!Alkylaromatics_Mechanism_ v2.0 ! !BASED ON ARAMCO Base Chemistry 1.3 !LLNL n-heptane !METCALFE/MEHL Toluene 1.0 !PROPYL/BUTYLBENZENE 1.4 ! !Future releases will report only the Alkylaromatics version number ! !References: ! !"A High-Pressure Rapid Compression Machine Study of n-Propylbenzene Ignition" !D. Darcy, H. Nakamura, C.J. Tobin, M. Mehl, W.K. Metcalfe, W.J. Pitz, C.K. Westbrook, H.J. Curran !Submitted to Combustion and Flame May 2013 ! !"An Experimental and Modeling Study of Shock tube and Rapid Compression Machine Ignition of n-Butylbenzene/Air Mixtures" !H. Nakamura, D. Darcy, M. Mehl, C.J. Tobin, W.K. Metcalfe, W.J. Pitz, C.K. Westbrook, H.J. Curran !Submitted to Combustion and Flame May 2013 ! ! !-----------------------------------------------------------------------------! ELEMENTS C H N O AR HE END !-----------------------------------------------------------------------------! SPECIES C6H5CH2CH2OO C6H5CHOOCH3 FULVENE NAPH C6H5CH2 C3H2 C3H2(S) O-C6H4 C6H5CH3 C6H4CH3 OC6H4CH3 HOC6H4CH3 C6H5CH2OO BZCOOH C6H5CH2O HOC6H4CH2 C6H5CHO C6H5CH2OH C6H5CH2O C6H5C2H5 C14H14 C14H13 C14H12 C14H11 C6H5CO C14H13OO C14H12OOH C14H13O C14H13OOH C14H12O2H-1O2 C14H11O-1O2H HOC6H4CH2OO HOC6H4CH2O HOC6H4CH2OOH HOC6H4CHO C6H5CHOH C6H5CHCH3 C6H5CH2CH2 C6H5C2H3 HOC6H4CO C6H5CCH2 C6H5CHCH C5H5CH3 A1C4H5 IND C10H9 C10H10 C10H10 C10H9 VK NAPH- NAPH* NAPHO C9H7 C9H6O BIN1A FLUORENE C14H10 C16H10 C16H10 C6H5C2H C6H4C2H3 C6H5CHCO C6H5C4H9 C6H5C4H7-2 C6H5C4H7-3 C6H5C4H7-1 C6H5C4H7-1 C6H5C3H5-1 C6H5CH2HCO C6H5CH2CO C6H5COC2H4 C6H5COC2H3 C6H5CH2COCH2O2H C6H5COCH2CH2O2 C6H5COCH2CH2O C6H5CH2CHCO C6H5COCH2 C6H5CH2COCH2O2 C6H5CH2COCH2 C6H5CH2COCH2O C6H5CCO C6H5COCH2CH2O2H H H2 O O2 OH OH* H2O N2 HO2 H2O2 AR CO CO2 CH2O HCO HO2CHO HCOH O2CHO HOCHO OCHO HOCH2O2H HOCH2O2 OCH2O2H HOCH2O CH3OH CH2OH CH3O CH3O2H CH3O2 CH4 CH3 CH2 CH2(S) C CH CH* C2H6 C2H5 C2H4 C2H3 C2H2 C2H CH3CHO C2H3OH C2H2OH CH3CO CH2CHO O2CH2CHO HO2CH2CO CH2CO HCCO HCCOH CH3CO3H CH3CO3 CH3CO2 C2H5OH C2H5O PC2H4OH SC2H4OH O2C2H4OH C2H5O2H C2H5O2 C2H4O2H C2H4O1-2 C2H3O1-2 CH3COCH3 CH3COCH2 CH3COCH2O2 C3KET21 C2H3CHO C2H3CO C2H5CHO C2H5CO CH3OCH3 CH3OCH2 CH3OCH2O2 CH2OCH2O2H CH3OCH2O2H CH3OCH2O O2CH2OCH2O2H HO2CH2OCHO OCH2OCHO HOCH2OCO CH3OCHO CH3OCO CH2OCHO HE C3H8 IC3H7 NC3H7 C3H6 C3H5-A C3H5-S C3H5-T C3H4-P C3H4-A C3H3 C3H5O C3H6OOH1-2 C3H6OOH1-3 C3H6OOH2-1 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H6OOH2-2 NC3H7O2H IC3H7O2H NC3H7O2 IC3H7O2 NC3H7O IC3H7O C3H6O1-2 C3H6O1-3 C3KET12 C3KET13 C3H51-2,3OOH C3H52-1,3OOH C3H6OH HOC3H6O2 CH3CHCO AC3H5OOH C2H3OOH CC3H4 H2CC C4H10 C4H8-1 C4H8-2 PC4H9 SC4H9 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H72-2 C4H6 PC4H9O2H SC4H9O2H PC4H9O2 SC4H9O2 PC4H9O SC4H9O C4H7O C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 PC4H8OH SC4H8OH C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-1 C4H8OOH1-2 C4H8OOH1-3 C4H8OOH1-4 C4H8OOH2-1 C4H8OOH2-2 C4H8OOH2-3 C4H8OOH2-4 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 C2H5COCH3 C2H5COCH2 CH2CH2COCH3 CH3CHCOCH3 C2H3COCH3 CH3CHOOCOCH3 CH2CHOOHCOCH3 NC3H7CHO NC3H7CO C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C2H5CHCO SC3H5CHO SC3H5CO CH2CH2CHO IC4H10 IC4H9 TC4H9 IC4H8 IC4H7 TC4H9O2 IC4H9O2 TC4H8O2H-I IC4H8O2H-I IC4H8O2H-T IC4H8O CC4H8O IC4H9O TC4H9O IC4H9O2H TC4H9O2H IC4H7O IC4H8OH IO2C4H8OH IC3H7CHO TC3H6CHO IC3H7CO IC3H6CHO TC4H8OOH-IO2 IC4H8OOH-IO2 IC4H8OOH-TO2 IC4KETII IC4KETIT IC4H7OH IC4H6OH IC3H5CHO IC3H5CO TC3H6OCHO IC3H6CO IC4H7OOH TC3H6OHCHO TC3H6OH IC3H5OH TC3H6O2CHO TC3H6O2HCO IC3H5O2HCHO CH2CCH2OH TC4H8CHO O2C4H8CHO O2HC4H8CO C3H5OH TIC4H7Q2-I IIC4H7Q2-T IIC4H7Q2-I CH2O2H C4H4 C4H3-I C4H3-N C4H612 C4H2 C4H5-I C4H5-N CH3CHCHCO CH2CHCHCHO C4H6O25 C2H3CHOCH2 C4H5-2 C4H6-2 C4H6O23 CH3CHCHCHO C4H4O H2C4O C6H6 C*CCJC*C C5H6 C6H5 C6H2 C6H3 L-C6H4 C-C6H4 C6H5O C6H5OH P-C6H4O2 O-C6H4O2 P-C6H3O2 C5H6 C5H5 C5H4O C5H5O C5H5OH C5H4OH C5H3O C6H5OO C6H5OOH OC6H4OH C6H4OH O-OC6H5OJ P-OC6H5OJ C#CC*CCJ C5H6-L CJ*CC*CC*O C*CC*CCJ*O CJ*CC*O C5H7 OC5H7O C*CCJC*COH C*CC*CCJ C*CC*CC C*CC*CCOH C*CCJC*O OC4H6O OC4H5O HOCO HOC*CC*O HOC*CCJ*O O2CCHOOJ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! AROMATICS: C9 PBZ PBZJA PBZJB PBZJC BPHPROPY !C6H5C3H5-1 C6H5C3H5-2 C6H5C3H4 C6H5C3H3 C6H5C2H4HCO C6H5C2H4CO C6H5CH2COCH2 C6H5COC2H4 C6H5C2H2HCO C6H5C2H2CO C6H5COC2H3 BC6H5C3H5OHA AC6H5C3H5OHB CC6H5C3H5OHB BC6H5C3H5OHC PBZOHAQJB PBZOHBQJA PBZOHBQJC PBZOHCQJB COC6H5C3H4-1 AOC6H5C3H4-2 C6H5CH2CHCO C6H5COCH2CH2O2 C6H5COCH2CH2O2H C6H5COCH2CH2O C6H5CH2COCH2O2 C6H5CH2COCH2O2H C6H5CH2COCH2O CH3C6H4C2H3 CH3C6H4C2H5 C14H13 STYLBEN CHOCHO C14H13OO PHENA PBZAOO PBZBOO PBZCOO PBZCOOH PBZROO PBOOHAOOR PBOOHBOOR CYCLO4 CYC3AB CYC3CB PBOOHA-B PBOOHAOOB PBKETAB PBOOHA-C PBOOHAOOC PBKETAC PBOOHB-A PBOOHBOOA PBKETBA PBOOHB-C PBOOHBOOC PBKETBC PBOOHC-A PBOOHCOOA PBKETCA PBOOHC-B PBOOHCOOB PBKETCB PBOJ PBO PBENOOH C6H5CH2OOH AC6H5C4H8 BC6H5C4H8 CC6H5C4H8 DC6H5C4H8 DPHSECB BC6H5C4H6-3 CC6H5C4H6-1 DC6H5C4H6-1 C6H5C4H5 C6H5C4H8OJA C6H5C4H8OJB C6H5C4H8OJC C6H5C4H8OJD C6H5C4H8QJA C6H5C4H8QJB C6H5C4H8QJC C6H5C4H8QJD BBZQA BBZQB BBZQC BBZQD BBZQDRD BBZQDRC BBZQDRB BBZQDRA BBZQCRD BBZQCRC BBZQCRB BBZQCRA BBZQBRD BBZQBRC BBZQBRB BBZQBRA BBZQARD BBZQARC BBZQARB BBZQARA BBZQDQJC BBZQDQJB BBZQDQJA BBZQCQJD BBZQCQJB BBZQCQJA BBZQBQJD BBZQBQJC BBZQBQJA BBZQAQJD BBZQAQJC BBZQAQJB BBZOCQD BBZOBQD BBZOAQD BBZODQC BBZOBQC BBZOAQC BBZODQB BBZOCQB BBZOAQB BBZODQA BBZOCQA BBZOBQA BBZOHDRC BBZOHCRD BBZOHCRB BBZOHBRC BBZOHARB BBZOHBRA BBZOHDQJC BBZOHCQJD BBZOHCQJB BBZOHBQJC BBZOHAQJB BBZOHBQJA BBZE3OJB BBZE1OJC BBZE1OJD BBZOA BBZOB BBZOC BBZOD C6H5C3H6CO C6H5C4H7O-AB C6H5C4H7O-AC C6H5C4H7O-AD C6H5C4H7O-BC C6H5C4H7O-BD C6H5C4H7O-CD BIPHENYL C10H9 C10H10 C6H4C2H A1C2HAC A2-X A2O A2OH A1C2H3AC INDENYL INDENOXY PHNTHRN ! ! END !-------------------------------------------------------------------------------! REACTIONS C2H3+C2H3=C3H3+CH3 1.8E13 0.0 0.0 ! CJP 091699 adj C2H+CH3=C3H3+H 1.0E13 0.0 0.0 ! JAM 2004 MM /3 C3H2+C3H3=O-C6H4+H 1.0E13 0.0 0.0 !JAM C3H3+OH=C3H2+H2O 0.200E+14 0.000 8000. ! JAM 2007 C3H3+OH=CH2O+C2H2 2.0E12 0.0 0.0 ! JAM 2007 C3H3+OH=C2H3+HCO 1.0E13 0.0 0.0 ! JAM 2007 C3H3+OH=C2H4+CO 2.0E13 0.0 0.0 ! JAM 2007 !!MM X2 C3H3+OH=C3H2(S)+H2O 1.0E12 0.0 0.0 !JAM 2007 C3H3+CH=C4H3-N+H 7.0E13 0.0 0.0 !JAM C4H4+OH=CH2O+C3H3 5.0E12 0.0 0.0 ! JAM C3H3+H=C3H2+H2 2.14E5 2.52 7453. ! abstraction ! Pressure Dependency Added Base Value 30 Torr C3H3+H=C3H2(S)+H2 2.9512E+09 1.28 13474. !bpick jul03 PLOG /0.03947 2.9512E+09 1.28 13474./ PLOG /1. 1.0965E+10 1.13 13929./ PLOG /10. 3.3113E+13 0.195 17579./ C3H3+H=CC3H4 8.9125E+112 -28.26 83611. !bpick jul03 PLOG /0.03947 8.9125E+112 -28.26 83611./ PLOG /1. 1.0715E+21 -2.95 2687./ PLOG /10. 3.2359E+18 -2.05 2053./ C4H5-2+OH=CH2OH+C3H3 3.0E12 0.0 0.0 ! JAM C4H5-2+O=CH2O+C3H3 3.0E13 0.0 0.0 ! JAM C4H6+C3H3=C4H5-2+C3H4-A 5.00E+12 0.000 19500.0 ! Laskinet al. 2000 C3H3+C3H3=FULVENE 7.25E65 -16.015 25035. DUP C3H3+C3H3=FULVENE 4.19E39 -8.958 6098. DUP C3H3+C3H3=C6H6 1.64E66 -15.902 27529. DUP C3H3+C3H3=C6H6 1.20E35 -7.435 5058. DUP C3H3+C3H3=C6H5+H 1.0467E+54 -11.88 28757. !bpick jul03 PLOG /0.03947 1.0467E+54 -11.88 28757./ PLOG /1. 1.6975E+48 -9.977 36755./ PLOG /10. 3.6712E+26 -3.879 28963./ C3H3+C3H5-A => FULVENE + H + H 3.26E29 -5.397 3390. ! JAM, YG, et al 2007 C3H3+C6H5CH2=NAPH+2H 6.03E11 0.0 0.0 !!! CST-new C4H3-N+C2H3=2 C3H3 4.0E+12 0.0 0.0 ! JAM6 C4H5-2+C2H=2 C3H3 4.0E+12 0.0 0.0 ! JAM6 C4H5-I+C3H3=C6H5CH2+H 2.0E12 0.0 0.0 ! JAM (MARINOV) C4H5-I+C3H3=C6H5CH3 1.0E12 0.0 0.0 ! JAM( MARINOV) C4H2+OH=CO+C3H3 2.58E+19 -2.44 3034. ! Proc Comb Inst 31 185-193 (2007) C6H6+H=FULVENE+H 8.43E+32 -4.95 51244.0 FULVENE=C6H6 2.95E+31 -4.97 88470.0 !PITZ2001 FULVENE=C6H5+H 8.51E+24 -2.51 113300.0 !PITZ2001 H+O2<=>O+OH 1.040E+014 0.000 15286.0 O+H2<=>H+OH 5.080E+004 2.670 6292.0 OH+H2<=>H+H2O 4.380E+013 0.000 6990.0 O+H2O<=>OH+OH 2.970E+006 2.020 13400.0 H2+M<=>H+H+M 4.577E+019 -1.400 104400.0 H2/ 2.50/ H2O/ 12.00/ CO/ 1.90/ CO2/ 3.80/ HE/ 0.83/ CH4/ 2.00/ C2H6/ 3.00/ O+O+M<=>O2+M 6.165E+015 -0.500 0.0 H2/ 2.50/ H2O/ 12.00/ AR/ 0.83/ CO/ 1.90/ CO2/ 3.80/ HE/ 0.83/ CH4/ 2.00/ C2H6/ 3.00/ O+H+M<=>OH+M 4.714E+018 -1.000 0.0 H2/ 2.50/ H2O/ 12.00/ AR/ 0.75/ CO/ 1.50/ CO2/ 2.00/ HE/ 0.75/ CH4/ 2.00/ C2H6/ 3.00/ H+OH+M<=>H2O+M 3.500E+022 -2.000 0.0 H2/ 0.73/ H2O/ 3.65/ CH4/ 2.00/ C2H6/ 3.00/ AR/ 0.38/ H+O2(+M)<=>HO2(+M) 4.650E+012 0.440 0.0 LOW/ 1.737E+019 -1.230 0.0/ TROE/ 6.700E-001 1.000E-030 1.000E+030 1.000E+030/ H2/ 1.30/ CO/ 1.90/ CO2/ 3.80/ HE/ 0.00/ H2O/ 10.00/ AR/ 0.00/ CH4/ 2.00/ C2H6/ 3.00/ H+O2(+AR)<=>HO2(+AR) 4.650E+012 0.440 0.0 LOW/ 6.810E+018 -1.200 0.0/ TROE/ 7.000E-001 1.000E-030 1.000E+030 1.000E+030/ H+O2(+HE)<=>HO2(+HE) 4.650E+012 0.440 0.0 LOW/ 9.192E+018 -1.200 0.0/ TROE/ 5.900E-001 1.000E-030 1.000E+030 1.000E+030/ HO2+H<=>OH+OH 7.079E+013 0.000 295.0 H2+O2<=>H+HO2 5.176E+005 2.433 53502.0 HO2+O<=>OH+O2 3.250E+013 0.000 0.0 HO2+OH<=>H2O+O2 2.456E+013 0.000 -497.0 HO2+HO2<=>H2O2+O2 1.300E+011 0.000 -1630.0 DUP HO2+HO2<=>H2O2+O2 3.658E+014 0.000 12000.0 DUP H2O2(+H2O)<=>OH+OH(+H2O) 2.000E+012 0.900 48749.0 LOW/ 1.865E+025 -2.300 48749.0/ TROE/ 5.100E-001 1.000E-030 1.000E+030/ H2O2(+M)<=>OH+OH(+M) 2.000E+012 0.900 48749.0 LOW/ 2.490E+024 -2.300 48749.0/ TROE/ 4.300E-001 1.000E-030 1.000E+030/ H2O/ 0.00/ CO2/ 1.60/ N2/ 1.50/ O2/ 1.20/ HE/ 0.65/ H2O2/ 7.70/ H2/ 3.70/ CO/ 2.80/ H2O2+H<=>H2O+OH 2.410E+013 0.000 3970.0 H2O2+H<=>H2+HO2 2.150E+010 1.000 6000.0 H2O2+O<=>OH+HO2 9.550E+006 2.000 3970.0 H2O2+OH<=>H2O+HO2 1.740E+012 0.000 318.0 DUP H2O2+OH<=>H2O+HO2 7.590E+013 0.000 7269.0 DUP CO+O(+M)<=>CO2(+M) 1.362E+010 0.000 2384.0 LOW/ 1.173E+024 -2.790 4191.0/ H2/ 2.00/ H2O/ 12.00/ CO/ 1.75/ CO2/ 3.60/ AR/ 0.70/ HE/ 0.70/ CO+O2<=>CO2+O 1.119E+012 0.000 47700.0 CO+OH<=>CO2+H 7.015E+004 2.053 -355.7 DUP CO+OH<=>CO2+H 5.757E+012 -0.664 331.8 DUP CO+HO2<=>CO2+OH 1.570E+005 2.180 17940.0 HCO+M<=>H+CO+M 5.700E+011 0.660 14870.0 H2/ 2.00/ H2O/ 12.00/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HCO+O2<=>CO+HO2 7.580E+012 0.000 410.0 HCO+H<=>CO+H2 7.340E+013 0.000 0.0 HCO+O<=>CO+OH 3.020E+013 0.000 0.0 HCO+O<=>CO2+H 3.000E+013 0.000 0.0 HCO+OH<=>CO+H2O 1.020E+014 0.000 0.0 HCO+HO2=>CO2+H+OH 3.000E+013 0.000 0.0 HCO+HCO=>H2+CO+CO 3.000E+012 0.000 0.0 HCO+CH3<=>CH4+CO 2.650E+013 0.000 0.0 CH2O+O2<=>HCO+HO2 8.070E+015 0.000 53420.0 HCO+O2<=>O2CHO 1.200E+011 0.000 -1100.0 CH2O+O2CHO<=>HCO+HO2CHO 1.990E+012 0.000 11660.0 OCHO+OH<=>HO2CHO 2.000E+013 0.000 0.0 H+CO2<=>OCHO 7.500E+013 0.000 29000.0 HCO+HCO<=>CH2O+CO 1.800E+013 0.000 0.0 H+O+M<=>M+OH* 1.500E+013 0.000 5975.0 H2/ 1.00/ H2O/ 6.50/ O2/ 0.40/ N2/ 0.40/ AR/ 0.35/ OH*+H2O<=>OH+H2O 5.930E+012 0.500 -860.0 OH*+H2<=>OH+H2 2.950E+012 0.500 -444.0 OH*+N2<=>OH+N2 1.080E+011 0.500 -1242.0 OH*+OH<=>OH+OH 6.010E+012 0.500 -764.0 OH*+H<=>OH+H 1.310E+012 0.500 -167.0 OH*+AR<=>OH+AR 1.690E+012 0.000 4135.0 OH*<=>OH 1.450E+006 0.000 0.0 OH*+O2<=>OH+O2 2.100E+012 0.500 -478.0 OH*+CO2<=>OH+CO2 2.750E+012 0.500 -968.0 OH*+CO<=>OH+CO 3.230E+012 0.500 -787.0 OH*+CH4<=>OH+CH4 3.360E+012 0.500 -635.0 CH+O2<=>CO+OH* 4.040E+013 0.000 0.0 C2H+O<=>CO+CH* 6.200E+012 0.000 0.0 C+H+M<=>CH*+M 6.000E+014 0.000 6940.0 C2H+O2<=>CO2+CH* 2.170E+010 0.000 0.0 CH*+AR<=>CH+AR 4.000E+011 0.500 0.0 CH*+H2O<=>CH+H2O 5.300E+013 0.000 0.0 CH*+CO<=>CH+CO 2.440E+012 0.500 0.0 CH*+CO2<=>CH+CO2 2.410E-001 4.300 -1694.0 CH*+O2<=>CH+O2 2.480E+006 2.140 -1720.0 CH*+H2<=>CH+H2 1.470E+014 0.000 1361.0 CH*+CH4<=>CH+CH4 1.730E+013 0.000 167.0 CH*<=>CH 1.860E+006 0.000 0.0 CH*+N2<=>CH+N2 3.030E+002 3.400 -381.0 HCO+H(+M)<=>CH2O(+M) 1.090E+012 0.480 -260.0 LOW/ 1.350E+024 -2.570 1425.0/ TROE/ 7.824E-001 2.710E+002 2.755E+003 6.570E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ CO+H2(+M)<=>CH2O(+M) 4.300E+007 1.500 79600.0 LOW/ 5.070E+027 -3.420 84348.0/ TROE/ 9.320E-001 1.970E+002 1.540E+003 1.030E+004/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ CH2O+OH<=>HCO+H2O 7.820E+007 1.630 -1055.0 CH2O+H<=>HCO+H2 5.740E+007 1.900 2740.0 CH2O+O<=>HCO+OH 6.260E+009 1.150 2260.0 CH2O+CH3<=>HCO+CH4 3.830E+001 3.360 4312.0 CH2O+HO2<=>HCO+H2O2 1.880E+004 2.700 11520.0 CH2O+OH<=>HOCH2O 4.500E+015 -1.100 0.0 HOCH2O<=>HOCHO+H 1.000E+014 0.000 14900.0 HOCHO<=>CO+H2O 2.450E+012 0.000 60470.0 HOCHO<=>CO2+H2 2.950E+009 0.000 48520.0 OCHO+HO2<=>HOCHO+O2 3.500E+010 0.000 -3275.0 HOCHO+OH=>H2O+CO2+H 2.620E+006 2.060 916.0 HOCHO+OH=>H2O+CO+OH 1.850E+007 1.510 -962.0 HOCHO+H=>H2+CO2+H 4.240E+006 2.100 4868.0 HOCHO+H=>H2+CO+OH 6.030E+013 -0.350 2988.0 HOCHO+CH3=>CH4+CO+OH 3.900E-007 5.800 2200.0 OCHO+H2O2<=>HOCHO+HO2 2.400E+012 0.000 10000.0 HOCHO+HO2=>H2O2+CO+OH 1.000E+012 0.000 11920.0 HOCHO+O=>CO+OH+OH 1.770E+018 -1.900 2975.0 CH2O+OCHO<=>HOCHO+HCO 5.600E+012 0.000 13600.0 CH3O(+M)<=>CH2O+H(+M) 6.800E+013 0.000 26170.0 LOW/ 1.867E+025 -3.000 24307.0/ TROE/ 9.000E-001 2.500E+003 1.300E+003 1.000E+099/ H2/ 2.00/ H2O/ 6.00/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ CH3O+O2<=>CH2O+HO2 