME [k174] Analogy DME OME1 + CN => OME1*-1 + HCN 5.424E+05 2.000 1959.80 ! Analogy DME [k174] OME1 + NO <=> OME1*-1 + HNO 1.000E+14 0.000 21809.00 ! Analogy DME [k173],[k174],[k175],[k167] OME1 + NO2 <=> OME1*-1 + HONO 4.500E+12 0.000 8844.22 ! Analogy DME [k173] OME1*-1OO + NO <=> COCOCO* + NO2 1.400E+12 0.000 -359.296 ! Analogy DME [k172] OME1*-1OO + HONO <=> COCOCO* + OH + NO2 2.140E+17 0.000 10035.20 ! Analogy DME [k173] ! -------------------------------------------------------------------------------- !OME2-NO reactions, Analogy DME ! -------------------------------------------------------------------------------- OME2 + NH2 => OME2*-1 + NH3 1.280E+05 2.000 1017.13 ! Analogy DME[k174] OME2 + CN => OME2*-1 + HCN 5.424E+05 2.000 1959.80 ! Analogy DME[k174] OME2 + NO <=> OME2*-1 + HNO 1.000E+14 0.000 21809.00 ! Analogy DME [k173],[k174],[k175],[k167] OME2 + NO2 <=> OME2*-1 + HONO 4.500E+12 0.000 8844.22 ! Analogy DME [k173] OME2*-1OO + NO <=> COCOCOCO* + NO2 1.400E+12 0.000 -359.296 ! Analogy DME[k172] OME2*-1OO + HONO <=> COCOCOCO* + OH + NO2 2.140E+17 0.000 10035.20 ! Analogy DME[k173] ! -------------------------------------------------------------------------------- !OME3-NO reactions, Analogy DME ! -------------------------------------------------------------------------------- OME3 + NH2 => OME3*-1 + NH3 1.280E+05 2.000 1017.13 ! Analogy DME [k174] OME3 + CN => OME3*-1 + HCN 5.424E+05 2.000 1959.80 ! Analogy DME [k174] OME3 + NO <=> OME3*-1 + HNO 1.000E+14 0.000 21809.00 ! Analogy DME [k173],[k174],[k175],[k167] OME3 + NO2 <=> OME3*-1 + HONO 4.500E+12 0.000 8844.22 ! Analogy DME [k173] OME3*-1OO + NO <=> COCOCOCOCO* + NO2 1.400E+12 0.000 -359.296 ! Analogy DME [k172] OME3*-1OO + HONO <=> COCOCOCOCO* + OH + NO2 2.140E+17 0.000 10035.20 ! Analogy DME [k173] ! -------------------------------------------------------------------------------- !OME4-NO reactions, Analogy DME ! -------------------------------------------------------------------------------- OME4 + NH2 => OME4*-1 + NH3 1.280E+05 2.000 1017.13 ! Analogy DME [k174] OME4 + CN => OME4*-1 + HCN 5.424E+05 2.000 1959.80 ! Analogy DME [k174] OME4 + NO <=> OME4*-1 + HNO 1.000E+14 0.000 21809.00 ! Analogy DME [k173],[k174],[k175],[k167] OME4 + NO2 <=> OME4*-1 + HONO 4.500E+12 0.000 8844.22 ! Analogy DME [k173] OME4*-1OO + NO <=> COCOCOCOCOCO* + NO2 1.400E+12 0.000 -359.296 ! Analogy DME [k172] OME4*-1OO + HONO <=> COCOCOCOCOCO* + OH + NO2 2.140E+17 0.000 10035.20 ! Analogy DME [k173] ! -------------------------------------------------------------------------------- !OME5-NO reactions, Analogy DME ! -------------------------------------------------------------------------------- OME5 + NH2 => OME5*-1 + NH3 1.280E+05 2.000 1017.13 ! Analogy DME [k174] OME5 + CN => OME5*-1 + HCN 5.424E+05 2.000 1959.80 ! Analogy DME [k174] OME5 + NO <=> OME5*-1 + HNO 1.000E+14 0.000 21809.00 ! Analogy DME [k173], [k174],[k175],[k167] OME5 + NO2 <=> OME5*-1 + HONO 4.500E+12 0.000 8844.22 ! Analogy DME [k173] OME5*-1OO + NO <=> COCOCOCOCOCO*+CH2O + NO2 1.400E+12 0.000 -359.296 ! Analogy DME [k172] COCOCOCOCOCOCO*=COCOCOCOCOCO*+CH2O OME5*-1OO + HONO <=> COCOCOCOCOCO*+CH2O + OH + NO2 2.140E+17 0.000 10035.20 ! Analogy DME [k173] COCOCOCOCOCOCO*=COCOCOCOCOCO*+CH2O END !END of Mechanism !********************************************************** !*************References k-parametees ********************* !********************************************************** ! [k1] W. Tsang, R.F. Hampson, J. Phys. Chem. Ref. Data, 15 (1986) (NIST: 1986TSA/HAM1087) ! [k2] M.P. Burke, M. Chaos, Y. Ju, F.L. Dryer, S.J. Klippenstein, Int. J. Chem. Kinet., 44, 444-474 (2012) ! [k3] R. Atkinson, D.L. Baulch, R.A. Cox, J.N. Crowley, R.F. Hampson, R.G. 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