4.380E-019 9.500 -5501.0 CH2O+CH3O<=>CH3OH+HCO 6.620E+011 0.000 2294.0 CH3+CH3OH<=>CH4+CH3O 1.440E+001 3.100 6935.0 CH3O+CH3<=>CH2O+CH4 1.200E+013 0.000 0.0 CH3O+H<=>CH2O+H2 2.000E+013 0.000 0.0 CH3O+HO2<=>CH2O+H2O2 3.010E+011 0.000 0.0 CH2O+H(+M)<=>CH2OH(+M) 5.400E+011 0.454 3600.0 LOW/ 1.270E+032 -4.820 6530.0/ TROE/ 7.187E-001 1.030E+002 1.291E+003 4.160E+003/ H2/ 2.00/ H2O/ 6.00/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ CH2OH+O2<=>CH2O+HO2 1.510E+015 -1.000 0.0 DUP CH2OH+O2<=>CH2O+HO2 2.410E+014 0.000 5017.0 DUP CH2OH+H<=>CH2O+H2 6.000E+012 0.000 0.0 CH2OH+HO2<=>CH2O+H2O2 1.200E+013 0.000 0.0 CH2OH+HCO<=>CH2O+CH2O 1.800E+014 0.000 0.0 CH2OH+CH3O<=>CH2O+CH3OH 2.400E+013 0.000 0.0 CH3OH+HCO<=>CH2OH+CH2O 9.630E+003 2.900 13110.0 OH+CH2OH<=>H2O+CH2O 2.400E+013 0.000 0.0 O+CH2OH<=>OH+CH2O 4.200E+013 0.000 0.0 CH2OH+CH2OH<=>CH2O+CH3OH 3.000E+012 0.000 0.0 CH2OH+HO2<=>HOCH2O+OH 1.000E+013 0.000 0.0 CH2O+HO2<=>OCH2O2H 1.500E+011 0.000 11900.0 OCH2O2H<=>HOCH2O2 3.000E+011 0.000 8600.0 HOCH2O2+HO2<=>HOCH2O2H+O2 3.500E+010 0.000 -3275.0 HOCH2O+OH<=>HOCH2O2H 1.000E+013 0.000 0.0 CH3OH(+M)<=>CH3+OH(+M) 2.084E+018 -0.615 92540.6 LOW/ 1.500E+043 -6.995 97992.2/ TROE/ -4.748E-001 3.558E+004 1.116E+003 9.023E+003/ CH3OH(+M)<=>CH2(S)+H2O(+M) 3.121E+018 -1.017 91712.0 LOW/ 1.430E+047 -8.227 99417.1/ TROE/ 2.545E+000 3.290E+003 4.732E+004 4.711E+004/ CH3OH(+M)<=>CH2OH+H(+M) 7.896E-003 5.038 84467.4 LOW/ 3.390E+042 -7.244 105230.3/ TROE/ -7.391E+001 3.705E+004 4.150E+004 5.220E+003/ CH3OH+H<=>CH2OH+H2 3.070E+005 2.550 5440.0 CH3OH+H<=>CH3O+H2 1.990E+005 2.560 10300.0 CH3OH+O<=>CH2OH+OH 3.880E+005 2.500 3080.0 CH3OH+OH<=>CH2OH+H2O 3.080E+004 2.650 -806.7 CH3OH+OH<=>CH3O+H2O 1.500E+002 3.030 -763.0 CH3OH+O2<=>CH2OH+HO2 2.050E+013 0.000 44900.0 CH3OH+HO2<=>CH2OH+H2O2 1.080E+004 2.550 10530.0 CH3OH+CH3<=>CH2OH+CH4 3.190E+001 3.170 7172.0 CH3O+CH3OH<=>CH2OH+CH3OH 3.000E+011 0.000 4074.0 CH3O+CH3O<=>CH3OH+CH2O 6.030E+013 0.000 0.0 CH3+H(+M)<=>CH4(+M) 1.270E+016 -0.630 383.0 LOW/ 2.477E+033 -4.760 2440.0/ TROE/ 7.830E-001 7.400E+001 2.941E+003 6.964E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ CH4+H<=>CH3+H2 6.140E+005 2.500 9587.0 CH4+OH<=>CH3+H2O 5.830E+004 2.600 2190.0 CH4+O<=>CH3+OH 1.020E+009 1.500 8600.0 CH4+HO2<=>CH3+H2O2 1.695E+001 3.740 21010.0 CH4+CH2<=>CH3+CH3 2.460E+006 2.000 8270.0 CH3+OH<=>CH2(S)+H2O 4.936E+014 -0.669 -445.8 PLOG/ 0.0100 4.936E+014 -0.669 -445.8/ PLOG/ 0.1000 1.207E+015 -0.778 -175.6/ PLOG/ 1.0000 5.282E+017 -1.518 1772.0/ PLOG/ 10.0000 4.788E+023 -3.155 7003.0/ PLOG/ 100.0000 8.433E+019 -1.962 8244.0/ CH3+OH<=>CH2O+H2 3.502E+005 1.441 -3244.0 PLOG/ 0.0100 3.502E+005 1.441 -3244.0/ PLOG/ 0.1000 8.854E+005 1.327 -2975.0/ PLOG/ 1.0000 1.650E+007 0.973 -2010.0/ PLOG/ 10.0000 5.374E+009 0.287 280.0/ PLOG/ 100.0000 9.494E+018 -2.199 9769.0/ CH3+OH<=>CH2OH+H 1.621E+010 0.965 3210.0 PLOG/ 0.0100 1.621E+010 0.965 3214.0/ PLOG/ 0.1000 1.807E+010 0.950 3247.0/ PLOG/ 1.0000 4.686E+010 0.833 3566.0/ PLOG/ 10.0000 1.525E+013 0.134 5641.0/ PLOG/ 100.0000 3.590E+014 -0.186 8601.0/ CH3+OH<=>H+CH3O 1.186E+009 1.016 11940.0 PLOG/ 0.0100 1.186E+009 1.016 11940.0/ PLOG/ 0.1000 1.188E+009 1.016 11940.0/ PLOG/ 1.0000 1.230E+009 1.011 11950.0/ PLOG/ 10.0000 1.798E+009 0.965 12060.0/ PLOG/ 100.0000 5.242E+010 0.551 13070.0/ CH3+OH<=>HCOH+H2 8.674E+008 0.787 -3046.0 PLOG/ 0.0100 8.674E+008 0.787 -3046.0/ PLOG/ 0.1000 3.115E+009 0.630 -2669.0/ PLOG/ 1.0000 1.557E+011 0.156 -1368.0/ PLOG/ 10.0000 1.704E+021 -2.641 6412.0/ PLOG/ 100.0000 7.250E+020 -2.402 9639.0/ HCOH+OH<=>HCO+H2O 2.000E+013 0.000 0.0 HCOH+H<=>CH2O+H 2.000E+014 0.000 0.0 HCOH+O=>CO2+H+H 5.000E+013 0.000 0.0 HCOH+O=>CO+OH+H 3.000E+013 0.000 0.0 HCOH+O2=>CO2+H+OH 5.000E+012 0.000 0.0 HCOH+O2<=>CO2+H2O 3.000E+013 0.000 0.0 CH3+HO2<=>CH3O+OH 1.000E+012 0.269 -687.5 CH3+HO2<=>CH4+O2 1.160E+005 2.230 -3022.0 CH3+O<=>CH2O+H 5.540E+013 0.050 -136.0 CH3+O2<=>CH3O+O 7.546E+012 0.000 28320.0 CH3+O2<=>CH2O+OH 2.641E+000 3.283 8105.0 CH3+O2(+M)<=>CH3O2(+M) 7.812E+009 0.900 0.0 LOW/ 6.850E+024 -3.000 0.0/ TROE/ 6.000E-001 1.000E+003 7.000E+001 1.700E+003/ CH3O2+CH2O<=>CH3O2H+HCO 1.990E+012 0.000 11660.0 CH4+CH3O2<=>CH3+CH3O2H 9.600E-001 3.770 17810.0 CH3OH+CH3O2<=>CH2OH+CH3O2H 1.810E+012 0.000 13710.0 CH3O2+CH3<=>CH3O+CH3O 5.080E+012 0.000 -1411.0 CH3O2+HO2<=>CH3O2H+O2 2.470E+011 0.000 -1570.0 CH3O2+CH3O2=>CH2O+CH3OH+O2 3.110E+014 -1.610 -1051.0 CH3O2+CH3O2=>O2+CH3O+CH3O 1.400E+016 -1.610 1860.0 CH3O2+H<=>CH3O+OH 9.600E+013 0.000 0.0 CH3O2+O<=>CH3O+O2 3.600E+013 0.000 0.0 CH3O2+OH<=>CH3OH+O2 6.000E+013 0.000 0.0 CH3O2H<=>CH3O+OH 6.310E+014 0.000 42300.0 CH2(S)+N2<=>CH2+N2 1.500E+013 0.000 600.0 CH2(S)+AR<=>CH2+AR 9.000E+012 0.000 600.0 CH2(S)+H<=>CH+H2 3.000E+013 0.000 0.0 CH2(S)+O<=>CO+H2 1.500E+013 0.000 0.0 CH2(S)+O<=>HCO+H 1.500E+013 0.000 0.0 CH2(S)+OH<=>CH2O+H 3.000E+013 0.000 0.0 CH2(S)+H2<=>CH3+H 7.000E+013 0.000 0.0 CH2(S)+O2=>H+OH+CO 2.800E+013 0.000 0.0 CH2(S)+O2<=>CO+H2O 1.200E+013 0.000 0.0 CH2(S)+H2O<=>CH2+H2O 3.000E+013 0.000 0.0 CH2(S)+CO<=>CH2+CO 9.000E+012 0.000 0.0 CH2(S)+CO2<=>CH2+CO2 7.000E+012 0.000 0.0 CH2(S)+CO2<=>CH2O+CO 1.400E+013 0.000 0.0 CH2+H(+M)<=>CH3(+M) 2.500E+016 -0.800 0.0 LOW/ 3.200E+027 -3.140 1230.0/ TROE/ 6.800E-001 7.800E+001 1.995E+003 5.590E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ CH2+O2<=>HCO+OH 1.060E+013 0.000 1500.0 CH2+O2=>CO2+H+H 2.640E+012 0.000 1500.0 CH2+O=>CO+H+H 5.000E+013 0.000 0.0 CH2+H<=>CH+H2 1.000E+018 -1.560 0.0 DUP CH2+OH<=>CH+H2O 1.130E+007 2.000 3000.0 CH+O2<=>HCO+O 3.300E+013 0.000 0.0 C+OH<=>CO+H 5.000E+013 0.000 0.0 C+O2<=>CO+O 5.000E+013 0.000 0.0 CH+H<=>C+H2 1.100E+014 0.000 0.0 CH+O<=>CO+H 5.700E+013 0.000 0.0 CH+OH<=>HCO+H 3.000E+013 0.000 0.0 CH2+H<=>CH+H2 2.700E+011 0.670 25700.0 DUP CH+H2O<=>H+CH2O 1.713E+013 0.000 -755.0 CH+CO2<=>HCO+CO 1.700E+012 0.000 685.0 CH3+CH3(+M)<=>C2H6(+M) 2.277E+015 -0.690 174.9 LOW/ 8.054E+031 -3.750 981.6/ TROE/ 0.000E+000 5.700E+002 1.000E+030 1.000E+030/ H2O/ 5.00/ CO/ 2.00/ CO2/ 3.00/ C2H5+H(+M)<=>C2H6(+M) 5.210E+017 -0.990 1580.0 LOW/ 1.990E+041 -7.080 6685.0/ TROE/ 8.420E-001 1.250E+002 2.219E+003 6.882E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ C2H6+H<=>C2H5+H2 1.150E+008 1.900 7530.0 C2H6+O<=>C2H5+OH 3.550E+006 2.400 5830.0 C2H6+OH<=>C2H5+H2O 1.480E+007 1.900 950.0 C2H6+O2<=>C2H5+HO2 6.030E+013 0.000 51870.0 C2H6+CH3<=>C2H5+CH4 5.480E-001 4.000 8280.0 C2H6+HO2<=>C2H5+H2O2 3.460E+001 3.610 16920.0 C2H6+CH3O2<=>C2H5+CH3O2H 1.940E+001 3.640 17100.0 C2H6+CH3O<=>C2H5+CH3OH 2.410E+011 0.000 7090.0 C2H6+CH<=>C2H5+CH2 1.100E+014 0.000 -260.0 CH2(S)+C2H6<=>CH3+C2H5 1.200E+014 0.000 0.0 C2H4+H(+M)<=>C2H5(+M) 9.569E+008 1.463 1355.0 LOW/ 1.419E+039 -6.642 5769.0/ TROE/ -5.690E-001 2.990E+002 -9.147E+003 1.524E+002/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ AR/ 0.70/ H2+CH3O2<=>H+CH3O2H 1.500E+014 0.000 26030.0 H2+C2H5O2<=>H+C2H5O2H 1.500E+014 0.000 26030.0 C2H4+C2H4<=>C2H5+C2H3 4.820E+014 0.000 71530.0 CH3+C2H5<=>CH4+C2H4 1.180E+004 2.450 -2921.0 CH3+CH3<=>H+C2H5 4.740E+012 0.105 10664.3 PLOG/ 0.0100 4.740E+012 0.105 10664.3/ PLOG/ 0.1000 2.570E+013 -0.096 11406.1/ PLOG/ 1.0000 3.100E+014 -0.362 13372.5/ PLOG/ 10.0000 2.150E+010 0.885 13532.5/ PLOG/ 100.0000 1.032E+002 3.230 11236.1/ C2H5+H<=>C2H4+H2 2.000E+012 0.000 0.0 C2H5+O<=>CH3CHO+H 1.100E+014 0.000 0.0 C2H5+HO2<=>C2H5O+OH 1.100E+013 0.000 0.0 CH3O2+C2H5<=>CH3O+C2H5O 8.000E+012 0.000 -1000.0 C2H5O+O2<=>CH3CHO+HO2 4.280E+010 0.000 1097.0 CH3+CH2O<=>C2H5O 3.000E+011 0.000 6336.0 CH3CHO+H<=>C2H5O 4.610E+007 1.710 7090.0 C2H5O2+CH2O<=>C2H5O2H+HCO 1.990E+012 0.000 11660.0 CH4+C2H5O2<=>CH3+C2H5O2H 1.810E+011 0.000 18480.0 CH3OH+C2H5O2<=>CH2OH+C2H5O2H 1.810E+012 0.000 13710.0 C2H5O2+HO2<=>C2H5O2H+O2 1.750E+010 0.000 -3275.0 C2H6+C2H5O2<=>C2H5+C2H5O2H 8.600E+000 3.760 17200.0 C2H5O2H<=>C2H5O+OH 6.310E+014 0.000 42300.0 C2H5+O2<=>C2H5O2 3.398E+053 -13.900 9279.0 PLOG/ 0.0400 3.398E+053 -13.900 9279.0/ PLOG/ 1.0000 9.362E+059 -15.280 14240.0/ PLOG/ 10.0000 1.262E+060 -14.910 16240.0/ C2H5+O2<=>C2H4O2H 2.103E+034 -9.010 5444.0 PLOG/ 0.0400 2.103E+034 -9.010 5444.0/ PLOG/ 1.0000 4.884E+033 -8.310 7710.0/ PLOG/ 10.0000 1.705E+045 -11.490 14590.0/ C2H5+O2<=>C2H4+HO2 2.094E+009 0.490 -391.4 DUP PLOG/ 0.0400 2.094E+009 0.490 -391.4/ PLOG/ 1.0000 1.843E+007 1.130 -720.6/ PLOG/ 10.0000 7.561E+014 -1.010 4749.0/ C2H5+O2<=>C2H4+HO2 6.609E+000 3.510 14160.0 DUP C2H5+O2<=>C2H4O1-2+OH 1.303E+003 1.930 -502.7 PLOG/ 0.0400 1.303E+003 1.930 -502.7/ PLOG/ 1.0000 2.438E+002 2.180 -62.5/ PLOG/ 10.0000 4.621E+009 0.150 5409.0/ C2H5+O2<=>CH3CHO+OH 4.908E-006 4.760 254.3 PLOG/ 0.0400 4.908E-006 4.760 254.3/ PLOG/ 1.0000 6.803E-002 3.570 2643.0/ PLOG/ 10.0000 8.265E+002 2.410 5285.0/ C2H4O2H<=>C2H5O2 2.653E-016 6.960 2396.0 PLOG/ 0.0400 2.653E-016 6.960 2396.0/ PLOG/ 1.0000 1.064E+041 -10.100 26030.0/ PLOG/ 10.0000 1.203E+036 -8.130 27020.0/ C2H5O2<=>CH3CHO+OH 1.237E+035 -9.420 36360.0 PLOG/ 0.0400 1.237E+035 -9.420 36360.0/ PLOG/ 1.0000 1.687E+036 -9.220 38700.0/ PLOG/ 10.0000 2.520E+041 -10.200 43710.0/ C2H5O2<=>C2H4+HO2 1.782E+032 -7.100 32840.0 PLOG/ 0.0400 1.782E+032 -7.100 32840.0/ PLOG/ 1.0000 2.701E+037 -8.470 35840.0/ PLOG/ 10.0000 1.980E+038 -8.460 37900.0/ C2H5O2<=>C2H4O1-2+OH 5.778E+045 -11.900 4112.0 PLOG/ 0.0400 5.778E+045 -11.900 4112.0/ PLOG/ 1.0000 1.916E+043 -10.750 42400.0/ PLOG/ 10.0000 3.965E+043 -10.460 45580.0/ C2H4O2H<=>C2H4O1-2+OH 8.959E+038 -9.400 20660.0 PLOG/ 0.0400 8.959E+038 -9.400 20660.0/ PLOG/ 1.0000 1.224E+037 -8.320 21460.0/ PLOG/ 10.0000 8.848E+030 -6.080 20660.0/ C2H4O2H<=>C2H4+HO2 3.918E+040 -10.200 22250.0 PLOG/ 0.0400 3.918E+040 -10.200 22250.0/ PLOG/ 1.0000 6.825E+040 -9.610 23840.0/ PLOG/ 10.0000 3.980E+034 -7.250 23250.0/ C2H4O2H<=>CH3CHO+OH 5.819E+026 -7.970 20860.0 PLOG/ 0.0400 5.819E+026 -7.970 20860.0/ PLOG/ 1.0000 5.520E+034 -9.880 26230.0/ PLOG/ 10.0000 1.188E+034 -9.020 29210.0/ C2H4O1-2<=>CH3+HCO 3.630E+013 0.000 57200.0 C2H4O1-2<=>CH3CHO 7.407E+012 0.000 53800.0 C2H4O1-2+OH<=>C2H3O1-2+H2O 1.780E+013 0.000 3610.0 C2H4O1-2+H<=>C2H3O1-2+H2 8.000E+013 0.000 9680.0 C2H4O1-2+HO2<=>C2H3O1-2+H2O2 1.130E+013 0.000 30430.0 C2H4O1-2+CH3O2<=>C2H3O1-2+CH3O2H 1.130E+013 0.000 30430.0 C2H4O1-2+C2H5O2<=>C2H3O1-2+C2H5O2H 1.130E+013 0.000 30430.0 C2H4O1-2+CH3<=>C2H3O1-2+CH4 1.070E+012 0.000 11830.0 C2H4O1-2+CH3O<=>C2H3O1-2+CH3OH 1.200E+011 0.000 6750.0 C2H3O1-2<=>CH3CO 8.500E+014 0.000 14000.0 C2H3O1-2<=>CH2CHO 1.000E+014 0.000 14000.0 CH3CHO(+M)<=>CH3+HCO(+M) 2.450E+022 -1.740 86355.0 LOW/ 1.030E+059 -11.300 95912.5/ TROE/ 2.490E-003 7.181E+002 6.089E+000 3.780E+003/ CH3CHO(+M)<=>CH4+CO(+M) 2.720E+021 -1.740 86355.0 LOW/ 1.144E+058 -11.300 95912.5/ TROE/ 2.490E-003 7.181E+002 6.089E+000 3.780E+003/ CH3CHO+H<=>CH3CO+H2 1.310E+005 2.580 1220.0 CH3CHO+H<=>CH2CHO+H2 2.720E+003 3.100 5210.0 CH3CHO+O<=>CH3CO+OH 5.940E+012 0.000 1868.0 CH3CHO+OH<=>CH3CO+H2O 3.370E+012 0.000 -619.0 CH3CHO+O2<=>CH3CO+HO2 3.010E+013 0.000 39150.0 CH3CHO+CH3<=>CH3CO+CH4 7.080E-004 4.580 1966.0 CH3CHO+HO2<=>CH3CO+H2O2 3.010E+012 0.000 11920.0 CH3O2+CH3CHO<=>CH3O2H+CH3CO 3.010E+012 0.000 11920.0 CH3CHO+CH3CO3<=>CH3CO+CH3CO3H 3.010E+012 0.000 11920.0 CH3CHO+OH<=>CH3+HOCHO 3.000E+015 -1.076 0.0 CH3CHO+OH<=>CH2CHO+H2O 1.720E+005 2.400 815.0 CH3CO(+M)<=>CH3+CO(+M) 1.070E+012 0.630 16900.0 LOW/ 5.650E+018 -0.970 14600.0/ TROE/ 6.290E-001 8.730E+009 5.520E+000 7.600E+007/ CH3CO+H<=>CH2CO+H2 2.000E+013 0.000 0.0 CH3CO+O<=>CH2CO+OH 2.000E+013 0.000 0.0 CH3CO+CH3<=>CH2CO+CH4 5.000E+013 0.000 0.0 CH3CO+O2<=>CH3CO3 1.200E+011 0.000 -1100.0 CH3CO3+HO2<=>CH3CO3H+O2 1.750E+010 0.000 -3275.0 H2O2+CH3CO3<=>HO2+CH3CO3H 2.410E+012 0.000 9936.0 CH4+CH3CO3<=>CH3+CH3CO3H 1.810E+011 0.000 18480.0 CH2O+CH3CO3<=>HCO+CH3CO3H 1.990E+012 0.000 11660.0 C2H6+CH3CO3<=>C2H5+CH3CO3H 1.700E+013 0.000 20460.0 CH3CO3H<=>CH3CO2+OH 5.010E+014 0.000 40150.0 CH3CO2+M<=>CH3+CO2+M 4.400E+015 0.000 10500.0 CH2CHO(+M)<=>CH2CO+H(+M) 1.430E+015 -0.150 45600.0 LOW/ 6.000E+029 -3.800 43423.9/ TROE/ 9.850E-001 3.930E+002 9.800E+009 5.000E+009/ CH2CHO(+M)<=>CH3+CO(+M) 2.930E+012 0.290 40300.0 LOW/ 9.520E+033 -5.070 41300.0/ TROE/ 7.130E-017 1.150E+003 4.990E+009 1.790E+009/ CH2CHO+O2<=>O2CH2CHO 1.580E+077 -21.900 19350.0 PLOG/ 0.0100 1.580E+077 -21.900 19350.0/ PLOG/ 0.1000 3.880E+069 -18.840 19240.0/ PLOG/ 1.0000 7.800E+059 -15.400 17650.0/ PLOG/ 10.0000 3.050E+050 -12.200 15630.0/ CH2CHO+O2<=>CH2CO+HO2 1.880E+005 2.370 23730.0 PLOG/ 0.0100 1.880E+005 2.370 23730.0/ PLOG/ 0.1000 1.880E+005 2.370 27370.0/ PLOG/ 1.0000 2.510E+005 2.330 23800.0/ PLOG/ 10.0000 7.050E+007 1.630 25290.0/ CH2CHO+O2=>CH2O+CO+OH 2.680E+017 -1.840 6530.0 PLOG/ 0.0100 2.680E+017 -1.840 6530.0/ PLOG/ 0.1000 1.520E+020 -2.580 8980.0/ PLOG/ 1.0000 1.650E+019 -2.220 10340.0/ PLOG/ 10.0000 8.953E+013 -0.600 10120.0/ CH2CHO+O2<=>HO2CH2CO 3.640E+065 -21.870 19020.0 PLOG/ 0.0100 3.640E+065 -21.870 19020.0/ PLOG/ 0.1000 3.640E+058 -19.000 19090.0/ PLOG/ 1.0000 6.650E+048 -15.550 17460.0/ PLOG/ 10.0000 4.800E+038 -12.140 14960.0/ O2CH2CHO<=>HO2CH2CO 8.270E+030 -6.650 24500.0 PLOG/ 0.0100 8.270E+030 -6.650 24500.0/ PLOG/ 0.1000 1.730E+026 -4.990 23760.0/ PLOG/ 1.0000 9.030E+019 -2.920 22170.0/ PLOG/ 10.0000 1.430E+016 -1.670 21210.0/ O2CH2CHO<=>CH2CO+HO2 2.050E+040 -13.310 52150.0 PLOG/ 0.0100 2.050E+040 -13.310 52150.0/ PLOG/ 0.1000 5.720E+045 -14.000 52200.0/ PLOG/ 1.0000 4.160E+055 -15.760 55080.0/ PLOG/ 10.0000 1.120E+061 -16.040 60010.0/ HO2CH2CO=>CO+CH2O+OH 2.360E+017 -2.950 8100.0 PLOG/ 0.0100 2.360E+017 -2.950 8100.0/ PLOG/ 0.1000 2.380E+018 -2.950 8100.0/ PLOG/ 1.0000 2.510E+019 -2.950 8110.0/ PLOG/ 10.0000 4.160E+020 -3.020 8240.0/ HO2CH2CO<=>CH2CO+HO2 1.120E+007 -3.760 21680.0 PLOG/ 0.0100 1.120E+007 -3.760 21680.0/ PLOG/ 0.1000 1.100E+008 -3.760 21680.0/ PLOG/ 1.0000 9.200E+008 -3.730 21630.0/ PLOG/ 10.0000 2.090E+009 -3.550 21220.0/ CH2+CO(+M)<=>CH2CO(+M) 8.100E+011 0.000 0.0 LOW/ 2.690E+033 -5.110 7095.0/ TROE/ 5.907E-001 2.750E+002 1.226E+003 5.185E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ CH3CO(+M)<=>CH2CO+H(+M) 9.413E+007 1.917 44987.2 LOW/ 1.516E+051 -10.270 55390.0/ TROE/ 6.009E-001 8.103E+009 6.677E+002 5.000E+009/ CH2CO+H<=>HCCO+H2 1.401E+015 -0.171 8783.2 CH2CO+H<=>CH3+CO 7.704E+013 -0.171 4183.2 CH2CO+O<=>CH2+CO2 1.750E+012 0.000 1350.0 CH2CO+O<=>HCCO+OH 1.000E+013 0.000 8000.0 CH2CO+OH<=>HCCO+H2O 1.000E+013 0.000 2000.0 CH2CO+OH<=>CH2OH+CO 2.000E+012 0.000 -1010.0 CH2CO+CH3<=>C2H5+CO 4.769E+004 2.312 9468.0 CH2(S)+CH2CO<=>C2H4+CO 1.600E+014 0.000 0.0 HCCO+OH=>H2+CO+CO 1.000E+014 0.000 0.0 HCCO+O=>H+CO+CO 8.000E+013 0.000 0.0 HCCO+H<=>CH2(S)+CO 1.000E+014 0.000 0.0 HCCO+O2=>OH+CO+CO 1.910E+011 -0.020 1020.0 HCCO+O2=>CO2+CO+H 4.780E+012 -0.142 1150.0 CH+CO+M<=>HCCO+M 7.570E+022 -1.900 0.0 CH+CH2O<=>H+CH2CO 9.460E+013 0.000 -515.0 CH+HCCO<=>CO+C2H2 5.000E+013 0.000 0.0 C2H3+H(+M)<=>C2H4(+M) 6.080E+012 0.270 280.0 LOW/ 1.400E+030 -3.860 3320.0/ TROE/ 7.820E-001 2.075E+002 2.663E+003 6.095E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ C2H4(+M)<=>H2+H2CC(+M) 8.000E+012 0.440 88770.0 LOW/ 7.000E+050 -9.310 99860.0/ TROE/ 7.345E-001 1.800E+002 1.035E+003 5.417E+003/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ AR/ 0.70/ C2H4+H<=>C2H3+H2 5.070E+007 1.930 12950.0 C2H4+O<=>CH3+HCO 7.453E+006 1.880 183.0 C2H4+O<=>CH2CHO+H 6.098E+006 1.880 183.0 C2H4+OH<=>C2H3+H2O 2.230E+004 2.745 2215.5 C2H4+OH<=>CH3+CH2O 5.350E+000 2.920 -1732.7 PLOG/ 0.0100 5.350E+000 2.920 -1732.7/ PLOG/ 0.0250 3.190E+001 2.710 -1172.3/ PLOG/ 0.1000 5.550E+002 2.360 -180.8/ PLOG/ 1.0000 1.780E+005 1.680 2060.5/ PLOG/ 10.0000 2.370E+009 0.560 6006.7/ PLOG/ 100.0000 2.760E+013 -0.500 11455.1/ C2H4+OH<=>CH3CHO+H 2.370E-007 5.300 -2050.6 PLOG/ 0.0100 2.370E-007 5.300 -2050.6/ PLOG/ 0.0250 8.730E-005 4.570 -618.0/ PLOG/ 0.1000 4.030E-001 3.540 1881.7/ PLOG/ 1.0000 2.380E-002 3.910 1722.7/ PLOG/ 10.0000 8.250E+008 1.010 10507.3/ PLOG/ 100.0000 6.800E+009 0.810 13867.3/ C2H4+OH<=>C2H3OH+H 1.040E+004 2.600 4121.0 PLOG/ 0.0100 1.040E+004 2.600 4121.0/ PLOG/ 0.0250 1.070E+004 2.600 4129.0/ PLOG/ 0.1000 1.520E+004 2.560 4238.3/ PLOG/ 1.0000 3.190E+005 2.190 5255.6/ PLOG/ 10.0000 1.940E+008 1.430 7828.8/ PLOG/ 100.0000 8.550E+010 0.750 11490.8/ C2H4+OH<=>PC2H4OH 1.740E+043 -10.461 7698.7 PLOG/ 0.0100 1.740E+043 -10.461 7698.7/ PLOG/ 0.0250 3.250E+037 -8.629 5214.7/ PLOG/ 0.1000 1.840E+035 -7.750 4908.9/ PLOG/ 1.0000 2.560E+036 -7.752 6946.1/ PLOG/ 10.0000 3.700E+033 -6.573 7605.9/ PLOG/ 100.0000 1.120E+026 -4.101 5757.0/ C2H3OH+O2<=>CH2CHO+HO2 5.310E+011 0.210 39830.0 C2H3OH+O<=>CH2CHO+OH 1.875E+006 1.900 -860.0 C2H3OH+OH<=>CH2CHO+H2O 3.330E+009 1.100 540.5 C2H3OH+CH3<=>CH2CHO+CH4 2.030E-008 5.900 1052.0 C2H3OH+CH3O2<=>CH2CHO+CH3O2H 3.400E+003 2.500 8922.0 C2H3OH+H<=>CH2CHO+H2 1.480E+003 3.077 7220.0 C2H3OH+H<=>C2H2OH+H2 2.470E+007 2.030 15200.0 C2H3OH+H<=>PC2H4OH 3.010E+008 1.577 3670.0 C2H3OH+HO2<=>CH3CHO+HO2 1.490E+005 1.670 6810.0 C2H3OH<=>CH3CHO 7.420E+046 -10.560 67420.0 PLOG/ 0.1000 7.420E+046 -10.560 67420.0/ PLOG/ 1.0000 4.420E+042 -9.090 67069.2/ PLOG/ 100.0000 2.900E+027 -4.350 61612.9/ C2H4+CH3<=>C2H3+CH4 6.620E+000 3.700 9500.0 C2H4+O2<=>C2H3+HO2 4.220E+013 0.000 57623.1 C2H4+CH3O<=>C2H3+CH3OH 1.200E+011 0.000 6750.0 C2H4+CH3O2<=>C2H3+CH3O2H 8.590E+000 3.754 27132.0 C2H4+C2H5O2<=>C2H3+C2H5O2H 8.590E+000 3.754 27132.0 C2H4+CH3CO3<=>C2H3+CH3CO3H 1.130E+013 0.000 30430.0 C2H4+CH3O2<=>C2H4O1-2+CH3O 2.820E+012 0.000 17110.0 C2H4+C2H5O2<=>C2H4O1-2+C2H5O 2.820E+012 0.000 17110.0 C2H4+HO2<=>C2H4O1-2+OH 5.575E+011 0.000 17190.0 CH+CH4<=>C2H4+H 6.000E+013 0.000 0.0 CH2(S)+CH3<=>C2H4+H 2.000E+013 0.000 0.0 C2H2+H(+M)<=>C2H3(+M) 1.710E+010 1.266 2709.0 LOW/ 6.346E+031 -4.664 3780.0/ TROE/ 7.880E-001 -1.020E+004 1.000E-030/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ C2H3+O2<=>CH2O+HCO 1.700E+029 -5.312 6503.1 C2H3+O2<=>CH2CHO+O 7.000E+014 -0.611 5262.4 C2H3+O2=>H+CO+CH2O 5.190E+015 -1.260 3312.6 CH3+C2H3<=>CH4+C2H2 3.920E+011 0.000 0.0 C2H3+H<=>C2H2+H2 9.000E+013 0.000 0.0 C2H3+H<=>H2CC+H2 6.000E+013 0.000 0.0 C2H3+OH<=>C2H2+H2O 3.011E+013 0.000 0.0 C2H3+C2H3<=>C2H2+C2H4 9.600E+011 0.000 0.0 C2H+H(+M)<=>C2H2(+M) 1.000E+017 0.000 0.0 LOW/ 3.750E+033 -4.800 1900.0/ TROE/ 6.460E-001 1.320E+002 1.315E+003 5.566E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ C2H+O<=>CH+CO 5.000E+013 0.000 0.0 C2H+OH<=>H+HCCO 2.000E+013 0.000 0.0 C2H+O2<=>HCO+CO 5.000E+013 0.000 1500.0 C2H+H2<=>H+C2H2 4.900E+005 2.500 560.0 C2H2(+M)<=>H2CC(+M) 8.000E+014 -0.520 50750.0 LOW/ 2.450E+015 -0.640 49700.0/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ C2H2/ 2.50/ C2H4/ 2.50/ C2H2+O<=>CH2+CO 7.395E+008 1.280 2472.0 C2H2+O<=>HCCO+H 2.958E+009 1.280 2472.0 C2H2+OH<=>C2H+H2O 2.632E+006 2.140 17060.0 C2H2+OH<=>HCCOH+H 2.800E+005 2.280 12420.0 PLOG/ 0.0100 2.800E+005 2.280 12420.0/ PLOG/ 0.0250 7.467E+005 2.160 12550.0/ PLOG/ 0.1000 1.776E+006 2.040 12670.0/ PLOG/ 1.0000 2.415E+006 2.000 12710.0/ PLOG/ 10.0000 3.210E+006 1.970 12810.0/ PLOG/ 100.0000 7.347E+006 1.890 13600.0/ C2H2+OH<=>CH2CO+H 1.578E+003 2.560 -844.5 PLOG/ 0.0100 1.578E+003 2.560 -844.5/ PLOG/ 0.0250 1.518E+004 2.280 -292.1/ PLOG/ 0.1000 3.017E+005 1.920 598.1/ PLOG/ 1.0000 7.528E+006 1.550 2106.0/ PLOG/ 10.0000 5.101E+006 1.650 3400.0/ PLOG/ 100.0000 1.457E+004 2.450 4477.0/ C2H2+OH<=>CH3+CO 4.757E+005 1.680 -329.8 PLOG/ 0.0100 4.757E+005 1.680 -329.8/ PLOG/ 0.0250 4.372E+006 1.400 226.5/ PLOG/ 0.1000 7.648E+007 1.050 1115.0/ PLOG/ 1.0000 1.277E+009 0.730 2579.0/ PLOG/ 10.0000 4.312E+008 0.920 3736.0/ PLOG/ 100.0000 8.250E+005 1.770 4697.0/ C2H2+OH<=>C2H2OH 3.913E+032 -7.126 5824.0 PLOG/ 0.0100 3.913E+032 -7.126 5824.0/ PLOG/ 0.0250 1.067E+032 -6.847 5508.0/ PLOG/ 0.1000 1.646E+032 -6.717 5822.0/ PLOG/ 1.0000 1.387E+031 -6.087 6348.0/ PLOG/ 10.0000 2.892E+029 -5.288 7055.0/ PLOG/ 100.0000 1.367E+025 -3.754 6543.0/ C2H2+HCO<=>C2H3+CO 1.000E+007 2.000 6000.0 C2H2+CH2<=>C3H3+H 1.200E+013 0.000 6620.0 C2H2+CH2(S)<=>C3H3+H 2.000E+013 0.000 0.0 C2H2+HCCO<=>C3H3+CO 1.000E+011 0.000 3000.0 H2CC+H<=>C2H2+H 1.000E+014 0.000 0.0 H2CC+OH<=>CH2CO+H 2.000E+013 0.000 0.0 H2CC+O2<=>HCO+HCO 1.000E+013 0.000 0.0 H+HCCOH<=>H+CH2CO 1.000E+013 0.000 0.0 C2H5OH<=>C2H4+H2O 3.410E+059 -14.200 83672.6 PLOG/ 0.0010 3.410E+059 -14.200 83672.6/ PLOG/ 0.0100 2.620E+057 -13.300 85262.2/ PLOG/ 0.1000 1.650E+052 -11.500 84745.6/ PLOG/ 1.0000 5.230E+043 -8.900 81506.7/ PLOG/ 10.0000 4.590E+032 -5.600 76062.4/ PLOG/ 100.0000 3.840E+020 -2.060 69465.5/ C2H5OH<=>CH3+CH2OH 1.200E+054 -12.900 100005.7 PLOG/ 0.0010 1.200E+054 -12.900 100005.7/ PLOG/ 0.0100 5.180E+059 -14.000 99906.4/ PLOG/ 0.1000 1.620E+066 -15.300 105390.5/ PLOG/ 1.0000 5.550E+064 -14.500 106183.0/ PLOG/ 10.0000 1.550E+058 -12.300 105768.0/ PLOG/ 100.0000 1.780E+047 -8.960 101058.8/ C2H5OH<=>C2H5+OH 8.100E+046 -11.300 111053.4 PLOG/ 0.0010 8.100E+046 -11.300 111053.4/ PLOG/ 0.0100 1.860E+056 -13.500 107238.4/ PLOG/ 0.1000 4.650E+063 -15.000 109622.8/ PLOG/ 1.0000 4.460E+065 -14.900 112345.0/ PLOG/ 10.0000 2.790E+061 -13.400 113080.2/ PLOG/ 100.0000 6.170E+051 -10.300 109940.7/ C2H5OH+O2<=>PC2H4OH+HO2 2.000E+013 0.000 52800.0 C2H5OH+O2<=>SC2H4OH+HO2 1.500E+013 0.000 50150.0 C2H5OH+H<=>SC2H4OH+H2 8.790E+004 2.680 2910.0 C2H5OH+H<=>PC2H4OH+H2 5.310E+004 2.810 7490.0 C2H5OH+H<=>C2H5O+H2 9.450E+002 3.140 8701.1 C2H5OH+OH<=>SC2H4OH+H2O 7.170E+004 2.540 -1534.0 C2H5OH+OH<=>PC2H4OH+H2O 5.700E+000 3.380 -2394.3 C2H5OH+OH<=>C2H5O+H2O 5.810E-003 4.280 -3560.0 C2H5OH+HO2<=>SC2H4OH+H2O2 3.500E-005 5.260 7475.1 C2H5OH+HO2<=>PC2H4OH+H2O2 3.986E-002 4.300 15333.0 C2H5OH+HO2<=>C2H5O+H2O2 6.470E-007 5.300 10533.1 C2H5OH+CH3O2<=>PC2H4OH+CH3O2H 1.230E+004 2.550 15750.0 C2H5OH+CH3O2<=>SC2H4OH+CH3O2H 8.200E+003 2.550 10750.0 C2H5OH+CH3O2<=>C2H5O+CH3O2H 2.500E+012 0.000 24000.0 C2H5OH+O<=>PC2H4OH+OH 9.690E+002 3.230 4658.0 C2H5OH+O<=>SC2H4OH+OH 1.450E+005 2.470 876.0 C2H5OH+O<=>C2H5O+OH 1.460E-003 4.730 1727.0 C2H5OH+CH3<=>PC2H4OH+CH4 3.300E+002 3.300 12290.0 C2H5OH+CH3<=>SC2H4OH+CH4 1.993E+001 3.370 7634.0 C2H5OH+CH3<=>C2H5O+CH4 2.035E+000 3.570 7721.0 C2H5OH+C2H5<=>PC2H4OH+C2H6 5.000E+010 0.000 13400.0 C2H5OH+C2H5<=>SC2H4OH+C2H6 5.000E+010 0.000 10400.0 SC2H4OH<=>CH3CHO+H 5.690E+052 -13.380 45049.0 PLOG/ 0.0010 5.690E+052 -13.380 45049.0/ PLOG/ 0.0100 3.290E+056 -14.120 48129.0/ PLOG/ 0.1000 8.580E+057 -14.160 50743.0/ PLOG/ 1.0000 5.360E+055 -13.150 51886.0/ PLOG/ 10.0000 1.660E+048 -10.640 50297.0/ PLOG/ 20.0000 8.260E+044 -9.590 49218.0/ PLOG/ 50.0000 1.010E+040 -8.060 47439.0/ PLOG/ 100.0000 1.100E+036 -6.840 45899.0/ SC2H4OH<=>C2H3OH+H 5.400E+046 -11.630 44323.0 PLOG/ 0.0010 5.400E+046 -11.630 44323.0/ PLOG/ 0.0100 1.210E+051 -12.550 47240.0/ PLOG/ 0.1000 2.870E+054 -13.150 50702.0/ PLOG/ 1.0000 3.790E+053 -12.510 52560.0/ PLOG/ 10.0000 6.330E+046 -10.200 51441.0/ PLOG/ 20.0000 3.870E+043 -9.170 50440.0/ PLOG/ 50.0000 5.080E+038 -7.650 48713.0/ PLOG/ 100.0000 5.120E+034 -6.410 47182.0/ SC2H4OH<=>C2H5O 5.480E+045 -11.630 44328.0 PLOG/ 0.0010 5.480E+045 -11.630 44328.0/ PLOG/ 0.0100 2.540E+049 -12.370 46445.0/ PLOG/ 0.1000 1.650E+054 -13.400 50330.0/ PLOG/ 1.0000 1.810E+055 -13.310 53132.0/ PLOG/ 10.0000 4.580E+049 -11.320 52714.0/ PLOG/ 20.0000 4.110E+046 -10.330 51834.0/ PLOG/ 50.0000 6.680E+041 -8.830 50202.0/ PLOG/ 100.0000 6.540E+037 -7.580 48697.0/ SC2H4OH<=>PC2H4OH 2.650E+036 -8.860 51019.0 PLOG/ 0.0010 2.650E+036 -8.860 51019.0/ PLOG/ 0.0100 3.560E+037 -8.890 51114.0/ PLOG/ 0.1000 4.140E+039 -9.190 51912.0/ PLOG/ 1.0000 5.820E+044 -10.340 55296.0/ PLOG/ 10.0000 4.260E+048 -11.060 59458.0/ PLOG/ 20.0000 8.840E+047 -10.740 59901.0/ PLOG/ 50.0000 2.230E+045 -9.840 59604.0/ PLOG/ 100.0000 1.700E+042 -8.830 58737.0/ O2C2H4OH<=>PC2H4OH+O2 3.900E+016 -1.000 30000.0 O2C2H4OH=>OH+CH2O+CH2O 3.125E+009 0.000 18900.0 SC2H4OH+O2<=>CH3CHO+HO2 5.260E+017 -1.638 869.0 PLOG/ 0.0100 5.260E+017 -1.637 838.0/ PLOG/ 0.1000 5.260E+017 -1.637 838.0/ PLOG/ 1.0000 5.280E+017 -1.638 839.0/ PLOG/ 10.0000 1.540E+018 -1.771 1120.0/ PLOG/ 100.0000 3.780E+020 -2.429 3090.0/ SC2H4OH+O2<=>C2H3OH+HO2 5.512E+003 2.495 -414.0 PLOG/ 0.0100 5.120E+002 2.496 -414.0/ PLOG/ 0.1000 5.330E+002 2.490 -402.0/ PLOG/ 1.0000 7.620E+002 2.446 -296.0/ PLOG/ 10.0000 8.920E+003 2.146 470.0/ PLOG/ 100.0000 4.380E+005 1.699 2330.0/ CH3COCH3<=>CH3CO+CH3 2.050E+058 -12.796 100030.1 PLOG/ 0.0100 2.050E+058 -12.796 100030.1/ PLOG/ 0.1000 3.300E+051 -10.574 98221.2/ PLOG/ 1.0000 1.310E+042 -7.657 94660.6/ PLOG/ 10.0000 2.160E+033 -4.989 90916.5/ PLOG/ 100.0000 9.400E+028 -3.669 89022.8/ CH3COCH3+OH<=>CH3COCH2+H2O 1.250E+005 2.483 445.0 CH3COCH3+H<=>CH3COCH2+H2 9.800E+005 2.430 5160.0 CH3COCH3+O<=>CH3COCH2+OH 5.130E+011 0.211 4890.0 CH3COCH3+CH3<=>CH3COCH2+CH4 3.960E+011 0.000 9784.0 CH3COCH3+CH3O<=>CH3COCH2+CH3OH 4.340E+011 0.000 6460.0 CH3COCH3+O2<=>CH3COCH2+HO2 6.030E+013 0.000 48500.0 CH3COCH3+HO2<=>CH3COCH2+H2O2 1.700E+013 0.000 20460.0 CH3COCH3+CH3O2<=>CH3COCH2+CH3O2H 1.700E+013 0.000 20460.0 CH2CO+CH3<=>CH3COCH2 1.760E+004 2.480 6130.0 CH3COCH2+O2<=>CH3COCH2O2 1.200E+011 0.000 -1100.0 CH3COCH3+CH3COCH2O2<=>CH3COCH2+C3KET21 1.000E+011 0.000 5000.0 CH2O+CH3COCH2O2<=>HCO+C3KET21 1.288E+011 0.000 9000.0 HO2+CH3COCH2O2<=>C3KET21+O2 1.000E+012 0.000 0.0 C2H3+HCO<=>C2H3CHO 1.810E+013 0.000 0.0 C2H3CHO+H<=>C2H3CO+H2 1.340E+013 0.000 3300.0 C2H3CHO+O<=>C2H3CO+OH 5.940E+012 0.000 1868.0 C2H3CHO+OH<=>C2H3CO+H2O 9.240E+006 1.500 -962.0 C2H3CHO+O2<=>C2H3CO+HO2 1.005E+013 0.000 40700.0 C2H3CHO+HO2<=>C2H3CO+H2O2 3.010E+012 0.000 11920.0 C2H3CHO+CH3<=>C2H3CO+CH4 2.608E+006 1.780 5911.0 C2H3CHO+C2H3<=>C2H3CO+C2H4 1.740E+012 0.000 8440.0 C2H3CHO+CH3O<=>C2H3CO+CH3OH 1.000E+012 0.000 3300.0 C2H3CHO+CH3O2<=>C2H3CO+CH3O2H 3.010E+012 0.000 11920.0 C2H3+CO<=>C2H3CO 1.510E+011 0.000 4810.0 C2H5+HCO<=>C2H5CHO 1.810E+013 0.000 0.0 C2H5CHO+H<=>C2H5CO+H2 4.000E+013 0.000 4200.0 C2H5CHO+O<=>C2H5CO+OH 5.000E+012 0.000 1790.0 C2H5CHO+OH<=>C2H5CO+H2O 2.690E+010 0.760 -340.0 C2H5CHO+CH3<=>C2H5CO+CH4 2.608E+006 1.780 5911.0 C2H5CHO+HO2<=>C2H5CO+H2O2 2.800E+012 0.000 13600.0 C2H5CHO+CH3O<=>C2H5CO+CH3OH 1.000E+012 0.000 3300.0 C2H5CHO+CH3O2<=>C2H5CO+CH3O2H 3.010E+012 0.000 11920.0 C2H5CHO+C2H5<=>C2H5CO+C2H6 1.000E+012 0.000 8000.0 C2H5CHO+C2H5O<=>C2H5CO+C2H5OH 6.026E+011 0.000 3300.0 C2H5CHO+C2H5O2<=>C2H5CO+C2H5O2H 3.010E+012 0.000 11920.0 C2H5CHO+O2<=>C2H5CO+HO2 1.005E+013 0.000 40700.0 C2H5CHO+CH3CO3<=>C2H5CO+CH3CO3H 3.010E+012 0.000 11920.0 C2H5CHO+C2H3<=>C2H5CO+C2H4 1.700E+012 0.000 8440.0 C2H5+CO<=>C2H5CO 1.510E+011 0.000 4810.0 CH3OCH3(+M)<=>CH3+CH3O(+M) 4.380E+021 -1.570 83890.0 LOW/ 7.520E+015 0.000 42790.0/ TROE/ 4.540E-001 1.000E-030 2.510E+003/ CH3OCH3+OH<=>CH3OCH2+H2O 6.324E+006 2.000 -651.7 CH3OCH3+H<=>CH3OCH2+H2 7.721E+006 2.090 3384.0 CH3OCH3+O<=>CH3OCH2+OH 7.750E+008 1.360 2250.0 CH3OCH3+HO2<=>CH3OCH2+H2O2 8.670E+002 3.010 12090.0 CH3OCH3+CH3O2<=>CH3OCH2+CH3O2H 3.120E+002 3.120 13190.0 CH3OCH3+CH3<=>CH3OCH2+CH4 1.445E-006 5.730 5700.0 CH3OCH3+O2<=>CH3OCH2+HO2 4.100E+013 0.000 44910.0 CH3OCH3+CH3O<=>CH3OCH2+CH3OH 6.020E+011 0.000 4074.0 CH3OCH3+CH3OCH2O2<=>CH3OCH2+CH3OCH2O2H 5.000E+012 0.000 17690.0 CH3OCH3+O2CHO<=>CH3OCH2+HO2CHO 4.425E+004 2.600 13910.0 CH3OCH3+OCHO<=>CH3OCH2+HOCHO 1.000E+013 0.000 17690.0 CH3OCH2<=>CH2O+CH3 1.600E+013 0.000 25500.0 CH3OCH2+CH3O<=>CH3OCH3+CH2O 2.410E+013 0.000 0.0 CH3OCH2+CH2O<=>CH3OCH3+HCO 5.490E+003 2.800 5862.0 CH3OCH2+CH3CHO<=>CH3OCH3+CH3CO 1.260E+012 0.000 8499.0 CH3OCH2+O2<=>CH3OCH2O2 2.000E+012 0.000 0.0 CH3OCH2O2+CH2O<=>CH3OCH2O2H+HCO 1.000E+012 0.000 11660.0 CH3OCH2O2+CH3CHO<=>CH3OCH2O2H+CH3CO 2.800E+012 0.000 13600.0 CH3OCH2O2+CH3OCH2O2=>O2+CH3OCH2O+CH3OCH2O 1.547E+023 -4.500 0.0 CH3OCH2O+OH<=>CH3OCH2O2H 2.000E+013 0.000 0.0 CH3O+CH2O<=>CH3OCH2O 1.000E+011 0.000 7960.0 CH3OCH2O+O2<=>CH3OCHO+HO2 5.000E+010 0.000 500.0 CH3OCHO+H<=>CH3OCH2O 1.000E+013 0.000 7838.0 CH3OCH2O2<=>CH2OCH2O2H 6.000E+010 0.000 21580.0 CH2OCH2O2H=>OH+CH2O+CH2O 1.500E+013 0.000 20760.0 CH2OCH2O2H+O2<=>O2CH2OCH2O2H 7.000E+011 0.000 0.0 O2CH2OCH2O2H<=>HO2CH2OCHO+OH 4.000E+010 0.000 18580.0 HO2CH2OCHO<=>OCH2OCHO+OH 2.000E+016 0.000 40500.0 CH2O+OCHO<=>OCH2OCHO 1.250E+011 0.000 11900.0 OCH2OCHO<=>HOCH2OCO 1.000E+011 0.000 14000.0 HOCH2O+CO<=>HOCH2OCO 1.500E+011 0.000 4800.0 CH2OH+CO2<=>HOCH2OCO 1.500E+011 0.000 35720.0 CH2OCHO+H<=>CH3OCHO 1.000E+014 0.000 0.0 CH3OCO+H<=>CH3OCHO 1.000E+014 0.000 0.0 CH3OCHO(+M)<=>CH3OH+CO(+M) 1.000E+014 0.000 62500.0 LOW/ 6.143E+060 -12.070 75400.0/ TROE/ 7.800E-001 8.280E+009 4.389E+002 6.700E+008/ CH3O+HCO<=>CH3OCHO 3.000E+013 0.000 0.0 CH3+OCHO<=>CH3OCHO 1.000E+013 0.000 0.0 CH3OCHO+O2<=>CH3OCO+HO2 1.000E+013 0.000 49700.0 CH3OCHO+O2<=>CH2OCHO+HO2 2.050E+013 0.000 52000.0 CH3OCHO+OH<=>CH3OCO+H2O 1.580E+007 1.800 934.0 CH3OCHO+OH<=>CH2OCHO+H2O 5.270E+009 0.970 1586.0 CH3OCHO+HO2<=>CH3OCO+H2O2 4.820E+003 2.600 13910.0 CH3OCHO+HO2<=>CH2OCHO+H2O2 2.380E+004 2.550 16490.0 CH3OCHO+O<=>CH3OCO+OH 2.755E+005 2.450 2830.0 CH3OCHO+O<=>CH2OCHO+OH 9.800E+005 2.430 4750.0 CH3OCHO+H<=>CH3OCO+H2 6.500E+005 2.400 4471.0 CH3OCHO+H<=>CH2OCHO+H2 6.650E+005 2.540 6756.0 CH3OCHO+CH3<=>CH3OCO+CH4 7.550E-001 3.460 5481.0 CH3OCHO+CH3<=>CH2OCHO+CH4 4.520E-001 3.650 7154.0 CH3OCHO+CH3O<=>CH3OCO+CH3OH 5.480E+011 0.000 5000.0 CH3OCHO+CH3O<=>CH2OCHO+CH3OH 2.170E+011 0.000 6458.0 CH3OCHO+CH3O2<=>CH3OCO+CH3O2H 4.820E+003 2.600 13910.0 CH3OCHO+CH3O2<=>CH2OCHO+CH3O2H 2.380E+004 2.550 16490.0 CH3OCHO+HCO<=>CH3OCO+CH2O 5.400E+006 1.900 17010.0 CH3OCHO+HCO<=>CH2OCHO+CH2O 1.025E+005 2.500 18430.0 CH3OCO<=>CH2OCHO 1.629E+012 -0.180 40670.0 CH3+CO2<=>CH3OCO 4.760E+007 1.540 34700.0 CH3O+CO<=>CH3OCO 1.550E+006 2.020 5730.0 CH2O+HCO<=>CH2OCHO 1.500E+011 0.000 11900.0 C3H8(+M)<=>CH3+C2H5(+M) 1.290E+037 -5.840 97380.0 LOW/ 5.640E+074 -15.740 98714.0/ TROE/ 3.100E-001 5.000E+001 3.000E+003 9.000E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ NC3H7+H<=>C3H8 1.000E+014 0.000 0.0 IC3H7+H<=>C3H8 1.000E+014 0.000 0.0 C3H8+O2<=>IC3H7+HO2 2.000E+013 0.000 49640.0 C3H8+O2<=>NC3H7+HO2 6.000E+013 0.000 52290.0 H+C3H8<=>H2+IC3H7 1.300E+006 2.400 4471.0 H+C3H8<=>H2+NC3H7 3.490E+005 2.690 6450.0 C3H8+O<=>IC3H7+OH 5.490E+005 2.500 3140.0 C3H8+O<=>NC3H7+OH 3.710E+006 2.400 5505.0 C3H8+OH<=>NC3H7+H2O 1.054E+010 0.970 1586.0 C3H8+OH<=>IC3H7+H2O 4.670E+007 1.610 -35.0 C3H8+HO2<=>IC3H7+H2O2 6.320E+001 3.370 13720.0 C3H8+HO2<=>NC3H7+H2O2 4.080E+001 3.590 17160.0 CH3+C3H8<=>CH4+IC3H7 6.400E+004 2.170 7520.0 CH3+C3H8<=>CH4+NC3H7 9.040E-001 3.650 7154.0 IC3H7+C3H8<=>NC3H7+C3H8 3.000E+010 0.000 12900.0 C2H3+C3H8<=>C2H4+IC3H7 1.000E+011 0.000 10400.0 C2H3+C3H8<=>C2H4+NC3H7 1.000E+011 0.000 10400.0 C2H5+C3H8<=>C2H6+IC3H7 1.000E+011 0.000 10400.0 C2H5+C3H8<=>C2H6+NC3H7 1.000E+011 0.000 10400.0 C3H8+C3H5-A<=>NC3H7+C3H6 7.940E+011 0.000 20500.0 C3H8+C3H5-A<=>IC3H7+C3H6 7.940E+011 0.000 16200.0 C3H8+CH3O<=>NC3H7+CH3OH 3.000E+011 0.000 7000.0 C3H8+CH3O<=>IC3H7+CH3OH 3.000E+011 0.000 7000.0 CH3O2+C3H8<=>CH3O2H+NC3H7 1.386E+000 3.970 18280.0 CH3O2+C3H8<=>CH3O2H+IC3H7 1.019E+001 3.580 14810.0 C2H5O2+C3H8<=>C2H5O2H+NC3H7 1.386E+000 3.970 18280.0 C2H5O2+C3H8<=>C2H5O2H+IC3H7 1.019E+001 3.580 14810.0 NC3H7O2+C3H8<=>NC3H7O2H+NC3H7 1.700E+013 0.000 20460.0 NC3H7O2+C3H8<=>NC3H7O2H+IC3H7 2.000E+012 0.000 17000.0 IC3H7O2+C3H8<=>IC3H7O2H+NC3H7 1.700E+013 0.000 20460.0 IC3H7O2+C3H8<=>IC3H7O2H+IC3H7 2.000E+012 0.000 17000.0 C3H8+CH3CO3<=>IC3H7+CH3CO3H 2.000E+012 0.000 17000.0 C3H8+CH3CO3<=>NC3H7+CH3CO3H 1.700E+013 0.000 20460.0 C3H8+O2CHO<=>NC3H7+HO2CHO 5.520E+004 2.550 16480.0 C3H8+O2CHO<=>IC3H7+HO2CHO 1.475E+004 2.600 13910.0 H+C3H6<=>IC3H7 4.240E+011 0.510 1230.0 IC3H7+H<=>C2H5+CH3 2.000E+013 0.000 0.0 IC3H7+O2<=>C3H6+HO2 4.500E-019 0.000 5020.0 IC3H7+OH<=>C3H6+H2O 2.410E+013 0.000 0.0 IC3H7+O<=>CH3COCH3+H 4.818E+013 0.000 0.0 IC3H7+O<=>CH3CHO+CH3 4.818E+013 0.000 0.0 CH3+C2H4<=>NC3H7 1.760E+004 2.480 6130.0 H+C3H6<=>NC3H7 2.500E+011 0.510 2620.0 NC3H7+O2<=>C3H6+HO2 3.000E-019 0.000 3000.0 C2H5CHO+NC3H7<=>C2H5CO+C3H8 1.700E+012 0.000 8440.0 C2H5CHO+IC3H7<=>C2H5CO+C3H8 1.700E+012 0.000 8440.0 C2H5CHO+C3H5-A<=>C2H5CO+C3H6 1.700E+012 0.000 8440.0 C2H3+CH3(+M)<=>C3H6(+M) 2.500E+013 0.000 0.0 LOW/ 4.270E+058 -11.940 9769.8/ TROE/ 1.750E-001 1.341E+003 6.000E+004 1.014E+004/ C3H5-A+H(+M)<=>C3H6(+M) 2.000E+014 0.000 0.0 LOW/ 1.330E+060 -12.000 5967.8/ TROE/ 2.000E-002 1.097E+003 1.097E+003 6.860E+003/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ AR/ 0.70/ C3H6<=>C3H5-S+H 7.710E+069 -16.090 140000.0 C3H6<=>C3H5-T+H 5.620E+071 -16.580 139300.0 C3H6+O<=>C2H5+HCO 1.580E+007 1.760 -1216.0 C3H6+O=>CH2CO+CH3+H 2.500E+007 1.760 76.0 C3H6+O=>CH3CHCO+H+H 2.500E+007 1.760 76.0 C3H6+O<=>C3H5-A+OH 5.240E+011 0.700 5884.0 C3H6+O<=>C3H5-S+OH 1.200E+011 0.700 8959.0 C3H6+O<=>C3H5-T+OH 6.030E+010 0.700 7632.0 C3H6+OH<=>C3H5-A+H2O 1.970E+006 2.200 540.0 C3H6+OH<=>C3H5-S+H2O 2.110E+006 2.000 2778.0 C3H6+OH<=>C3H5-T+H2O 1.110E+006 2.000 1451.0 C3H6+HO2<=>C3H5-A+H2O2 2.700E+004 2.500 12340.0 C3H6+HO2<=>C3H5-S+H2O2 1.800E+004 2.500 27620.0 C3H6+HO2<=>C3H5-T+H2O2 9.000E+003 2.500 23590.0 C3H6+H<=>C3H5-A+H2 1.730E+005 2.500 2492.0 C3H6+H<=>C3H5-S+H2 8.040E+005 2.500 12280.0 C3H6+H<=>C3H5-T+H2 4.050E+005 2.500 9794.0 C3H6+H<=>C2H4+CH3 8.800E+016 -1.050 6461.0 PLOG/ 0.1000 8.800E+016 -1.050 6461.0/ PLOG/ 1.0000 8.000E+021 -2.390 11180.0/ PLOG/ 10.0000 3.300E+024 -3.040 15610.0/ C3H6+O2<=>C3H5-A+HO2 4.000E+012 0.000 39900.0 C3H6+O2<=>C3H5-S+HO2 2.000E+012 0.000 62900.0 C3H6+O2<=>C3H5-T+HO2 1.400E+012 0.000 60700.0 C3H6+CH3<=>C3H5-A+CH4 2.210E+000 3.500 5675.0 C3H6+CH3<=>C3H5-S+CH4 1.348E+000 3.500 12850.0 C3H6+CH3<=>C3H5-T+CH4 8.400E-001 3.500 11660.0 C3H6+C2H5<=>C3H5-A+C2H6 1.000E+011 0.000 9800.0 C3H6+CH3CO3<=>C3H5-A+CH3CO3H 3.240E+011 0.000 14900.0 C3H6+CH3O2<=>C3H5-A+CH3O2H 3.240E+011 0.000 14900.0 C3H6+HO2<=>C3H6O1-2+OH 1.290E+012 0.000 14900.0 C3H6+C2H5O2<=>C3H5-A+C2H5O2H 3.240E+011 0.000 14900.0 C3H6+NC3H7O2<=>C3H5-A+NC3H7O2H 3.240E+011 0.000 14900.0 C3H6+IC3H7O2<=>C3H5-A+IC3H7O2H 3.240E+011 0.000 14900.0 C3H6+OH<=>C3H6OH 9.930E+011 0.000 -960.0 C3H6OH+O2<=>HOC3H6O2 1.200E+011 0.000 -1100.0 HOC3H6O2=>CH3CHO+CH2O+OH 1.250E+010 0.000 18900.0 C2H2+CH3<=>C3H5-A 8.200E+053 -13.320 33200.0 PLOG/ 0.1000 8.200E+053 -13.320 33200.0/ PLOG/ 1.0000 2.680E+053 -12.820 35730.0/ PLOG/ 2.0000 3.640E+052 -12.460 36127.0/ PLOG/ 5.0000 1.040E+051 -11.890 36476.0/ PLOG/ 10.0000 4.400E+049 -11.400 36700.0/ PLOG/ 100.0000 3.800E+044 -9.630 37600.0/ C3H4-A+H<=>C3H5-A 9.600E+061 -14.670 26000.0 PLOG/ 0.1000 9.600E+061 -14.670 26000.0/ PLOG/ 1.0000 1.520E+059 -13.540 26949.0/ PLOG/ 2.0000 3.780E+057 -12.980 26785.0/ PLOG/ 5.0000 7.340E+054 -12.090 26187.0/ PLOG/ 10.0000 2.400E+052 -11.300 25400.0/ PLOG/ 100.0000 6.900E+041 -8.060 21300.0/ C3H5-A+HO2<=>C3H5O+OH 7.000E+012 0.000 -1000.0 C3H5-A+CH3O2<=>C3H5O+CH3O 7.000E+012 0.000 -1000.0 C3H5-A+H<=>C3H4-A+H2 1.232E+003 3.035 2582.0 C3H5-A+O<=>C2H3CHO+H 6.000E+013 0.000 0.0 C3H5-A+OH=>C2H3CHO+H+H 5.300E+037 -6.710 29306.0 PLOG/ 0.1000 5.300E+037 -6.710 29306.0/ PLOG/ 1.0000 4.200E+032 -5.160 30126.0/ PLOG/ 10.0000 1.600E+020 -1.560 26330.0/ C3H5-A+OH<=>C3H4-A+H2O 6.000E+012 0.000 0.0 C3H5-A+CH3<=>C3H4-A+CH4 3.000E+012 -0.320 -131.0 C3H5-A+C2H5<=>C2H6+C3H4-A 4.000E+011 0.000 0.0 C3H5-A+C2H5<=>C2H4+C3H6 4.000E+011 0.000 0.0 C3H5-A+C2H3<=>C2H4+C3H4-A 1.000E+012 0.000 0.0 C3H5-A+C3H5-A<=>C3H4-A+C3H6 8.430E+010 0.000 -262.0 C3H5-A+O2<=>C3H4-A+HO2 4.990E+015 -1.400 22428.0 PLOG/ 1.0000 4.990E+015 -1.400 22428.0/ PLOG/ 10.0000 2.180E+021 -2.850 30755.0/ C3H5-A+O2<=>CH3CO+CH2O 1.190E+015 -1.010 20128.0 PLOG/ 1.0000 1.190E+015 -1.010 20128.0/ PLOG/ 10.0000 7.140E+015 -1.210 21046.0/ C3H5-A+O2<=>C2H3CHO+OH 1.820E+013 -0.410 22859.0 PLOG/ 1.0000 1.820E+013 -0.410 22859.0/ PLOG/ 10.0000 2.470E+013 -0.450 23017.0/ C3H5-A+HCO<=>C3H6+CO 6.000E+013 0.000 0.0 C2H3+CH3<=>C3H5-A+H 1.500E+024 -2.830 18618.0 C3H5-A<=>C3H5-T 3.900E+059 -15.420 75400.0 PLOG/ 0.1000 3.900E+059 -15.420 75400.0/ PLOG/ 1.0000 7.060E+056 -14.080 75868.0/ PLOG/ 2.0000 4.800E+055 -13.590 75949.0/ PLOG/ 5.0000 4.860E+053 -12.810 75883.0/ PLOG/ 10.0000 6.400E+051 -12.120 75700.0/ PLOG/ 100.0000 2.800E+043 -9.270 74000.0/ C3H5-A<=>C3H5-S 1.300E+055 -14.530 73800.0 PLOG/ 0.1000 1.300E+055 -14.530 73800.0/ PLOG/ 1.0000 5.000E+051 -13.020 73300.0/ PLOG/ 10.0000 9.700E+048 -11.730 73700.0/ PLOG/ 100.0000 4.860E+044 -9.840 73400.0/ C2H2+CH3<=>C3H5-S 1.400E+032 -7.140 10000.0 PLOG/ 0.1000 1.400E+032 -7.140 10000.0/ PLOG/ 1.0000 3.200E+035 -7.760 13300.0/ PLOG/ 10.0000 2.400E+038 -8.210 17100.0/ PLOG/ 100.0000 1.400E+039 -8.060 20200.0/ C3H5-S+O2<=>CH3CHO+HCO 1.000E+011 0.000 0.0 C3H5-S+H<=>C3H4-A+H2 3.333E+012 0.000 0.0 C3H5-S+CH3<=>C3H4-A+CH4 1.000E+011 0.000 0.0 C2H2+CH3<=>C3H5-T 6.800E+020 -4.160 18000.0 PLOG/ 0.1000 6.800E+020 -4.160 18000.0/ PLOG/ 1.0000 4.990E+022 -4.390 18850.0/ PLOG/ 2.0000 6.000E+023 -4.600 19571.0/ PLOG/ 5.0000 7.310E+025 -5.060 21150.0/ PLOG/ 10.0000 9.300E+027 -5.550 22900.0/ PLOG/ 100.0000 3.800E+036 -7.580 31300.0/ C3H4-A+H<=>C3H5-T 9.200E+038 -8.650 7000.0 PLOG/ 0.1000 9.200E+038 -8.650 7000.0/ PLOG/ 1.0000 9.460E+042 -9.430 11190.0/ PLOG/ 2.0000 8.470E+043 -9.590 12462.0/ PLOG/ 5.0000 6.980E+044 -9.700 14032.0/ PLOG/ 10.0000 1.500E+045 -9.690 15100.0/ PLOG/ 100.0000 1.800E+043 -8.780 16800.0/ C3H4-P+H<=>C3H5-T 4.600E+044 -10.210 10200.0 PLOG/ 0.1000 4.600E+044 -10.210 10200.0/ PLOG/ 1.0000 1.660E+047 -10.580 13690.0/ PLOG/ 2.0000 5.040E+047 -10.610 14707.0/ PLOG/ 5.0000 9.620E+047 -10.550 15910.0/ PLOG/ 10.0000 7.000E+047 -10.400 16600.0/ PLOG/ 100.0000 3.200E+044 -9.110 17400.0/ C3H5-S+H<=>C3H4-P+H2 3.340E+012 0.000 0.0 C3H5-S+O<=>C2H4+HCO 6.000E+013 0.000 0.0 C3H5-S+OH=>C2H4+HCO+H 5.000E+012 0.000 0.0 C3H5-S+HO2=>C2H4+HCO+OH 2.000E+013 0.000 0.0 C3H5-S+HCO<=>C3H6+CO 9.000E+013 0.000 0.0 C3H5-S+CH3<=>C3H4-P+CH4 1.000E+011 0.000 0.0 C3H5-T<=>C3H5-S 1.600E+044 -12.160 52200.0 PLOG/ 0.1000 1.600E+044 -12.160 52200.0/ PLOG/ 1.0000 1.500E+048 -12.710 53900.0/ PLOG/ 10.0000 5.100E+052 -13.370 57200.0/ PLOG/ 100.0000 5.800E+051 -12.430 59200.0/ C3H4-A+H<=>C3H5-S 1.100E+030 -6.520 15200.0 PLOG/ 0.1000 1.100E+030 -6.520 15200.0/ PLOG/ 1.0000 5.400E+029 -6.090 16300.0/ PLOG/ 10.0000 2.600E+031 -6.230 18700.0/ PLOG/ 100.0000 3.200E+031 -5.880 21500.0/ C3H4-A+C3H4-A<=>C3H5-A+C3H3 5.000E+014 0.000 64746.7 C3H5-T+O2<=>C3H4-A+HO2 1.890E+030 -5.590 15540.0 C3H5-T+O2<=>CH3COCH2+O 3.810E+017 -1.360 5580.0 C3H5-T+O2<=>CH3CO+CH2O 1.000E+011 0.000 0.0 C3H5-T+H<=>C3H4-P+H2 3.340E+012 0.000 0.0 C3H5-T+CH3<=>C3H4-P+CH4 1.000E+011 0.000 0.0 C3H5-T+O<=>CH3+CH2CO 6.000E+013 0.000 0.0 C3H5-T+OH=>CH3+CH2CO+H 5.000E+012 0.000 0.0 C3H5-T+HO2=>CH3+CH2CO+OH 2.000E+013 0.000 0.0 C3H5-T+HCO<=>C3H6+CO 9.000E+013 0.000 0.0 C3H4-P<=>C3H4-A 6.400E+061 -14.590 88200.0 PLOG/ 0.1000 6.400E+061 -14.590 88200.0/ PLOG/ 0.4000 5.810E+062 -14.630 91211.0/ PLOG/ 1.0000 5.150E+060 -13.930 91117.0/ PLOG/ 2.0000 7.640E+059 -13.590 91817.0/ PLOG/ 5.0000 3.120E+058 -13.070 92680.0/ PLOG/ 10.0000 1.900E+057 -12.620 93300.0/ PLOG/ 100.0000 1.400E+052 -10.860 95400.0/ C3H3+HO2<=>C3H4-A+O2 3.000E+011 0.000 0.0 C3H4-A+HO2=>CH2CO+CH2+OH 4.000E+012 0.000 19000.0 C3H4-A+OH<=>CH2CO+CH3 3.120E+012 0.000 -397.0 C3H4-A+OH<=>C3H3+H2O 5.300E+006 2.000 2000.0 C3H4-A+O<=>C2H4+CO 2.000E+007 1.800 1000.0 C3H4-A+O<=>C2H2+CH2O 3.000E-003 4.610 -4243.0 C3H4-A+H<=>C3H3+H2 1.300E+006 2.000 5500.0 C3H4-A+CH3<=>C3H3+CH4 1.300E+012 0.000 7700.0 C3H4-A+C3H5-A<=>C3H3+C3H6 2.000E+011 0.000 7700.0 C3H4-A+C2H<=>C2H2+C3H3 1.000E+013 0.000 0.0 C3H4-P<=>CC3H4 3.400E+046 -10.970 68900.0 PLOG/ 0.1000 3.400E+046 -10.970 68900.0/ PLOG/ 0.4000 2.840E+045 -10.450 69284.0/ PLOG/ 1.0000 1.200E+044 -9.920 69250.0/ PLOG/ 2.0000 5.470E+042 -9.430 69089.0/ PLOG/ 5.0000 3.920E+040 -8.690 68706.0/ PLOG/ 10.0000 5.300E+038 -8.060 68300.0/ PLOG/ 100.0000 2.800E+031 -5.690 66400.0/ C3H4-P+H<=>C3H4-A+H 2.300E+015 -0.260 7600.0 PLOG/ 0.1000 2.300E+015 -0.260 7600.0/ PLOG/ 1.0000 6.270E+017 -0.910 10079.0/ PLOG/ 2.0000 1.500E+018 -1.000 10756.0/ PLOG/ 5.0000 1.930E+018 -1.010 11523.0/ PLOG/ 10.0000 3.100E+022 -2.180 14800.0/ PLOG/ 100.0000 6.400E+027 -3.580 21200.0/ C3H4-P+H<=>C3H5-S 1.000E+025 -5.000 1800.0 PLOG/ 0.1000 1.000E+025 -5.000 1800.0/ PLOG/ 1.0000 5.500E+028 -5.740 4300.0/ PLOG/ 10.0000 1.000E+034 -6.880 8900.0/ PLOG/ 100.0000 9.700E+037 -7.630 13800.0/ C3H4-P+H<=>C3H5-A 1.100E+060 -14.560 28100.0 PLOG/ 0.1000 1.100E+060 -14.560 28100.0/ PLOG/ 1.0000 4.910E+060 -14.370 31644.0/ PLOG/ 2.0000 3.040E+060 -14.190 32642.0/ PLOG/ 5.0000 9.020E+059 -13.890 33953.0/ PLOG/ 10.0000 2.200E+059 -13.610 34900.0/ PLOG/ 100.0000 1.600E+055 -12.070 37500.0/ C3H4-P+H<=>C3H3+H2 1.300E+006 2.000 5500.0 C3H4-P+C3H3<=>C3H4-A+C3H3 6.140E+006 1.740 10450.0 C3H4-P+O<=>HCCO+CH3 7.300E+012 0.000 2250.0 C3H4-P+O<=>C2H4+CO 1.000E+013 0.000 2250.0 C3H4-P+OH<=>C3H3+H2O 1.000E+006 2.000 100.0 C3H4-P+C2H<=>C2H2+C3H3 1.000E+013 0.000 0.0 C3H4-P+CH3<=>C3H3+CH4 1.800E+012 0.000 7700.0 C2H2+CH3<=>C3H4-P+H 4.500E+006 1.860 11600.0 PLOG/ 0.1000 4.500E+006 1.860 11600.0/ PLOG/ 1.0000 2.560E+009 1.100 13644.0/ PLOG/ 2.0000 2.070E+010 0.850 14415.0/ PLOG/ 5.0000 2.510E+011 0.560 15453.0/ PLOG/ 10.0000 1.100E+012 0.390 16200.0/ PLOG/ 100.0000 2.100E+012 0.370 18100.0/ CC3H4<=>C3H4-A 2.300E+039 -8.810 47800.0 PLOG/ 0.1000 2.300E+039 -8.810 47800.0/ PLOG/ 0.4000 7.590E+040 -9.070 48831.0/ PLOG/ 1.0000 4.890E+041 -9.170 49594.0/ PLOG/ 2.0000 8.810E+041 -9.150 50073.0/ PLOG/ 5.0000 4.330E+041 -8.930 50475.0/ PLOG/ 10.0000 7.200E+040 -8.600 50600.0/ PLOG/ 100.0000 1.600E+035 -6.640 49500.0/ C3H3+H<=>C3H4-P 1.500E+013 0.000 0.0 C3H3+H<=>C3H4-A 2.500E+012 0.000 0.0 C2H+CH3<=>C3H4-P 8.000E+013 0.000 0.0 C3H3+HO2<=>C3H4-P+O2 2.500E+012 0.000 0.0 C3H4-P+HO2=>C2H4+CO+OH 3.000E+012 0.000 19000.0 C3H4-P+OH<=>CH2CO+CH3 5.000E-004 4.500 -1000.0 C3H4-P+O<=>C2H3+HCO 3.200E+012 0.000 2010.0 C3H4-P+O<=>C3H3+OH 7.650E+008 1.500 8600.0 C3H4-P+C2H3<=>C3H3+C2H4 1.000E+012 0.000 7700.0 C3H4-P+C3H5-A<=>C3H3+C3H6 1.000E+012 0.000 7700.0 C3H3+O<=>CH2O+C2H 2.000E+013 0.000 0.0 C3H3+O2<=>CH2CO+HCO 3.000E+010 0.000 2868.0 C3H3+HO2=>OH+CO+C2H3 8.000E+011 0.000 0.0 C3H3+HCO<=>C3H4-A+CO 2.500E+013 0.000 0.0 C3H3+HCO<=>C3H4-P+CO 2.500E+013 0.000 0.0 C2H5+C2H<=>C3H3+CH3 1.810E+013 0.000 0.0 C3H4-A+HO2=>C2H4+CO+OH 1.000E+012 0.000 14000.0 C3H4-A+HO2<=>C3H3+H2O2 3.000E+013 0.000 14000.0 C2H2+CH3<=>C3H4-A+H 2.400E+009 0.910 20700.0 PLOG/ 0.1000 2.400E+009 0.910 20700.0/ PLOG/ 1.0000 5.140E+009 0.860 22153.0/ PLOG/ 2.0000 1.330E+010 0.750 22811.0/ PLOG/ 5.0000 9.200E+010 0.540 23950.0/ PLOG/ 10.0000 5.100E+011 0.350 25000.0/ PLOG/ 100.0000 7.300E+012 0.110 28500.0/ CH3CHCO+OH<=>C2H5+CO2 1.730E+012 0.000 -1010.0 CH3CHCO+OH<=>SC2H4OH+CO 2.000E+012 0.000 -1010.0 CH3CHCO+H<=>C2H5+CO 4.400E+012 0.000 1459.0 CH3CHCO+O<=>CH3CHO+CO 3.200E+012 0.000 -437.0 NC3H7+HO2<=>NC3H7O+OH 7.000E+012 0.000 -1000.0 IC3H7+HO2<=>IC3H7O+OH 7.000E+012 0.000 -1000.0 CH3O2+NC3H7<=>CH3O+NC3H7O 7.000E+012 0.000 -1000.0 CH3O2+IC3H7<=>CH3O+IC3H7O 7.000E+012 0.000 -1000.0 NC3H7+O2<=>NC3H7O2 4.520E+012 0.000 0.0 IC3H7+O2<=>IC3H7O2 7.540E+012 0.000 0.0 NC3H7O2+CH2O<=>NC3H7O2H+HCO 5.600E+012 0.000 13600.0 NC3H7O2+CH3CHO<=>NC3H7O2H+CH3CO 2.800E+012 0.000 13600.0 IC3H7O2+CH2O<=>IC3H7O2H+HCO 5.600E+012 0.000 13600.0 IC3H7O2+CH3CHO<=>IC3H7O2H+CH3CO 2.800E+012 0.000 13600.0 NC3H7O2+HO2<=>NC3H7O2H+O2 1.750E+010 0.000 -3275.0 IC3H7O2+HO2<=>IC3H7O2H+O2 1.750E+010 0.000 -3275.0 C2H4+NC3H7O2<=>C2H3+NC3H7O2H 1.130E+013 0.000 30430.0 C2H4+IC3H7O2<=>C2H3+IC3H7O2H 1.130E+013 0.000 30430.0 CH3OH+NC3H7O2<=>CH2OH+NC3H7O2H 6.300E+012 0.000 19360.0 CH3OH+IC3H7O2<=>CH2OH+IC3H7O2H 6.300E+012 0.000 19360.0 C2H3CHO+NC3H7O2<=>C2H3CO+NC3H7O2H 2.800E+012 0.000 13600.0 C2H3CHO+IC3H7O2<=>C2H3CO+IC3H7O2H 2.800E+012 0.000 13600.0 CH4+NC3H7O2<=>CH3+NC3H7O2H 1.120E+013 0.000 24640.0 CH4+IC3H7O2<=>CH3+IC3H7O2H 1.120E+013 0.000 24640.0 NC3H7O2+CH3O2=>NC3H7O+CH3O+O2 1.400E+016 -1.610 1860.0 IC3H7O2+CH3O2=>IC3H7O+CH3O+O2 1.400E+016 -1.610 1860.0 H2+NC3H7O2<=>H+NC3H7O2H 3.010E+013 0.000 26030.0 H2+IC3H7O2<=>H+IC3H7O2H 3.010E+013 0.000 26030.0 IC3H7O2+C2H6<=>IC3H7O2H+C2H5 1.700E+013 0.000 20460.0 NC3H7O2+C2H6<=>NC3H7O2H+C2H5 1.700E+013 0.000 20460.0 IC3H7O2+C2H5CHO<=>IC3H7O2H+C2H5CO 2.000E+011 0.000 9500.0 NC3H7O2+C2H5CHO<=>NC3H7O2H+C2H5CO 2.000E+011 0.000 9500.0 IC3H7O2+CH3CO3=>IC3H7O+CH3CO2+O2 1.400E+016 -1.610 1860.0 NC3H7O2+CH3CO3=>NC3H7O+CH3CO2+O2 1.400E+016 -1.610 1860.0 IC3H7O2+C2H5O2=>IC3H7O+C2H5O+O2 1.400E+016 -1.610 1860.0 NC3H7O2+C2H5O2=>NC3H7O+C2H5O+O2 1.400E+016 -1.610 1860.0 IC3H7O2+IC3H7O2=>O2+IC3H7O+IC3H7O 1.400E+016 -1.610 1860.0 NC3H7O2+NC3H7O2=>O2+NC3H7O+NC3H7O 1.400E+016 -1.610 1860.0 IC3H7O2+NC3H7O2=>IC3H7O+NC3H7O+O2 1.400E+016 -1.610 1860.0 IC3H7O2+CH3<=>IC3H7O+CH3O 7.000E+012 0.000 -1000.0 IC3H7O2+C2H5<=>IC3H7O+C2H5O 7.000E+012 0.000 -1000.0 IC3H7O2+IC3H7<=>IC3H7O+IC3H7O 7.000E+012 0.000 -1000.0 IC3H7O2+NC3H7<=>IC3H7O+NC3H7O 7.000E+012 0.000 -1000.0 IC3H7O2+C3H5-A<=>IC3H7O+C3H5O 7.000E+012 0.000 -1000.0 NC3H7O2+CH3<=>NC3H7O+CH3O 7.000E+012 0.000 -1000.0 NC3H7O2+C2H5<=>NC3H7O+C2H5O 7.000E+012 0.000 -1000.0 NC3H7O2+IC3H7<=>NC3H7O+IC3H7O 7.000E+012 0.000 -1000.0 NC3H7O2+NC3H7<=>NC3H7O+NC3H7O 7.000E+012 0.000 -1000.0 NC3H7O2+C3H5-A<=>NC3H7O+C3H5O 7.000E+012 0.000 -1000.0 NC3H7O2H<=>NC3H7O+OH 1.500E+016 0.000 42500.0 IC3H7O+OH<=>IC3H7O2H 1.000E+015 -0.800 0.0 C2H5+CH2O<=>NC3H7O 1.000E+011 0.000 3496.0 C2H5CHO+H<=>NC3H7O 4.000E+012 0.000 6260.0 CH3+CH3CHO<=>IC3H7O 1.000E+011 0.000 9256.0 CH3COCH3+H<=>IC3H7O 2.000E+012 0.000 7270.0 IC3H7O+O2<=>CH3COCH3+HO2 9.090E+009 0.000 390.0 NC3H7O2<=>C3H6OOH1-2 6.000E+011 0.000 26850.0 NC3H7O2<=>C3H6OOH1-3 1.125E+011 0.000 24400.0 IC3H7O2<=>C3H6OOH2-1 1.800E+012 0.000 29400.0 IC3H7O2<=>C3H6OOH2-2 1.230E+035 -6.960 48880.0 C3H6OOH1-2<=>C3H6O1-2+OH 6.000E+011 0.000 22000.0 C3H6OOH1-3<=>C3H6O1-3+OH 7.500E+010 0.000 15250.0 C3H6OOH2-1<=>C3H6O1-2+OH 6.000E+011 0.000 22000.0 C3H6+HO2<=>C3H6OOH1-2 1.000E+011 0.000 11000.0 C3H6+HO2<=>C3H6OOH2-1 1.000E+011 0.000 11750.0 C3H6OOH1-3=>OH+CH2O+C2H4 3.035E+015 -0.790 27400.0 C3H6OOH2-1<=>C2H3OOH+CH3 6.540E+027 -5.140 38320.0 C3H6OOH1-2=>C2H4+CH2O+OH 1.310E+033 -7.010 48120.0 C3H6OOH2-2<=>CH3COCH3+OH 9.000E+014 0.000 1500.0 C3H6OOH1-2+O2<=>C3H6OOH1-2O2 5.000E+012 0.000 0.0 C3H6OOH1-3+O2<=>C3H6OOH1-3O2 4.520E+012 0.000 0.0 C3H6OOH2-1+O2<=>C3H6OOH2-1O2 4.520E+012 0.000 0.0 C3H6OOH1-2O2<=>C3KET12+OH 6.000E+011 0.000 26400.0 C3H6OOH1-3O2<=>C3KET13+OH 7.500E+010 0.000 21400.0 C3H6OOH2-1O2<=>C3KET21+OH 3.000E+011 0.000 23850.0 C3H6OOH2-1O2<=>C3H51-2,3OOH 1.125E+011 0.000 24400.0 C3H6OOH1-2O2<=>C3H51-2,3OOH 9.000E+011 0.000 29400.0 C3H51-2,3OOH<=>AC3H5OOH+HO2 2.560E+013 -0.490 17770.0 C3H6OOH1-3O2<=>C3H52-1,3OOH 6.000E+011 0.000 26850.0 C3H52-1,3OOH<=>AC3H5OOH+HO2 1.150E+014 -0.630 17250.0 C3KET12=>CH3CHO+HCO+OH 9.450E+015 0.000 43000.0 C3KET13=>CH2O+CH2CHO+OH 1.000E+016 0.000 43000.0 C3KET21=>CH2O+CH3CO+OH 1.000E+016 0.000 43000.0 C3H5O+OH<=>AC3H5OOH 2.000E+013 0.000 0.0 C3H5O<=>C2H3CHO+H 1.000E+014 0.000 29100.0 C2H3+CH2O<=>C3H5O 1.500E+011 0.000 10600.0 C3H5O+O2<=>C2H3CHO+HO2 1.000E+012 0.000 6000.0 C2H3OOH<=>CH2CHO+OH 8.400E+014 0.000 43000.0 C3H6O1-2<=>C2H4+CH2O 6.000E+014 0.000 60000.0 C3H6O1-2+OH=>CH2O+C2H3+H2O 5.000E+012 0.000 0.0 C3H6O1-2+H=>CH2O+C2H3+H2 2.630E+007 2.000 5000.0 C3H6O1-2+O=>CH2O+C2H3+OH 8.430E+013 0.000 5200.0 C3H6O1-2+HO2=>CH2O+C2H3+H2O2 1.000E+013 0.000 15000.0 C3H6O1-2+CH3O2=>CH2O+C2H3+CH3O2H 1.000E+013 0.000 19000.0 C3H6O1-2+CH3=>CH2O+C2H3+CH4 2.000E+011 0.000 10000.0 C3H6O1-3<=>C2H4+CH2O 6.000E+014 0.000 60000.0 C3H6O1-3+OH=>CH2O+C2H3+H2O 5.000E+012 0.000 0.0 C3H6O1-3+O=>CH2O+C2H3+OH 8.430E+013 0.000 5200.0 C3H6O1-3+H=>CH2O+C2H3+H2 2.630E+007 2.000 5000.0 C3H6O1-3+CH3O2=>CH2O+C2H3+CH3O2H 1.000E+013 0.000 19000.0 C3H6O1-3+HO2=>CH2O+C2H3+H2O2 1.000E+013 0.000 15000.0 C3H6O1-3+CH3=>CH2O+C2H3+CH4 2.000E+011 0.000 10000.0 IC3H7O2<=>C3H6+HO2 1.196E+043 -9.430 41530.0 NC3H7O2<=>C3H6+HO2 4.308E+036 -7.500 39510.0 C4H10(+M)<=>C2H5+C2H5(+M) 1.355E+037 -6.036 92929.0 LOW/ 4.720E+018 0.000 49578.0/ TROE/ 7.998E-002 1.000E-020 3.243E+004 4.858E+003/ C4H10(+M)<=>NC3H7+CH3(+M) 6.600E+052 -10.626 100330.0 LOW/ 5.340E+017 0.000 42959.0/ TROE/ 9.502E-002 1.000E-020 5.348E+003 4.326E+003/ PC4H9+H<=>C4H10 3.610E+013 0.000 0.0 SC4H9+H<=>C4H10 3.610E+013 0.000 0.0 C4H10+O2<=>PC4H9+HO2 6.000E+013 0.000 52340.0 C4H10+O2<=>SC4H9+HO2 4.000E+013 0.000 49800.0 C4H10+C3H5-A<=>PC4H9+C3H6 7.940E+011 0.000 20500.0 C4H10+C3H5-A<=>SC4H9+C3H6 3.160E+011 0.000 16400.0 C4H10+C2H5<=>PC4H9+C2H6 1.580E+011 0.000 12300.0 C4H10+C2H5<=>SC4H9+C2H6 1.000E+011 0.000 10400.0 C4H10+C2H3<=>PC4H9+C2H4 1.000E+012 0.000 18000.0 C4H10+C2H3<=>SC4H9+C2H4 8.000E+011 0.000 16800.0 C4H10+CH3<=>PC4H9+CH4 9.040E-001 3.650 7154.0 C4H10+CH3<=>SC4H9+CH4 3.020E+000 3.460 5481.0 C4H10+H<=>PC4H9+H2 3.490E+005 2.690 6450.0 C4H10+H<=>SC4H9+H2 2.600E+006 2.400 4471.0 C4H10+OH<=>PC4H9+H2O 1.054E+010 0.970 1586.0 C4H10+OH<=>SC4H9+H2O 9.340E+007 1.610 -35.0 C4H10+O<=>PC4H9+OH 1.130E+014 0.000 7850.0 C4H10+O<=>SC4H9+OH 5.620E+013 0.000 5200.0 C4H10+HO2<=>PC4H9+H2O2 4.080E+001 3.590 17160.0 C4H10+HO2<=>SC4H9+H2O2 1.264E+002 3.370 13720.0 C4H10+CH3O<=>PC4H9+CH3OH 3.000E+011 0.000 7000.0 C4H10+CH3O<=>SC4H9+CH3OH 6.000E+011 0.000 7000.0 C4H10+C2H5O<=>PC4H9+C2H5OH 3.000E+011 0.000 7000.0 C4H10+C2H5O<=>SC4H9+C2H5OH 6.000E+011 0.000 7000.0 C4H10+PC4H9<=>SC4H9+C4H10 1.000E+011 0.000 10400.0 C4H10+CH3CO3<=>PC4H9+CH3CO3H 1.700E+013 0.000 20460.0 C4H10+CH3CO3<=>SC4H9+CH3CO3H 1.120E+013 0.000 17700.0 C4H10+O2CHO<=>PC4H9+HO2CHO 1.680E+013 0.000 20440.0 C4H10+O2CHO<=>SC4H9+HO2CHO 1.120E+013 0.000 17690.0 CH3O2+C4H10<=>CH3O2H+PC4H9 1.386E+000 3.970 18280.0 CH3O2+C4H10<=>CH3O2H+SC4H9 2.037E+001 3.580 14810.0 C2H5O2+C4H10<=>C2H5O2H+PC4H9 4.080E+001 3.590 17160.0 C2H5O2+C4H10<=>C2H5O2H+SC4H9 1.264E+002 3.370 13720.0 NC3H7O2+C4H10<=>NC3H7O2H+PC4H9 1.700E+013 0.000 20460.0 NC3H7O2+C4H10<=>NC3H7O2H+SC4H9 1.120E+013 0.000 17700.0 IC3H7O2+C4H10<=>IC3H7O2H+PC4H9 1.700E+013 0.000 20460.0 IC3H7O2+C4H10<=>IC3H7O2H+SC4H9 1.120E+013 0.000 17700.0 PC4H9O2+C3H8<=>PC4H9O2H+NC3H7 1.700E+013 0.000 20460.0 PC4H9O2+C3H8<=>PC4H9O2H+IC3H7 2.000E+012 0.000 17000.0 PC4H9O2+C4H10<=>PC4H9O2H+PC4H9 1.700E+013 0.000 20460.0 PC4H9O2+C4H10<=>PC4H9O2H+SC4H9 1.120E+013 0.000 17700.0 SC4H9O2+C3H8<=>SC4H9O2H+NC3H7 1.700E+013 0.000 20460.0 SC4H9O2+C3H8<=>SC4H9O2H+IC3H7 2.000E+012 0.000 17000.0 SC4H9O2+C4H10<=>SC4H9O2H+PC4H9 1.700E+013 0.000 20460.0 SC4H9O2+C4H10<=>SC4H9O2H+SC4H9 1.120E+013 0.000 17700.0 PC4H9<=>SC4H9 3.560E+010 0.880 37300.0 DUP PC4H9<=>SC4H9 3.800E+010 0.670 36600.0 DUP C2H5+C2H4<=>PC4H9 1.320E+004 2.480 6130.0 C3H6+CH3<=>SC4H9 1.760E+004 2.480 6130.0 C4H8-1+H<=>PC4H9 2.500E+011 0.510 2620.0 C4H8-2+H<=>SC4H9 2.500E+011 0.510 2620.0 C4H8-1+H<=>SC4H9 4.240E+011 0.510 1230.0 PC4H9+O2<=>C4H8-1+HO2 8.370E-001 3.590 11960.0 SC4H9+O2<=>C4H8-1+HO2 5.350E-001 3.710 9322.0 SC4H9+O2<=>C4H8-2+HO2 1.070E+000 3.710 9322.0 C2H3+C2H5<=>C4H8-1 9.000E+012 0.000 0.0 C3H5-A+CH3(+M)<=>C4H8-1(+M) 1.000E+014 -0.320 -262.3 LOW/ 3.910E+060 -12.810 6250.0/ TROE/ 1.040E-001 1.606E+003 6.000E+004 6.118E+003/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ AR/ 0.70/ H+C4H71-3<=>C4H8-1 5.000E+013 0.000 0.0 C4H8-1+O2<=>C4H71-3+HO2 2.000E+013 0.000 37190.0 C4H8-1+O<=>C4H71-3+OH 1.750E+011 0.700 5884.0 C4H8-2+O<=>C4H71-3+OH 2.190E+011 0.810 7550.0 C4H8-1+H<=>C4H71-3+H2 1.730E+005 2.500 2492.0 C4H8-1+H<=>C4H71-4+H2 6.651E+005 2.540 6756.0 C4H8-1+OH<=>C4H71-1+H2O 9.000E+005 2.000 2500.0 C4H8-1+OH<=>C4H71-2+H2O 2.220E+006 2.000 1451.0 C4H8-1+OH<=>C4H71-3+H2O 3.120E+006 2.000 -298.0 C4H8-1+OH<=>C4H71-4+H2O 5.270E+009 0.970 1586.0 C4H8-1+CH3<=>C4H71-3+CH4 2.210E+000 3.500 5675.0 C4H8-1+CH3<=>C4H71-4+CH4 4.520E-001 3.650 7154.0 C4H8-1+HO2<=>C4H71-3+H2O2 2.700E+004 0.700 5884.0 C4H8-1+HO2<=>C4H71-4+H2O2 2.380E+003 2.550 16490.0 C4H8-1+CH3O2<=>C4H71-3+CH3O2H 2.700E+004 0.700 5884.0 C4H8-1+CH3O2<=>C4H71-4+CH3O2H 2.380E+003 2.550 16490.0 C4H8-1+CH3O<=>C4H71-3+CH3OH 4.000E+001 2.900 8609.0 C4H8-1+CH3O<=>C4H71-4+CH3OH 2.170E+011 0.000 6458.0 C4H8-1+CH3CO3<=>C4H71-3+CH3CO3H 1.000E+011 0.000 8000.0 C4H8-1+C3H5-A<=>C4H71-3+C3H6 7.900E+010 0.000 12400.0 C4H71-3+C4H71-3<=>C4H8-1+C4H6 1.600E+012 0.000 0.0 C4H8-1+C2H5O2<=>C4H71-3+C2H5O2H 1.400E+012 0.000 14900.0 C4H8-1+NC3H7O2<=>C4H71-3+NC3H7O2H 1.400E+012 0.000 14900.0 C4H8-1+IC3H7O2<=>C4H71-3+IC3H7O2H 1.400E+012 0.000 14900.0 C4H8-1+PC4H9O2<=>C4H71-3+PC4H9O2H 1.400E+012 0.000 14900.0 C4H8-1+SC4H9O2<=>C4H71-3+SC4H9O2H 1.400E+012 0.000 14900.0 C4H8-1+CH3O2<=>C4H8O1-2+CH3O 1.000E+012 0.000 14340.0 H+C4H71-3<=>C4H8-2 5.000E+013 0.000 0.0 C4H8-2+O2<=>C4H71-3+HO2 4.000E+013 0.000 39390.0 C4H8-2+H<=>C4H71-3+H2 4.440E+004 2.810 4414.0 C4H8-2+OH<=>C4H71-3+H2O 5.100E+008 1.400 1250.0 C4H8-2+CH3<=>C4H71-3+CH4 7.140E+000 3.570 7642.0 C4H8-2+HO2<=>C4H71-3+H2O2 5.940E+004 2.570 16140.0 C4H8-2+CH3O2<=>C4H71-3+CH3O2H 5.940E+004 2.570 16140.0 C4H8-2+CH3O<=>C4H71-3+CH3OH 1.800E+001 2.950 11990.0 C4H8-2+C2H5O2<=>C4H71-3+C2H5O2H 3.200E+012 0.000 14900.0 C4H8-2+NC3H7O2<=>C4H71-3+NC3H7O2H 3.200E+012 0.000 14900.0 C4H8-2+IC3H7O2<=>C4H71-3+IC3H7O2H 3.200E+012 0.000 14900.0 C4H8-2+PC4H9O2<=>C4H71-3+PC4H9O2H 3.200E+012 0.000 14900.0 C4H8-2+SC4H9O2<=>C4H71-3+SC4H9O2H 3.200E+012 0.000 14900.0 C4H8-1+HO2<=>C4H8O1-2+OH 1.000E+012 0.000 14340.0 C4H8-2+HO2<=>C4H8O2-3+OH 5.620E+011 0.000 12310.0 C4H8-2+CH3O2<=>C4H8O2-3+CH3O 5.620E+011 0.000 12310.0 C4H8-1+OH<=>PC4H8OH 4.750E+012 0.000 -782.0 C4H8-2+OH<=>SC4H8OH 4.750E+012 0.000 -782.0 PC4H8OH+O2<=>C4H8OH-1O2 2.000E+012 0.000 0.0 SC4H8OH+O2<=>C4H8OH-2O2 2.000E+012 0.000 0.0 C4H8OH-1O2=>C2H5CHO+CH2O+OH 1.000E+016 0.000 25000.0 C4H8OH-2O2=>OH+CH3CHO+CH3CHO 1.000E+016 0.000 25000.0 C2H2+C2H5<=>C4H71-1 2.000E+011 0.000 7800.0 C3H4-A+CH3<=>C4H71-2 2.000E+011 0.000 7800.0 C2H4+C2H3<=>C4H71-4 2.000E+011 0.000 7800.0 C3H4-P+CH3<=>C4H72-2 1.000E+011 0.000 7800.0 C4H6+H<=>C4H71-3 4.000E+013 0.000 1300.0 C4H71-3+C2H5<=>C4H8-1+C2H4 2.590E+012 0.000 -131.0 C4H71-3+CH3O<=>C4H8-1+CH2O 2.410E+013 0.000 0.0 C4H71-3+O<=>C2H3CHO+CH3 6.030E+013 0.000 0.0 C4H71-3+HO2<=>C4H7O+OH 9.640E+012 0.000 0.0 C4H71-3+CH3O2<=>C4H7O+CH3O 9.640E+012 0.000 0.0 C3H5-A+C4H71-3<=>C3H6+C4H6 6.310E+012 0.000 0.0 C4H71-3+O2<=>C4H6+HO2 1.000E+009 0.000 0.0 H+C4H71-3<=>C4H6+H2 3.160E+013 0.000 0.0 C2H5+C4H71-3<=>C4H6+C2H6 3.980E+012 0.000 0.0 C2H3+C4H71-3<=>C2H4+C4H6 3.980E+012 0.000 0.0 C4H71-3+C2H5O2<=>C4H7O+C2H5O 3.800E+012 0.000 -1200.0 IC3H7O2+C4H71-3<=>IC3H7O+C4H7O 3.800E+012 0.000 -1200.0 NC3H7O2+C4H71-3<=>NC3H7O+C4H7O 3.800E+012 0.000 -1200.0 C4H7O<=>CH3CHO+C2H3 7.940E+014 0.000 19000.0 C4H7O<=>C2H3CHO+CH3 7.940E+014 0.000 19000.0 C4H6<=>C4H5-I+H 5.700E+036 -6.270 112353.0 C4H6<=>C4H5-N+H 5.300E+044 -8.620 123608.0 C4H6<=>C4H4+H2 2.500E+015 0.000 94700.0 C4H6+H<=>C4H5-N+H2 1.330E+006 2.530 12240.0 C4H6+H<=>C4H5-I+H2 6.650E+005 2.530 9240.0 C4H6+H<=>C2H4+C2H3 1.460E+030 -4.340 21647.0 PLOG/ 1.0000 1.460E+030 -4.340 21647.0/ PLOG/ 10.0000 5.450E+030 -4.510 21877.0/ C4H6+H<=>C3H4-P+CH3 2.000E+012 0.000 7000.0 C4H6+H<=>C3H4-A+CH3 2.000E+012 0.000 7000.0 C4H6+O<=>C4H5-N+OH 7.500E+006 1.900 3740.0 C4H6+O<=>C4H5-I+OH 7.500E+006 1.900 3740.0 C4H6+O<=>C2H2+C2H4O1-2 1.000E+008 1.450 -860.0 C4H6+O<=>CH3CHCHCO+H 5.000E+007 1.450 -860.0 C4H6+O<=>CH2CHCHCHO+H 4.500E+008 1.450 -860.0 C4H6+OH<=>C4H5-N+H2O 6.200E+006 2.000 3430.0 C4H6+OH<=>C4H5-I+H2O 3.100E+006 2.000 430.0 C4H6+HO2<=>C4H6O25+OH 1.200E+012 0.000 14000.0 C4H6+HO2<=>C2H3CHOCH2+OH 4.800E+012 0.000 14000.0 C4H6+CH3<=>C4H5-N+CH4 2.000E+014 0.000 22800.0 C4H6+CH3<=>C4H5-I+CH4 1.000E+014 0.000 19800.0 C4H6+C2H3<=>C4H5-N+C2H4 5.000E+013 0.000 22800.0 C4H6+C2H3<=>C4H5-I+C2H4 2.500E+013 0.000 19800.0 C4H6+C3H3<=>C4H5-N+C3H4-A 1.000E+013 0.000 22500.0 C4H6+C3H3<=>C4H5-I+C3H4-A 5.000E+012 0.000 19500.0 C4H6+C3H5-A<=>C4H5-N+C3H6 1.000E+013 0.000 22500.0 C4H6+C3H5-A<=>C4H5-I+C3H6 5.000E+012 0.000 19500.0 C4H71-4<=>C4H6+H 2.480E+053 -12.300 52000.0 PLOG/ 1.0000 2.480E+053 -12.300 52000.0/ PLOG/ 10.0000 1.850E+048 -10.500 51770.0/ C2H3+C2H2<=>C4H4+H 7.200E+013 -0.480 6100.0 PLOG/ 0.0132 7.200E+013 -0.480 6100.0/ PLOG/ 0.0263 5.000E+014 -0.710 6700.0/ PLOG/ 0.1200 4.600E+016 -1.250 8400.0/ PLOG/ 1.0000 2.000E+018 -1.680 10600.0/ PLOG/ 10.0000 4.900E+016 -1.130 11800.0/ C2H3+C2H2<=>C4H5-N 1.100E+031 -7.140 5600.0 PLOG/ 0.0132 1.100E+031 -7.140 5600.0/ PLOG/ 0.0263 1.100E+032 -7.330 6200.0/ PLOG/ 0.1200 2.400E+031 -6.950 5600.0/ PLOG/ 1.0000 9.300E+038 -8.760 12000.0/ PLOG/ 10.0000 8.100E+037 -8.090 13400.0/ C2H3+C2H2<=>C4H5-I 5.000E+034 -8.420 7900.0 PLOG/ 0.0132 5.000E+034 -8.420 7900.0/ PLOG/ 0.0263 2.100E+036 -8.780 9100.0/ PLOG/ 0.1200 1.000E+037 -8.770 9800.0/ PLOG/ 1.0000 1.600E+046 -10.980 18600.0/ PLOG/ 10.0000 5.100E+053 -12.640 28800.0/ C2H3+C2H3<=>C4H6 7.000E+057 -13.820 17629.0 PLOG/ 0.0263 7.000E+057 -13.820 17629.0/ PLOG/ 0.1200 1.500E+052 -11.970 16056.0/ PLOG/ 1.0000 1.500E+042 -8.840 12483.0/ C2H3+C2H3<=>C4H5-I+H 1.500E+030 -4.950 12958.0 PLOG/ 0.0263 1.500E+030 -4.950 12958.0/ PLOG/ 0.1200 7.200E+028 -4.490 14273.0/ PLOG/ 1.0000 1.200E+022 -2.440 13654.0/ C2H3+C2H3<=>C4H5-N+H 1.100E+024 -3.280 12395.0 PLOG/ 0.0263 1.100E+024 -3.280 12395.0/ PLOG/ 0.1200 4.600E+024 -3.380 14650.0/ PLOG/ 1.0000 2.400E+020 -2.040 15361.0/ C4H5-N<=>C4H5-I 2.400E+060 -16.080 47500.0 PLOG/ 0.0132 2.400E+060 -16.080 47500.0/ PLOG/ 0.0263 1.300E+062 -16.380 49600.0/ PLOG/ 0.1200 4.900E+066 -17.260 55400.0/ PLOG/ 1.0000 1.500E+067 -16.890 59100.0/ PLOG/ 10.0000 2.000E+060 -14.460 58600.0/ C4H5-N+H<=>C4H5-I+H 3.100E+026 -3.350 17423.0 C4H5-N+H<=>C4H4+H2 1.500E+013 0.000 0.0 C4H5-N+OH<=>C4H4+H2O 2.000E+012 0.000 0.0 C4H5-N+HCO<=>C4H6+CO 5.000E+012 0.000 0.0 C4H5-N+HO2=>C2H3+CH2CO+OH 6.600E+012 0.000 0.0 C4H5-N+H2O2<=>C4H6+HO2 1.210E+010 0.000 -596.0 C4H5-N+HO2<=>C4H6+O2 6.000E+011 0.000 0.0 C4H5-N+O2<=>CH2CHCHCHO+O 3.000E+011 0.290 11.0 C4H5-N+O2<=>HCO+C2H3CHO 9.200E+016 -1.390 1010.0 C4H5-I+H<=>C4H4+H2 3.000E+013 0.000 0.0 C4H5-I+H<=>C3H3+CH3 2.000E+013 0.000 2000.0 C4H5-I+OH<=>C4H4+H2O 4.000E+012 0.000 0.0 C4H5-I+HCO<=>C4H6+CO 5.000E+012 0.000 0.0 C4H5-I+HO2<=>C4H6+O2 6.000E+011 0.000 0.0 C4H5-I+HO2=>C2H3+CH2CO+OH 6.600E+012 0.000 0.0 C4H5-I+H2O2<=>C4H6+HO2 1.210E+010 0.000 -596.0 C4H5-I+O2<=>CH2CO+CH2CHO 2.160E+010 0.000 2500.0 C4H5-2<=>C4H5-I 1.500E+067 -16.890 59100.0 C4H5-2+H<=>C4H5-I+H 3.100E+026 -3.350 17423.0 C4H5-2+HO2=>OH+C2H2+CH3CO 8.000E+011 0.000 0.0 C4H5-2+O2<=>CH3CO+CH2CO 2.160E+010 0.000 2500.0 C4H612<=>C4H5-I+H 4.200E+015 0.000 92600.0 C4H612+H<=>C4H6+H 2.000E+013 0.000 4000.0 C4H612+H<=>C4H5-I+H2 1.700E+005 2.500 2490.0 C4H612+H<=>C3H4-A+CH3 2.000E+013 0.000 2000.0 C4H612+H<=>C3H4-P+CH3 2.000E+013 0.000 2000.0 C4H612+CH3<=>C4H5-I+CH4 7.000E+013 0.000 18500.0 C4H612+O<=>CH2CO+C2H4 1.200E+008 1.650 327.0 C4H612+O<=>C4H5-I+OH 1.800E+011 0.700 5880.0 C4H612+OH<=>C4H5-I+H2O 3.100E+006 2.000 -298.0 C4H612<=>C4H6 3.000E+013 0.000 65000.0 C4H6-2<=>C4H6 3.000E+013 0.000 65000.0 C4H6-2<=>C4H612 3.000E+013 0.000 67000.0 C4H6-2+H<=>C4H612+H 2.000E+013 0.000 4000.0 C4H6-2+H<=>C4H5-2+H2 3.400E+005 2.500 2490.0 C4H6-2+H<=>CH3+C3H4-P 2.600E+005 2.500 1000.0 C4H6-2<=>H+C4H5-2 5.000E+015 0.000 87300.0 C4H6-2+CH3<=>C4H5-2+CH4 1.400E+014 0.000 18500.0 C2H3CHOCH2<=>C4H6O23 2.000E+014 0.000 50600.0 C4H6O23<=>CH3CHCHCHO 1.950E+013 0.000 49400.0 C4H6O23<=>C2H4+CH2CO 5.750E+015 0.000 69300.0 C4H6O23<=>C2H2+C2H4O1-2 1.000E+016 0.000 75800.0 C4H6O25<=>C4H4O+H2 5.300E+012 0.000 48500.0 C4H4O<=>CO+C3H4-P 1.780E+015 0.000 77500.0 C4H4O<=>C2H2+CH2CO 5.010E+014 0.000 77500.0 CH3CHCHCHO<=>C3H6+CO 3.900E+014 0.000 69000.0 CH3CHCHCHO+H<=>CH2CHCHCHO+H2 1.700E+005 2.500 2490.0 CH3CHCHCHO+H<=>CH3CHCHCO+H2 1.000E+005 2.500 2490.0 CH3CHCHCHO+H<=>CH3+C2H3CHO 4.000E+021 -2.390 11180.0 CH3CHCHCHO+H<=>C3H6+HCO 4.000E+021 -2.390 11180.0 CH3CHCHCHO+CH3<=>CH2CHCHCHO+CH4 2.100E+000 3.500 5675.0 CH3CHCHCHO+CH3<=>CH3CHCHCO+CH4 1.100E+000 3.500 5675.0 CH3CHCHCHO+C2H3<=>CH2CHCHCHO+C2H4 2.210E+000 3.500 4682.0 CH3CHCHCHO+C2H3<=>CH3CHCHCO+C2H4 1.110E+000 3.500 4682.0 CH3CHCHCO<=>C3H5-S+CO 1.000E+014 0.000 30000.0 CH3CHCHCO+H<=>CH3CHCHCHO 1.000E+014 0.000 0.0 CH2CHCHCHO<=>C3H5-A+CO 1.000E+014 0.000 25000.0 CH2CHCHCHO+H<=>CH3CHCHCHO 1.000E+014 0.000 0.0 C4H4+H<=>C4H5-N 1.200E+051 -12.570 12300.0 PLOG/ 0.0132 1.200E+051 -12.570 12300.0/ PLOG/ 0.0263 4.200E+050 -12.340 12500.0/ PLOG/ 0.1200 1.100E+050 -11.940 13400.0/ PLOG/ 1.0000 1.300E+051 -11.920 16500.0/ PLOG/ 10.0000 6.200E+045 -10.080 15800.0/ C4H4+H<=>C4H5-I 6.100E+053 -13.190 14200.0 PLOG/ 0.0132 6.100E+053 -13.190 14200.0/ PLOG/ 0.0263 9.600E+052 -12.850 14300.0/ PLOG/ 0.1200 2.100E+052 -12.440 15500.0/ PLOG/ 1.0000 4.900E+051 -11.920 17700.0/ PLOG/ 10.0000 1.500E+048 -10.580 18800.0/ C4H4+H<=>C4H3-N+H2 6.650E+005 2.530 12240.0 C4H4+H<=>C4H3-I+H2 3.330E+005 2.530 9240.0 C4H4+OH<=>C4H3-N+H2O 3.100E+007 2.000 3430.0 C4H4+OH<=>C4H3-I+H2O 1.550E+007 2.000 430.0 C4H4+O<=>C3H3+HCO 6.000E+008 1.450 -860.0 C3H3+HCCO<=>C4H4+CO 2.500E+013 0.000 0.0 C3H3+CH<=>C4H3-I+H 5.000E+013 0.000 0.0 C3H3+CH2<=>C4H4+H 5.000E+013 0.000 0.0 C3H3+CH3(+M)<=>C4H612(+M) 1.500E+012 0.000 0.0 LOW/ 2.600E+057 -11.940 9770.0/ TROE/ 1.750E-001 1.341E+003 6.000E+004 9.770E+003/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ AR/ 0.70/ C2H2+C2H(+M)<=>C4H3-N(+M) 8.300E+010 0.899 -363.0 LOW/ 1.240E+031 -4.718 1871.0/ TROE/ 1.000E+000 1.000E+002 5.613E+003 1.339E+004/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ C2H2/ 2.50/ C2H4/ 2.50/ C4H3-N<=>C4H3-I 4.100E+043 -9.490 53000.0 C4H3-N+H<=>C4H3-I+H 2.500E+020 -1.670 10800.0 C4H3-N+H<=>C2H2+H2CC 6.300E+025 -3.340 10014.0 C4H3-N+H<=>C4H4 2.000E+047 -10.260 13070.0 C4H3-N+H<=>C4H2+H2 3.000E+013 0.000 0.0 C4H3-N+OH<=>C4H2+H2O 2.000E+012 0.000 0.0 C2H2+C2H(+M)<=>C4H3-I(+M) 8.300E+010 0.899 -363.0 LOW/ 1.240E+031 -4.718 1871.0/ TROE/ 1.000E+000 1.000E+002 5.613E+003 1.339E+004/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ C2H2/ 2.50/ C2H4/ 2.50/ C4H3-I+H<=>C2H2+H2CC 2.800E+023 -2.550 10780.0 C4H3-I+H<=>C4H4 3.400E+043 -9.010 12120.0 C4H3-I+H<=>C4H2+H2 6.000E+013 0.000 0.0 C4H3-I+OH<=>C4H2+H2O 4.000E+012 0.000 0.0 C4H3-I+O2<=>HCCO+CH2CO 7.860E+016 -1.800 0.0 C4H3-I+CH2<=>C3H4-A+C2H 2.000E+013 0.000 0.0 C2H2+C2H<=>C4H2+H 9.600E+013 0.000 0.0 C4H2+H<=>C4H3-N 1.100E+042 -8.720 15300.0 C4H2+H<=>C4H3-I 1.100E+030 -4.920 10800.0 C4H2+OH<=>H2C4O+H 6.600E+012 0.000 -410.0 H2C4O+H<=>C2H2+HCCO 5.000E+013 0.000 3000.0 H2C4O+OH<=>CH2CO+HCCO 1.000E+007 2.000 2000.0 H2CC+C2H2(+M)<=>C4H4(+M) 3.500E+005 2.055 -2400.0 LOW/ 1.400E+060 -12.599 7417.0/ TROE/ 9.800E-001 5.600E+001 5.800E+002 4.164E+003/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ C2H2/ 3.00/ C2H4/ 3.00/ H2CC+C2H4<=>C4H6 1.000E+012 0.000 0.0 C4H8O1-2+OH=>CH2O+C3H5-A+H2O 5.000E+012 0.000 0.0 C4H8O1-2+H=>CH2O+C3H5-A+H2 5.000E+012 0.000 0.0 C4H8O1-2+O=>CH2O+C3H5-A+OH 5.000E+012 0.000 0.0 C4H8O1-2+HO2=>CH2O+C3H5-A+H2O2 1.000E+013 0.000 15000.0 C4H8O1-2+CH3O2=>CH2O+C3H5-A+CH3O2H 1.000E+013 0.000 19000.0 C4H8O1-2+CH3=>CH2O+C3H5-A+CH4 2.000E+011 0.000 10000.0 C4H8O1-3+OH=>CH2O+C3H5-A+H2O 5.000E+012 0.000 0.0 C4H8O1-3+H=>CH2O+C3H5-A+H2 5.000E+012 0.000 0.0 C4H8O1-3+O=>CH2O+C3H5-A+OH 5.000E+012 0.000 0.0 C4H8O1-3+HO2=>CH2O+C3H5-A+H2O2 1.000E+013 0.000 15000.0 C4H8O1-3+CH3O2=>CH2O+C3H5-A+CH3O2H 1.000E+013 0.000 19000.0 C4H8O1-3+CH3=>CH2O+C3H5-A+CH4 2.000E+011 0.000 10000.0 C4H8O1-4+OH=>CH2O+C3H5-A+H2O 5.000E+012 0.000 0.0 C4H8O1-4+H=>CH2O+C3H5-A+H2 5.000E+012 0.000 0.0 C4H8O1-4+O=>CH2O+C3H5-A+OH 5.000E+012 0.000 0.0 C4H8O1-4+HO2=>CH2O+C3H5-A+H2O2 1.000E+013 0.000 15000.0 C4H8O1-4+CH3O2=>CH2O+C3H5-A+CH3O2H 1.000E+013 0.000 19000.0 C4H8O1-4+CH3=>CH2O+C3H5-A+CH4 2.000E+011 0.000 10000.0 C4H8O2-3+OH=>CH2O+C3H5-A+H2O 5.000E+012 0.000 0.0 C4H8O2-3+H=>CH2O+C3H5-A+H2 5.000E+012 0.000 0.0 C4H8O2-3+O=>CH2O+C3H5-A+OH 5.000E+012 0.000 0.0 C4H8O2-3+HO2=>CH2O+C3H5-A+H2O2 1.000E+013 0.000 15000.0 C4H8O2-3+CH3O2=>CH2O+C3H5-A+CH3O2H 1.000E+013 0.000 19000.0 C4H8O2-3+CH3=>CH2O+C3H5-A+CH4 2.000E+011 0.000 10000.0 PC4H9+O2<=>PC4H9O2 4.520E+012 0.000 0.0 SC4H9+O2<=>SC4H9O2 7.540E+012 0.000 0.0 SC4H9O2+CH2O<=>SC4H9O2H+HCO 5.600E+012 0.000 13600.0 SC4H9O2+CH3CHO<=>SC4H9O2H+CH3CO 2.800E+012 0.000 13600.0 SC4H9O2+HO2<=>SC4H9O2H+O2 1.750E+010 0.000 -3275.0 IC3H7O2+PC4H9<=>IC3H7O+PC4H9O 7.000E+012 0.000 -1000.0 IC3H7O2+SC4H9<=>IC3H7O+SC4H9O 7.000E+012 0.000 -1000.0 NC3H7O2+PC4H9<=>NC3H7O+PC4H9O 7.000E+012 0.000 -1000.0 NC3H7O2+SC4H9<=>NC3H7O+SC4H9O 7.000E+012 0.000 -1000.0 SC4H9O2+SC4H9O2=>O2+SC4H9O+SC4H9O 1.400E+016 -1.610 1860.0 SC4H9O2+NC3H7O2=>SC4H9O+NC3H7O+O2 1.400E+016 -1.610 1860.0 SC4H9O2+IC3H7O2=>SC4H9O+IC3H7O+O2 1.400E+016 -1.610 1860.0 SC4H9O2+C2H5O2=>SC4H9O+C2H5O+O2 1.400E+016 -1.610 1860.0 SC4H9O2+CH3O2=>SC4H9O+CH3O+O2 1.400E+016 -1.610 1860.0 SC4H9O2+CH3CO3=>SC4H9O+CH3CO2+O2 1.400E+016 -1.610 1860.0 H2+PC4H9O2<=>H+PC4H9O2H 3.010E+013 0.000 26030.0 H2+SC4H9O2<=>H+SC4H9O2H 3.010E+013 0.000 26030.0 C2H6+PC4H9O2<=>C2H5+PC4H9O2H 1.700E+013 0.000 20460.0 C2H6+SC4H9O2<=>C2H5+SC4H9O2H 1.700E+013 0.000 20460.0 PC4H9O2+C2H5CHO<=>PC4H9O2H+C2H5CO 2.000E+011 0.000 9500.0 SC4H9O2+C2H5CHO<=>SC4H9O2H+C2H5CO 2.000E+011 0.000 9500.0 SC4H9O2+CH3<=>SC4H9O+CH3O 7.000E+012 0.000 -1000.0 SC4H9O2+C2H5<=>SC4H9O+C2H5O 7.000E+012 0.000 -1000.0 SC4H9O2+IC3H7<=>SC4H9O+IC3H7O 7.000E+012 0.000 -1000.0 SC4H9O2+NC3H7<=>SC4H9O+NC3H7O 7.000E+012 0.000 -1000.0 SC4H9O2+PC4H9<=>SC4H9O+PC4H9O 7.000E+012 0.000 -1000.0 SC4H9O2+SC4H9<=>SC4H9O+SC4H9O 7.000E+012 0.000 -1000.0 SC4H9O2+C3H5-A<=>SC4H9O+C3H5O 7.000E+012 0.000 -1000.0 PC4H9O2+CH2O<=>PC4H9O2H+HCO 5.600E+012 0.000 13600.0 PC4H9O2+CH3CHO<=>PC4H9O2H+CH3CO 2.800E+012 0.000 13600.0 PC4H9O2+HO2<=>PC4H9O2H+O2 1.750E+010 0.000 -3275.0 C3H6+PC4H9O2<=>C3H5-A+PC4H9O2H 3.240E+011 0.000 14900.0 C3H6+SC4H9O2<=>C3H5-A+SC4H9O2H 3.240E+011 0.000 14900.0 C2H4+PC4H9O2<=>C2H3+PC4H9O2H 1.130E+013 0.000 30430.0 C2H4+SC4H9O2<=>C2H3+SC4H9O2H 1.130E+013 0.000 30430.0 CH3OH+PC4H9O2<=>CH2OH+PC4H9O2H 6.300E+012 0.000 19360.0 CH3OH+SC4H9O2<=>CH2OH+SC4H9O2H 6.300E+012 0.000 19360.0 C2H3CHO+PC4H9O2<=>C2H3CO+PC4H9O2H 2.800E+012 0.000 13600.0 C2H3CHO+SC4H9O2<=>C2H3CO+SC4H9O2H 2.800E+012 0.000 13600.0 CH4+PC4H9O2<=>CH3+PC4H9O2H 1.120E+013 0.000 24640.0 CH4+SC4H9O2<=>CH3+SC4H9O2H 1.120E+013 0.000 24640.0 C4H71-3+PC4H9O2<=>C4H7O+PC4H9O 7.000E+012 0.000 -1000.0 C4H71-3+SC4H9O2<=>C4H7O+SC4H9O 7.000E+012 0.000 -1000.0 H2O2+PC4H9O2<=>HO2+PC4H9O2H 2.400E+012 0.000 10000.0 H2O2+SC4H9O2<=>HO2+SC4H9O2H 2.400E+012 0.000 10000.0 PC4H9O2+PC4H9O2=>O2+PC4H9O+PC4H9O 1.400E+016 -1.610 1860.0 PC4H9O2+SC4H9O2=>PC4H9O+SC4H9O+O2 1.400E+016 -1.610 1860.0 PC4H9O2+NC3H7O2=>PC4H9O+NC3H7O+O2 1.400E+016 -1.610 1860.0 PC4H9O2+IC3H7O2=>PC4H9O+IC3H7O+O2 1.400E+016 -1.610 1860.0 PC4H9O2+C2H5O2=>PC4H9O+C2H5O+O2 1.400E+016 -1.610 1860.0 PC4H9O2+CH3O2=>PC4H9O+CH3O+O2 1.400E+016 -1.610 1860.0 PC4H9O2+CH3CO3=>PC4H9O+CH3CO2+O2 1.400E+016 -1.610 1860.0 PC4H9O2+CH3<=>PC4H9O+CH3O 7.000E+012 0.000 -1000.0 PC4H9O2+C2H5<=>PC4H9O+C2H5O 7.000E+012 0.000 -1000.0 PC4H9O2+IC3H7<=>PC4H9O+IC3H7O 7.000E+012 0.000 -1000.0 PC4H9O2+NC3H7<=>PC4H9O+NC3H7O 7.000E+012 0.000 -1000.0 PC4H9O2+PC4H9<=>PC4H9O+PC4H9O 7.000E+012 0.000 -1000.0 PC4H9O2+SC4H9<=>PC4H9O+SC4H9O 7.000E+012 0.000 -1000.0 PC4H9O2+C3H5-A<=>PC4H9O+C3H5O 7.000E+012 0.000 -1000.0 PC4H9+HO2<=>PC4H9O+OH 7.000E+012 0.000 -1000.0 SC4H9+HO2<=>SC4H9O+OH 7.000E+012 0.000 -1000.0 CH3O2+PC4H9<=>CH3O+PC4H9O 7.000E+012 0.000 -1000.0 CH3O2+SC4H9<=>CH3O+SC4H9O 7.000E+012 0.000 -1000.0 PC4H9O2H<=>PC4H9O+OH 1.500E+016 0.000 42500.0 SC4H9O+OH<=>SC4H9O2H 1.000E+015 -0.800 0.0 NC3H7+CH2O<=>PC4H9O 5.000E+010 0.000 3457.0 CH3+C2H5CHO<=>SC4H9O 5.000E+010 0.000 9043.0 C2H5+CH3CHO<=>SC4H9O 3.330E+010 0.000 6397.0 PC4H9O2<=>C4H8OOH1-2 2.000E+011 0.000 31850.0 PC4H9O2<=>C4H8OOH1-3 2.500E+010 0.000 20850.0 PC4H9O2<=>C4H8OOH1-4 4.688E+009 0.000 22350.0 SC4H9O2<=>C4H8OOH2-1 3.000E+011 0.000 34500.0 SC4H9O2<=>C4H8OOH2-3 2.000E+011 0.000 31850.0 SC4H9O2<=>C4H8OOH2-4 3.750E+010 0.000 24400.0 PC4H9O2<=>C4H8-1+HO2 4.308E+036 -7.500 39510.0 SC4H9O2<=>C4H8-1+HO2 5.980E+042 -9.430 41530.0 SC4H9O2<=>C4H8-2+HO2 4.308E+036 -7.500 39510.0 C4H8-1+HO2<=>C4H8OOH1-2 1.000E+011 0.000 11000.0 C4H8-1+HO2<=>C4H8OOH2-1 1.000E+011 0.000 11750.0 C4H8-2+HO2<=>C4H8OOH2-3 1.000E+011 0.000 11750.0 C4H8OOH1-2<=>C4H8O1-2+OH 1.380E+012 0.000 15900.0 C4H8OOH1-3<=>C4H8O1-3+OH 2.040E+011 0.000 19500.0 C4H8OOH1-4<=>C4H8O1-4+OH 5.130E+010 0.000 14800.0 C4H8OOH2-1<=>C4H8O1-2+OH 3.980E+012 0.000 17000.0 C4H8OOH2-3<=>C4H8O2-3+OH 1.380E+012 0.000 15900.0 C4H8OOH2-4<=>C4H8O1-3+OH 4.470E+011 0.000 21900.0 C4H8OOH1-1<=>NC3H7CHO+OH 9.000E+014 0.000 1500.0 C4H8OOH2-2<=>C2H5COCH3+OH 9.000E+014 0.000 1500.0 C4H8OOH1-3=>OH+CH2O+C3H6 6.635E+013 -0.160 29900.0 C4H8OOH2-4=>OH+CH3CHO+C2H4 1.945E+018 -1.630 26790.0 C4H8OOH1-2+O2<=>C4H8OOH1-2O2 7.540E+012 0.000 0.0 C4H8OOH1-3+O2<=>C4H8OOH1-3O2 7.540E+012 0.000 0.0 C4H8OOH1-4+O2<=>C4H8OOH1-4O2 4.520E+012 0.000 0.0 C4H8OOH2-1+O2<=>C4H8OOH2-1O2 4.520E+012 0.000 0.0 C4H8OOH2-3+O2<=>C4H8OOH2-3O2 7.540E+012 0.000 0.0 C4H8OOH2-4+O2<=>C4H8OOH2-4O2 4.520E+012 0.000 0.0 C4H8OOH1-2O2<=>NC4KET12+OH 2.000E+011 0.000 31500.0 C4H8OOH1-3O2<=>NC4KET13+OH 2.500E+010 0.000 21400.0 C4H8OOH1-4O2<=>NC4KET14+OH 3.125E+009 0.000 19350.0 C4H8OOH2-1O2<=>NC4KET21+OH 1.000E+011 0.000 28850.0 C4H8OOH2-3O2<=>NC4KET23+OH 1.000E+011 0.000 28850.0 C4H8OOH2-4O2<=>NC4KET24+OH 1.250E+010 0.000 17850.0 NC4KET12=>C2H5CHO+HCO+OH 1.050E+016 0.000 41600.0 NC4KET13=>CH3CHO+CH2CHO+OH 1.050E+016 0.000 41600.0 NC4KET14=>CH2CH2CHO+CH2O+OH 1.500E+016 0.000 42000.0 NC4KET21=>CH2O+C2H5CO+OH 1.500E+016 0.000 42000.0 NC4KET23=>CH3CHO+CH3CO+OH 1.050E+016 0.000 41600.0 NC4KET24=>CH2O+CH3COCH2+OH 1.500E+016 0.000 42000.0 C2H5COCH3+OH<=>CH2CH2COCH3+H2O 7.550E+009 0.970 1586.0 C2H5COCH3+OH<=>CH3CHCOCH3+H2O 8.450E+011 0.000 -228.0 C2H5COCH3+OH<=>C2H5COCH2+H2O 5.100E+011 0.000 1192.0 C2H5COCH3+HO2<=>CH2CH2COCH3+H2O2 2.380E+004 2.550 16490.0 C2H5COCH3+HO2<=>CH3CHCOCH3+H2O2 2.000E+011 0.000 8698.0 C2H5COCH3+HO2<=>C2H5COCH2+H2O2 2.380E+004 2.550 14690.0 C2H5COCH3+O<=>CH2CH2COCH3+OH 2.250E+013 0.000 7700.0 C2H5COCH3+O<=>CH3CHCOCH3+OH 3.070E+013 0.000 3400.0 C2H5COCH3+O<=>C2H5COCH2+OH 5.000E+012 0.000 5962.0 C2H5COCH3+H<=>CH2CH2COCH3+H2 9.160E+006 2.000 7700.0 C2H5COCH3+H<=>CH3CHCOCH3+H2 4.460E+006 2.000 3200.0 C2H5COCH3+H<=>C2H5COCH2+H2 9.300E+012 0.000 6357.0 C2H5COCH3+O2<=>CH2CH2COCH3+HO2 2.050E+013 0.000 51310.0 C2H5COCH3+O2<=>CH3CHCOCH3+HO2 1.550E+013 0.000 41970.0 C2H5COCH3+O2<=>C2H5COCH2+HO2 2.050E+013 0.000 49150.0 C2H5COCH3+CH3<=>CH2CH2COCH3+CH4 3.190E+001 3.170 7172.0 C2H5COCH3+CH3<=>CH3CHCOCH3+CH4 1.740E+000 3.460 3680.0 C2H5COCH3+CH3<=>C2H5COCH2+CH4 1.620E+011 0.000 9630.0 C2H5COCH3+CH3O<=>CH2CH2COCH3+CH3OH 2.170E+011 0.000 6460.0 C2H5COCH3+CH3O<=>CH3CHCOCH3+CH3OH 1.450E+011 0.000 2771.0 C2H5COCH3+CH3O<=>C2H5COCH2+CH3OH 2.170E+011 0.000 4660.0 C2H5COCH3+CH3O2<=>CH2CH2COCH3+CH3O2H 3.010E+012 0.000 19380.0 C2H5COCH3+CH3O2<=>CH3CHCOCH3+CH3O2H 2.000E+012 0.000 15250.0 C2H5COCH3+CH3O2<=>C2H5COCH2+CH3O2H 3.010E+012 0.000 17580.0 C2H5COCH3+C2H3<=>CH2CH2COCH3+C2H4 5.000E+011 0.000 10400.0 C2H5COCH3+C2H3<=>CH3CHCOCH3+C2H4 3.000E+011 0.000 3400.0 C2H5COCH3+C2H3<=>C2H5COCH2+C2H4 6.150E+010 0.000 4278.0 C2H5COCH3+C2H5<=>CH2CH2COCH3+C2H6 5.000E+010 0.000 13400.0 C2H5COCH3+C2H5<=>CH3CHCOCH3+C2H6 3.000E+010 0.000 8600.0 C2H5COCH3+C2H5<=>C2H5COCH2+C2H6 5.000E+010 0.000 11600.0 CH3CHCOCH3+O2<=>CH3CHOOCOCH3 1.000E+011 0.000 0.0 CH3CHOOCOCH3<=>CH2CHOOHCOCH3 8.900E+012 0.000 29700.0 C2H3COCH3+HO2<=>CH2CHOOHCOCH3 7.000E+010 0.000 7800.0 CH2CH2CHO<=>C2H4+HCO 3.127E+013 -0.520 24590.0 CH2CH2COCH3<=>C2H4+CH3CO 1.000E+014 0.000 18000.0 C2H5COCH2<=>CH2CO+C2H5 1.000E+014 0.000 35000.0 C2H3COCH3+H<=>CH3CHCOCH3 5.000E+012 0.000 1200.0 CH3CHCO+CH3<=>CH3CHCOCH3 1.230E+011 0.000 7800.0 NC3H7CHO+O2<=>NC3H7CO+HO2 1.200E+005 2.500 37560.0 NC3H7CHO+OH<=>NC3H7CO+H2O 2.000E+006 1.800 -1300.0 NC3H7CHO+H<=>NC3H7CO+H2 4.140E+009 1.120 2320.0 NC3H7CHO+O<=>NC3H7CO+OH 5.940E+012 0.000 1868.0 NC3H7CHO+HO2<=>NC3H7CO+H2O2 4.090E+004 2.500 10200.0 NC3H7CHO+CH3<=>NC3H7CO+CH4 2.890E-003 4.620 3210.0 NC3H7CHO+CH3O<=>NC3H7CO+CH3OH 1.000E+012 0.000 3300.0 NC3H7CHO+CH3O2<=>NC3H7CO+CH3O2H 4.090E+004 2.500 10200.0 NC3H7CHO+OH<=>C3H6CHO-1+H2O 5.280E+009 0.970 1586.0 NC3H7CHO+OH<=>C3H6CHO-2+H2O 4.680E+007 1.610 -35.0 NC3H7CHO+OH<=>C3H6CHO-3+H2O 5.520E+002 3.120 -1176.0 NC3H7CHO+HO2<=>C3H6CHO-1+H2O2 2.379E+004 2.550 16490.0 NC3H7CHO+HO2<=>C3H6CHO-2+H2O2 9.640E+003 2.600 13910.0 NC3H7CHO+HO2<=>C3H6CHO-3+H2O2 3.440E+012 0.050 17880.0 NC3H7CHO+CH3O2<=>C3H6CHO-1+CH3O2H 2.379E+004 2.550 16490.0 NC3H7CHO+CH3O2<=>C3H6CHO-2+CH3O2H 9.640E+003 2.600 13910.0 NC3H7CHO+CH3O2<=>C3H6CHO-3+CH3O2H 3.440E+012 0.050 17880.0 NC3H7CO<=>NC3H7+CO 1.000E+011 0.000 9600.0 C3H6CHO-1<=>C2H4+CH2CHO 7.400E+011 0.000 21970.0 C2H5CHCO+H<=>C3H6CHO-3 5.000E+012 0.000 1200.0 C2H3CHO+CH3<=>C3H6CHO-3 1.230E+011 0.000 7800.0 SC3H5CHO+H<=>C3H6CHO-2 5.000E+012 0.000 2900.0 C3H6+HCO<=>C3H6CHO-2 1.000E+011 0.000 6000.0 C2H5CHCO+OH<=>NC3H7+CO2 3.730E+012 0.000 -1010.0 C2H5CHCO+H<=>NC3H7+CO 4.400E+012 0.000 1459.0 C2H5CHCO+O<=>C3H6+CO2 3.200E+012 0.000 -437.0 SC3H5CHO+OH<=>SC3H5CO+H2O 2.690E+010 0.760 -340.0 C3H5-S+CO<=>SC3H5CO 5.000E+012 0.000 8000.0 SC3H5CHO+HO2<=>SC3H5CO+H2O2 1.000E+012 0.000 11920.0 SC3H5CHO+CH3<=>SC3H5CO+CH4 3.980E+012 0.000 8700.0 SC3H5CHO+O<=>SC3H5CO+OH 7.180E+012 0.000 1389.0 SC3H5CHO+O2<=>SC3H5CO+HO2 4.000E+013 0.000 37600.0 SC3H5CHO+H<=>SC3H5CO+H2 2.600E+012 0.000 2600.0 C2H3COCH3+OH<=>CH3CHO+CH3CO 1.000E+011 0.000 0.0 C2H3COCH3+OH=>CH2CO+C2H3+H2O 5.100E+011 0.000 1192.0 C2H3COCH3+HO2=>CH2CHO+CH3CO+OH 6.030E+009 0.000 7949.0 C2H3COCH3+HO2=>CH2CO+C2H3+H2O2 8.500E+012 0.000 20460.0 C2H3COCH3+CH3O2=>CH2CHO+CH3CO+CH3O 3.970E+011 0.000 17050.0 C2H3COCH3+CH3O2=>CH2CO+C2H3+CH3O2H 3.010E+012 0.000 17580.0 IC4H10(+M)<=>CH3+IC3H7(+M) 2.520E+031 -4.102 91495.0 LOW/ 2.410E+019 0.000 52576.0/ TROE/ 3.662E-001 8.153E+002 6.079E+001 1.000E+020/ IC4H10<=>TC4H9+H 2.510E+098 -23.810 145300.0 IC4H10<=>IC4H9+H 9.850E+095 -23.110 147600.0 IC4H10+H<=>TC4H9+H2 6.020E+005 2.400 2583.0 IC4H10+H<=>IC4H9+H2 1.810E+006 2.540 6756.0 IC4H10+CH3<=>TC4H9+CH4 9.040E-001 3.460 4598.0 IC4H10+CH3<=>IC4H9+CH4 1.360E+000 3.650 7154.0 IC4H10+OH<=>TC4H9+H2O 2.925E+004 2.531 -1659.0 IC4H10+OH<=>IC4H9+H2O 6.654E+004 2.665 -168.9 IC4H10+C2H5<=>IC4H9+C2H6 1.510E+012 0.000 10400.0 IC4H10+C2H5<=>TC4H9+C2H6 1.000E+011 0.000 7900.0 IC4H10+HO2<=>IC4H9+H2O2 6.120E+001 3.590 17160.0 IC4H10+HO2<=>TC4H9+H2O2 4.332E+002 3.010 12090.0 IC4H10+O<=>TC4H9+OH 1.968E+005 2.402 1150.0 IC4H10+O<=>IC4H9+OH 4.046E+007 2.034 5136.0 IC4H10+CH3O<=>IC4H9+CH3OH 4.800E+011 0.000 7000.0 IC4H10+CH3O<=>TC4H9+CH3OH 1.900E+010 0.000 2800.0 IC4H10+O2<=>IC4H9+HO2 9.000E+013 0.000 52290.0 IC4H10+O2<=>TC4H9+HO2 1.000E+013 0.000 48200.0 IC4H10+CH3O2<=>IC4H9+CH3O2H 2.079E+000 3.970 18280.0 IC4H10+C2H5O2<=>IC4H9+C2H5O2H 2.550E+013 0.000 20460.0 IC4H10+CH3CO3<=>IC4H9+CH3CO3H 2.550E+013 0.000 20460.0 IC4H10+NC3H7O2<=>IC4H9+NC3H7O2H 2.550E+013 0.000 20460.0 IC4H10+IC3H7O2<=>IC4H9+IC3H7O2H 2.550E+013 0.000 20460.0 IC4H10+IC4H9O2<=>IC4H9+IC4H9O2H 2.550E+013 0.000 20460.0 IC4H10+TC4H9O2<=>IC4H9+TC4H9O2H 2.550E+013 0.000 20460.0 IC4H10+O2CHO<=>IC4H9+HO2CHO 2.520E+013 0.000 20440.0 IC4H10+O2CHO<=>TC4H9+HO2CHO 2.800E+012 0.000 16010.0 IC4H10+SC4H9O2<=>IC4H9+SC4H9O2H 2.250E+013 0.000 20460.0 IC4H10+SC4H9O2<=>TC4H9+SC4H9O2H 2.800E+012 0.000 16000.0 IC4H10+PC4H9O2<=>IC4H9+PC4H9O2H 2.250E+013 0.000 20460.0 IC4H10+PC4H9O2<=>TC4H9+PC4H9O2H 2.800E+012 0.000 16000.0 IC4H10+CH3O2<=>TC4H9+CH3O2H 1.366E+002 3.120 13190.0 IC4H10+C2H5O2<=>TC4H9+C2H5O2H 2.800E+012 0.000 16000.0 IC4H10+CH3CO3<=>TC4H9+CH3CO3H 2.800E+012 0.000 16000.0 IC4H10+NC3H7O2<=>TC4H9+NC3H7O2H 2.800E+012 0.000 16000.0 IC4H10+IC3H7O2<=>TC4H9+IC3H7O2H 2.800E+012 0.000 16000.0 IC4H10+IC4H9O2<=>TC4H9+IC4H9O2H 2.800E+012 0.000 16000.0 IC4H10+TC4H9O2<=>TC4H9+TC4H9O2H 2.800E+012 0.000 16000.0 IC4H10+IC4H9<=>TC4H9+IC4H10 2.500E+010 0.000 7900.0 IC4H9+HO2<=>IC4H9O+OH 7.000E+012 0.000 -1000.0 TC4H9+HO2<=>TC4H9O+OH 7.000E+012 0.000 -1000.0 CH3O2+IC4H9<=>CH3O+IC4H9O 7.000E+012 0.000 -1000.0 CH3O2+TC4H9<=>CH3O+TC4H9O 7.000E+012 0.000 -1000.0 IC4H9<=>TC4H9 3.560E+010 0.880 34600.0 IC4H8+H<=>IC4H9 6.250E+011 0.510 2620.0 C3H6+CH3<=>IC4H9 1.890E+003 2.670 6850.0 H+IC4H8<=>TC4H9 1.060E+012 0.510 1230.0 TC4H9+O2<=>IC4H8+HO2 8.370E-001 3.590 11960.0 IC4H9+O2<=>IC4H8+HO2 1.070E+000 3.710 9322.0 NC3H7O2+IC4H9<=>NC3H7O+IC4H9O 7.000E+012 0.000 -1000.0 NC3H7O2+TC4H9<=>NC3H7O+TC4H9O 7.000E+012 0.000 -1000.0 NC3H7O2+IC4H7<=>NC3H7O+IC4H7O 7.000E+012 0.000 -1000.0 SC4H9O2+IC4H9<=>SC4H9O+IC4H9O 7.000E+012 0.000 -1000.0 SC4H9O2+TC4H9<=>SC4H9O+TC4H9O 7.000E+012 0.000 -1000.0 PC4H9O2+IC4H9<=>PC4H9O+IC4H9O 7.000E+012 0.000 -1000.0 PC4H9O2+TC4H9<=>PC4H9O+TC4H9O 7.000E+012 0.000 -1000.0 PC4H9O2+IC4H7<=>PC4H9O+IC4H7O 7.000E+012 0.000 -1000.0 SC4H9O2+IC4H7<=>SC4H9O+IC4H7O 7.000E+012 0.000 -1000.0 IC4H9+O2<=>IC4H9O2 2.260E+012 0.000 0.0 TC4H9+O2<=>TC4H9O2 1.410E+013 0.000 0.0 IC4H9O2+C4H10<=>IC4H9O2H+SC4H9 1.120E+013 0.000 17700.0 TC4H9O2+C4H10<=>TC4H9O2H+SC4H9 1.120E+013 0.000 17700.0 IC4H9O2+C4H10<=>IC4H9O2H+PC4H9 1.700E+013 0.000 20460.0 TC4H9O2+C4H10<=>TC4H9O2H+PC4H9 1.700E+013 0.000 20460.0 IC3H7O2+IC4H9<=>IC3H7O+IC4H9O 7.000E+012 0.000 -1000.0 IC3H7O2+TC4H9<=>IC3H7O+TC4H9O 7.000E+012 0.000 -1000.0 IC3H7O2+IC4H7<=>IC3H7O+IC4H7O 7.000E+012 0.000 -1000.0 IC4H9O2+C3H6<=>IC4H9O2H+C3H5-A 3.240E+011 0.000 14900.0 TC4H9O2+C3H6<=>TC4H9O2H+C3H5-A 3.240E+011 0.000 14900.0 IC4H9O2+IC4H8<=>IC4H9O2H+IC4H7 1.400E+012 0.000 14900.0 TC4H9O2+IC4H8<=>TC4H9O2H+IC4H7 1.400E+012 0.000 14900.0 PC4H9O2+IC4H8<=>PC4H9O2H+IC4H7 1.400E+012 0.000 14900.0 SC4H9O2+IC4H8<=>SC4H9O2H+IC4H7 1.400E+012 0.000 14900.0 IC3H7O2+IC4H8<=>IC3H7O2H+IC4H7 1.400E+012 0.000 14900.0 NC3H7O2+IC4H8<=>NC3H7O2H+IC4H7 1.400E+012 0.000 14900.0 IC4H9O2+C4H8-1<=>IC4H9O2H+C4H71-3 1.400E+012 0.000 14900.0 TC4H9O2+C4H8-1<=>TC4H9O2H+C4H71-3 1.400E+012 0.000 14900.0 IC4H9O2+C4H8-2<=>IC4H9O2H+C4H71-3 1.400E+012 0.000 14900.0 TC4H9O2+C4H8-2<=>TC4H9O2H+C4H71-3 1.400E+012 0.000 14900.0 CC4H8O+OH=>CH2O+C3H5-A+H2O 5.000E+012 0.000 0.0 CC4H8O+H=>CH2O+C3H5-A+H2 3.510E+007 2.000 5000.0 CC4H8O+O=>CH2O+C3H5-A+OH 1.124E+014 0.000 5200.0 CC4H8O+HO2=>CH2O+C3H5-A+H2O2 1.000E+013 0.000 15000.0 CC4H8O+CH3O2=>CH2O+C3H5-A+CH3O2H 1.000E+013 0.000 19000.0 CC4H8O+CH3=>CH2O+C3H5-A+CH4 2.000E+011 0.000 10000.0 C2H4+TC4H9O2<=>C2H3+TC4H9O2H 8.590E+000 3.754 27132.0 TC4H9O2+CH4<=>TC4H9O2H+CH3 1.130E+013 0.000 20460.0 H2+TC4H9O2<=>H+TC4H9O2H 3.010E+013 0.000 26030.0 TC4H9O2+C2H6<=>TC4H9O2H+C2H5 1.700E+013 0.000 20460.0 TC4H9O2+C3H8<=>TC4H9O2H+IC3H7 2.000E+012 0.000 17000.0 TC4H9O2+C3H8<=>TC4H9O2H+NC3H7 1.700E+013 0.000 20460.0 TC4H9O2+CH3OH<=>TC4H9O2H+CH2OH 6.300E+012 0.000 19360.0 TC4H9O2+C2H5OH<=>TC4H9O2H+PC2H4OH 6.300E+012 0.000 19360.0 TC4H9O2+C2H5OH<=>TC4H9O2H+SC2H4OH 4.200E+012 0.000 15000.0 IC4H9O2+CH3CHO<=>IC4H9O2H+CH3CO 2.800E+012 0.000 13600.0 TC4H9O2+CH3CHO<=>TC4H9O2H+CH3CO 2.800E+012 0.000 13600.0 IC4H9O2+C2H3CHO<=>IC4H9O2H+C2H3CO 2.800E+012 0.000 13600.0 TC4H9O2+C2H3CHO<=>TC4H9O2H+C2H3CO 2.800E+012 0.000 13600.0 IC4H9O2+C2H5CHO<=>IC4H9O2H+C2H5CO 2.800E+012 0.000 13600.0 TC4H9O2+C2H5CHO<=>TC4H9O2H+C2H5CO 2.800E+012 0.000 13600.0 IC4H9O2+HO2<=>IC4H9O2H+O2 1.750E+010 0.000 -3275.0 TC4H9O2+HO2<=>TC4H9O2H+O2 1.750E+010 0.000 -3275.0 IC4H9O2+H2O2<=>IC4H9O2H+HO2 2.400E+012 0.000 10000.0 TC4H9O2+H2O2<=>TC4H9O2H+HO2 2.400E+012 0.000 10000.0 IC4H9O2+CH2O<=>IC4H9O2H+HCO 1.300E+011 0.000 9000.0 TC4H9O2+CH2O<=>TC4H9O2H+HCO 1.300E+011 0.000 9000.0 IC4H9O2+CH3O2=>IC4H9O+CH3O+O2 1.400E+016 -1.610 1860.0 TC4H9O2+CH3O2=>TC4H9O+CH3O+O2 1.400E+016 -1.610 1860.0 IC4H9O2+C2H5O2=>IC4H9O+C2H5O+O2 1.400E+016 -1.610 1860.0 TC4H9O2+C2H5O2=>TC4H9O+C2H5O+O2 1.400E+016 -1.610 1860.0 IC4H9O2+CH3CO3=>IC4H9O+CH3CO2+O2 1.400E+016 -1.610 1860.0 TC4H9O2+CH3CO3=>TC4H9O+CH3CO2+O2 1.400E+016 -1.610 1860.0 IC4H9O2+IC4H9O2=>O2+IC4H9O+IC4H9O 1.400E+016 -1.610 1860.0 IC4H9O2+TC4H9O2=>IC4H9O+TC4H9O+O2 1.400E+016 -1.610 1860.0 TC4H9O2+TC4H9O2=>O2+TC4H9O+TC4H9O 1.400E+016 -1.610 1860.0 IC4H9O2+PC4H9O2=>IC4H9O+PC4H9O+O2 1.400E+016 -1.610 1860.0 TC4H9O2+PC4H9O2=>TC4H9O+PC4H9O+O2 1.400E+016 -1.610 1860.0 IC4H9O2+SC4H9O2=>IC4H9O+SC4H9O+O2 1.400E+016 -1.610 1860.0 TC4H9O2+SC4H9O2=>TC4H9O+SC4H9O+O2 1.400E+016 -1.610 1860.0 IC4H9O2+NC3H7O2=>IC4H9O+NC3H7O+O2 1.400E+016 -1.610 1860.0 TC4H9O2+NC3H7O2=>TC4H9O+NC3H7O+O2 1.400E+016 -1.610 1860.0 IC4H9O2+IC3H7O2=>IC4H9O+IC3H7O+O2 1.400E+016 -1.610 1860.0 TC4H9O2+IC3H7O2=>TC4H9O+IC3H7O+O2 1.400E+016 -1.610 1860.0 IC4H9O2+HO2=>IC4H9O+OH+O2 1.400E+016 -1.610 1860.0 TC4H9O2+HO2=>TC4H9O+OH+O2 1.400E+016 -1.610 1860.0 IC4H9O2+CH3<=>IC4H9O+CH3O 7.000E+012 0.000 -1000.0 IC4H9O2+C2H5<=>IC4H9O+C2H5O 7.000E+012 0.000 -1000.0 IC4H9O2+IC3H7<=>IC4H9O+IC3H7O 7.000E+012 0.000 -1000.0 IC4H9O2+NC3H7<=>IC4H9O+NC3H7O 7.000E+012 0.000 -1000.0 IC4H9O2+PC4H9<=>IC4H9O+PC4H9O 7.000E+012 0.000 -1000.0 IC4H9O2+SC4H9<=>IC4H9O+SC4H9O 7.000E+012 0.000 -1000.0 IC4H9O2+IC4H9<=>IC4H9O+IC4H9O 7.000E+012 0.000 -1000.0 IC4H9O2+TC4H9<=>IC4H9O+TC4H9O 7.000E+012 0.000 -1000.0 IC4H9O2+C3H5-A<=>IC4H9O+C3H5O 7.000E+012 0.000 -1000.0 IC4H9O2+C4H71-3<=>IC4H9O+C4H7O 7.000E+012 0.000 -1000.0 IC4H9O2+IC4H7<=>IC4H9O+IC4H7O 7.000E+012 0.000 -1000.0 TC4H9O2+CH3<=>TC4H9O+CH3O 7.000E+012 0.000 -1000.0 TC4H9O2+C2H5<=>TC4H9O+C2H5O 7.000E+012 0.000 -1000.0 TC4H9O2+IC3H7<=>TC4H9O+IC3H7O 7.000E+012 0.000 -1000.0 TC4H9O2+NC3H7<=>TC4H9O+NC3H7O 7.000E+012 0.000 -1000.0 TC4H9O2+PC4H9<=>TC4H9O+PC4H9O 7.000E+012 0.000 -1000.0 TC4H9O2+SC4H9<=>TC4H9O+SC4H9O 7.000E+012 0.000 -1000.0 TC4H9O2+IC4H9<=>TC4H9O+IC4H9O 7.000E+012 0.000 -1000.0 TC4H9O2+TC4H9<=>TC4H9O+TC4H9O 7.000E+012 0.000 -1000.0 TC4H9O2+C3H5-A<=>TC4H9O+C3H5O 7.000E+012 0.000 -1000.0 TC4H9O2+C4H71-3<=>TC4H9O+C4H7O 7.000E+012 0.000 -1000.0 TC4H9O2+IC4H7<=>TC4H9O+IC4H7O 7.000E+012 0.000 -1000.0 IC4H9O2+C2H4<=>IC4H9O2H+C2H3 2.000E+011 0.000 6000.0 IC4H9O2+CH4<=>IC4H9O2H+CH3 1.130E+013 0.000 20460.0 H2+IC4H9O2<=>H+IC4H9O2H 3.010E+013 0.000 26030.0 IC4H9O2+C2H6<=>IC4H9O2H+C2H5 1.700E+013 0.000 20460.0 IC4H9O2+C3H8<=>IC4H9O2H+IC3H7 2.000E+012 0.000 17000.0 IC4H9O2+C3H8<=>IC4H9O2H+NC3H7 1.700E+013 0.000 20460.0 IC4H9O2+CH3OH<=>IC4H9O2H+CH2OH 6.300E+012 0.000 19360.0 IC4H9O2+C2H5OH<=>IC4H9O2H+PC2H4OH 6.300E+012 0.000 19360.0 IC4H9O2+C2H5OH<=>IC4H9O2H+SC2H4OH 4.200E+012 0.000 15000.0 IC4H9O2H<=>IC4H9O+OH 1.500E+016 0.000 42500.0 TC4H9O2H<=>TC4H9O+OH 5.950E+015 0.000 42540.0 IC4H9O+HO2<=>IC3H7CHO+H2O2 1.000E+012 0.000 0.0 IC4H9O+OH<=>IC3H7CHO+H2O 1.810E+013 0.000 0.0 IC4H9O+CH3<=>IC3H7CHO+CH4 2.400E+013 0.000 0.0 IC4H9O+O<=>IC3H7CHO+OH 6.000E+012 0.000 0.0 IC4H9O+H<=>IC3H7CHO+H2 1.990E+013 0.000 0.0 IC3H7CHO+H<=>IC4H9O 1.000E+012 0.000 5860.0 CH2O+IC3H7<=>IC4H9O 5.000E+010 0.000 2330.0 CH3COCH3+CH3<=>TC4H9O 1.500E+011 0.000 11900.0 IC4H9O+O2<=>IC3H7CHO+HO2 1.930E+011 0.000 1660.0 TC4H9O+O2<=>IC4H8O+HO2 8.100E+011 0.000 4700.0 IC4H8O<=>IC3H7CHO 4.180E+013 0.000 52720.0 IC4H8O+OH<=>IC3H6CHO+H2O 1.250E+012 0.000 0.0 IC4H8O+H<=>IC3H6CHO+H2 1.250E+012 0.000 0.0 IC4H8O+HO2<=>IC3H6CHO+H2O2 2.500E+012 0.000 15000.0 IC4H8O+CH3O2<=>IC3H6CHO+CH3O2H 2.500E+012 0.000 19000.0 IC4H8O+CH3<=>IC3H6CHO+CH4 5.000E+010 0.000 10000.0 IC4H8O+O<=>IC3H6CHO+OH 1.250E+012 0.000 0.0 TC3H6CHO+H<=>IC3H7CHO 2.000E+014 0.000 0.0 IC3H7+HCO<=>IC3H7CHO 1.810E+013 0.000 0.0 IC3H7CHO+HO2<=>IC3H7CO+H2O2 3.000E+012 0.000 11920.0 IC3H7CHO+HO2<=>TC3H6CHO+H2O2 8.000E+010 0.000 11920.0 IC3H7CHO+CH3<=>IC3H7CO+CH4 3.980E+012 0.000 8700.0 IC3H7CHO+O<=>IC3H7CO+OH 7.180E+012 0.000 1389.0 IC3H7CHO+O2<=>IC3H7CO+HO2 4.000E+013 0.000 37600.0 IC3H7CHO+OH<=>IC3H7CO+H2O 2.690E+010 0.760 -340.0 IC3H7CHO+OH<=>TC3H6CHO+H2O 1.684E+012 0.000 -781.0 IC3H7CHO+H<=>IC3H7CO+H2 2.600E+012 0.000 2600.0 IC3H7CHO+OH<=>IC3H6CHO+H2O 3.120E+006 2.000 -298.0 IC3H7CHO+HO2<=>IC3H6CHO+H2O2 2.740E+004 2.550 15500.0 IC3H7CHO+CH3O2<=>IC3H6CHO+CH3O2H 4.760E+004 2.550 16490.0 IC3H7+CO<=>IC3H7CO 1.500E+011 0.000 4810.0 C3H6+HCO<=>IC3H6CHO 1.000E+011 0.000 7800.0 C2H3CHO+CH3<=>IC3H6CHO 1.000E+011 0.000 7800.0 IC4H8+OH<=>IC4H8OH 9.930E+011 0.000 -960.0 IC4H8OH+O2<=>IO2C4H8OH 1.200E+011 0.000 -1100.0 IO2C4H8OH=>CH3COCH3+CH2O+OH 1.250E+010 0.000 18900.0 IC4H9O2<=>IC4H8O2H-I 7.500E+010 0.000 24400.0 TC4H9O2<=>TC4H8O2H-I 9.000E+011 0.000 34500.0 IC4H9O2<=>IC4H8O2H-T 1.000E+011 0.000 29200.0 IC4H9O2<=>IC4H8+HO2 2.265E+035 -7.220 39490.0 TC4H9O2<=>IC4H8+HO2 7.612E+042 -9.410 41490.0 IC4H8O2H-I+O2<=>IC4H8OOH-IO2 2.260E+012 0.000 0.0 TC4H8O2H-I+O2<=>TC4H8OOH-IO2 2.260E+012 0.000 0.0 IC4H8O2H-T+O2<=>IC4H8OOH-TO2 1.410E+013 0.000 0.0 IC4H8OOH-IO2<=>IC4KETII+OH 5.000E+010 0.000 21400.0 IC4H8OOH-TO2<=>IC4KETIT+OH 4.000E+011 0.000 31500.0 TC4H8OOH-IO2<=>TIC4H7Q2-I 7.500E+010 0.000 24400.0 IC4H7OOH+HO2<=>TIC4H7Q2-I 1.000E+011 0.000 10600.0 IC4H8OOH-IO2<=>IIC4H7Q2-I 3.750E+010 0.000 24400.0 IC4H8OOH-IO2<=>IIC4H7Q2-T 1.000E+011 0.000 29200.0 IC4H8OOH-TO2<=>TIC4H7Q2-I 6.000E+011 0.000 34500.0 AC3H5OOH+CH2O2H<=>IIC4H7Q2-I 8.500E+010 0.000 10600.0 IC4H7OOH+HO2<=>IIC4H7Q2-T 1.000E+011 0.000 7800.0 CH2O2H<=>CH2O+OH 9.000E+014 0.000 1500.0 IC4KETII=>CH2O+C2H5CO+OH 1.500E+016 0.000 42000.0 IC4KETIT=>CH3COCH3+HCO+OH 9.500E+015 0.000 42540.0 IC4H8+HO2<=>TC4H8O2H-I 3.970E+011 0.000 12620.0 IC4H8+HO2<=>IC4H8O2H-T 3.970E+011 0.000 12620.0 IC4H8O2H-I<=>CC4H8O+OH 4.470E+011 0.000 21900.0 IC4H8O2H-T<=>IC4H8O+OH 3.090E+012 0.000 13400.0 TC4H8O2H-I<=>IC4H8O+OH 3.980E+012 0.000 17000.0 IC4H8O2H-I=>OH+CH2O+C3H6 8.451E+015 -0.680 29170.0 IC4H8<=>C3H5-T+CH3 1.920E+066 -14.220 128100.0 IC4H8<=>IC4H7+H 3.070E+055 -11.490 114300.0 IC4H8+H<=>C3H6+CH3 5.680E+033 -5.720 20000.0 IC4H8+H<=>IC4H7+H2 3.400E+005 2.500 2492.0 IC4H8+O=>CH2CO+CH3+CH3 3.330E+007 1.760 76.0 IC4H8+O=>IC3H6CO+H+H 1.660E+007 1.760 76.0 IC4H8+O<=>IC4H7+OH 1.206E+011 0.700 7633.0 IC4H8+CH3<=>IC4H7+CH4 4.420E+000 3.500 5675.0 IC4H8+HO2<=>IC4H7+H2O2 1.928E+004 2.600 13910.0 IC4H8+O2CHO<=>IC4H7+HO2CHO 1.928E+004 2.600 13910.0 IC4H8+O2<=>IC4H7+HO2 6.000E+012 0.000 39900.0 IC4H8+C3H5-A<=>IC4H7+C3H6 7.940E+011 0.000 20500.0 IC4H8+C3H5-S<=>IC4H7+C3H6 7.940E+011 0.000 20500.0 IC4H8+C3H5-T<=>IC4H7+C3H6 7.940E+011 0.000 20500.0 IC4H8+OH<=>IC4H7+H2O 5.200E+006 2.000 -298.0 IC4H8+O<=>IC3H7+HCO 1.580E+007 1.760 -1216.0 IC4H8+CH3O2<=>IC4H7+CH3O2H 1.928E+004 2.600 13910.0 IC4H8+HO2<=>IC4H8O+OH 1.290E+012 0.000 13340.0 IC4H7+O2<=>IC3H5CHO+OH 2.470E+013 -0.450 23020.0 IC4H7+O2<=>CH3COCH2+CH2O 7.140E+015 -1.210 21050.0 IC4H7+O2=>C3H4-A+CH2O+OH 7.290E+029 -5.710 21450.0 IC4H7+O<=>IC3H5CHO+H 6.030E+013 0.000 0.0 IC4H7<=>C3H4-A+CH3 1.230E+047 -9.740 74260.0 CH3O2+IC4H7<=>CH3O+IC4H7O 7.000E+012 0.000 -1000.0 IC4H7+HO2<=>IC4H7O+OH 7.000E+012 0.000 -1000.0 C3H5-T+CH2O<=>IC4H7O 1.000E+011 0.000 12600.0 IC4H7O<=>IC4H6OH 1.391E+011 0.000 15600.0 IC4H7O<=>IC3H5CHO+H 5.000E+013 0.000 29100.0 IC4H6OH+H2<=>IC4H7OH+H 2.160E+004 2.380 18990.0 IC4H7OH+O2<=>IC4H6OH+HO2 6.000E+013 0.000 39900.0 IC4H6OH+CH2O<=>IC4H7OH+HCO 6.300E+008 1.900 18190.0 IC4H6OH+IC4H8<=>IC4H7OH+IC4H7 4.700E+002 3.300 19840.0 IC4H6OH+H<=>IC4H7OH 1.000E+014 0.000 0.0 IC4H6OH+H2O2<=>IC4H7OH+HO2 7.830E+005 2.050 13580.0 C3H4-A+CH2OH<=>IC4H6OH 1.000E+011 0.000 9200.0 IC4H7O+O2<=>IC3H5CHO+HO2 3.000E+010 0.000 1649.0 IC4H7O+HO2<=>IC3H5CHO+H2O2 3.000E+011 0.000 0.0 IC4H7O+CH3<=>IC3H5CHO+CH4 2.400E+013 0.000 0.0 IC4H7O+O<=>IC3H5CHO+OH 6.000E+012 0.000 0.0 IC4H7O+OH<=>IC3H5CHO+H2O 1.810E+013 0.000 0.0 IC4H7O+H<=>IC3H5CHO+H2 1.990E+013 0.000 0.0 IC3H5CHO+OH<=>IC3H5CO+H2O 2.690E+010 0.760 -340.0 IC3H5CHO+HO2<=>IC3H5CO+H2O2 1.000E+012 0.000 11920.0 IC3H5CHO+CH3<=>IC3H5CO+CH4 3.980E+012 0.000 8700.0 IC3H5CHO+O<=>IC3H5CO+OH 7.180E+012 0.000 1389.0 IC3H5CHO+O2<=>IC3H5CO+HO2 2.000E+013 0.000 40700.0 IC3H5CHO+H<=>IC3H5CO+H2 2.600E+012 0.000 2600.0 IC3H5CO<=>C3H5-T+CO 1.278E+020 -1.890 34460.0 TC3H6OCHO+OH<=>TC3H6CHO+HO2 2.018E+017 -1.200 21010.0 TC3H6OCHO<=>CH3COCH3+HCO 3.980E+013 0.000 9700.0 IC3H5CHO+H<=>TC3H6CHO 1.300E+013 0.000 1200.0 IC3H6CO+H<=>TC3H6CHO 1.300E+013 0.000 4800.0 TC3H6CHO+H2<=>IC3H7CHO+H 2.160E+005 2.380 18990.0 IC4H7O+OH<=>IC4H7OOH 1.000E+011 0.000 0.0 IC4H7O+H<=>IC4H7OH 4.000E+013 0.000 0.0 IC4H7OH+H<=>IC4H8OH 1.000E+013 0.000 1200.0 IC4H7O+H2<=>IC4H7OH+H 9.050E+006 2.000 17830.0 IC4H7+OH<=>IC4H7OH 3.000E+013 0.000 0.0 IC4H7OH+HCO<=>IC4H7O+CH2O 3.020E+011 0.000 18160.0 TC3H6CHO+CH2O<=>IC3H7CHO+HCO 2.520E+008 1.900 18190.0 TC3H6CHO+IC4H8<=>IC3H7CHO+IC4H7 4.700E+002 3.300 19840.0 IC3H6CO+OH<=>IC3H7+CO2 1.730E+012 0.000 -1010.0 TC3H6CHO+OH<=>TC3H6OHCHO 5.000E+013 0.000 0.0 TC3H6OH+HCO<=>TC3H6OHCHO 1.810E+013 0.000 0.0 CH3COCH3+H<=>TC3H6OH 8.000E+012 0.000 9500.0 IC3H5OH+H<=>TC3H6OH 6.250E+011 0.510 4020.0 C3H5-T+OH<=>IC3H5OH 5.000E+013 0.000 0.0 TC3H6CHO+O2<=>TC3H6O2CHO 1.990E+017 -2.100 0.0 TC3H6O2CHO<=>IC3H5O2HCHO 6.000E+011 0.000 29880.0 TC3H6O2CHO<=>TC3H6O2HCO 1.000E+011 0.000 25750.0 IC3H5CHO+HO2<=>IC3H5O2HCHO 2.230E+011 0.000 10600.0 TC3H6O2HCO=>CH3COCH3+CO+OH 4.244E+018 -1.430 4800.0 TC3H6OH+O2<=>CH3COCH3+HO2 2.230E+013 0.000 0.0 IC3H6CO+OH<=>TC3H6OH+CO 2.000E+012 0.000 -1010.0 TC3H6CHO+HO2<=>IC3H7CHO+O2 3.675E+012 0.000 1310.0 TC3H6CHO+CH3<=>IC3H5CHO+CH4 3.010E+012 -0.320 -131.0 TC4H8CHO<=>IC3H5CHO+CH3 1.000E+013 0.000 26290.0 TC4H8CHO<=>IC4H8+HCO 8.520E+012 0.000 20090.0 TC4H8CHO+O2<=>O2C4H8CHO 2.000E+012 0.000 0.0 O2C4H8CHO<=>O2HC4H8CO 2.160E+011 0.000 15360.0 IC4H8O2H-T+CO<=>O2HC4H8CO 1.500E+011 0.000 4809.0 IC4H7O+IC4H8<=>IC4H7OH+IC4H7 2.700E+011 0.000 4000.0 IC4H6OH+HO2=>CH2CCH2OH+CH2O+OH 1.446E+013 0.000 0.0 IC4H8+CH2CCH2OH<=>IC4H7+C3H5OH 7.940E+011 0.000 20500.0 CH2CCH2OH+H2O2<=>C3H5OH+HO2 3.010E+009 0.000 2583.0 C3H5OH+OH<=>CH2CCH2OH+H2O 5.060E+012 0.000 5960.0 C3H5OH+H<=>CH2CCH2OH+H2 3.900E+005 2.500 5821.0 C3H5OH+O2<=>CH2CCH2OH+HO2 4.000E+013 0.000 60690.0 C3H5OH+CH3<=>CH2CCH2OH+CH4 2.400E+011 0.000 8030.0 CH2CCH2OH+CH3<=>IC4H7OH 3.000E+013 0.000 0.0 CH2CCH2OH+H<=>C3H5OH 1.000E+014 0.000 0.0 CH2CCH2OH+O2=>CH2OH+CO+CH2O 4.335E+012 0.000 0.0 CH2CCH2OH<=>C2H2+CH2OH 2.163E+040 -8.310 45110.0 C3H4-A+OH<=>CH2CCH2OH 8.500E+012 0.000 2000.0 C3H5-A+C2H3=>C5H6+H+H 1.600E+035 -14.000 61137.7 C3H5-A+C3H3=>C6H6+H+H 5.600E+020 -2.540 1696.9 C3H4-A+C3H3<=>C6H6+H 1.400E+012 0.000 9990.4 C4H6+C2H3=>C6H6+H2+H 5.620E+011 0.000 3240.0 C4H5-N+C2H3<=>C6H6+H2 1.840E-013 7.070 -3611.0 C4H5-2+C2H2<=>C6H6+H 5.000E+014 0.000 25000.0 C4H5-2+C2H4<=>C5H6+CH3 5.000E+014 0.000 25000.0 C6H2+H<=>C6H3 1.100E+030 -4.920 10800.0 C6H3+H<=>C4H2+C2H2 2.800E+023 -2.550 10780.0 C6H3+H<=>L-C6H4 3.400E+043 -9.010 12120.0 C6H3+H<=>C6H2+H2 3.000E+013 0.000 0.0 C6H3+OH<=>C6H2+H2O 4.000E+012 0.000 0.0 L-C6H4+H<=>C6H5 1.700E+078 -19.720 31400.0 L-C6H4+H<=>C-C6H4+H 1.400E+054 -11.700 34500.0 L-C6H4+H<=>C6H3+H2 1.330E+006 2.530 9240.0 L-C6H4+OH<=>C6H3+H2O 3.100E+006 2.000 430.0 C-C6H4+H<=>C6H5 2.400E+060 -13.660 29500.0 C4H3-N+C2H2<=>L-C6H4+H 2.500E+014 -0.560 10600.0 C4H3-N+C2H2<=>C6H5 9.600E+070 -17.770 31300.0 C4H3-N+C2H2<=>C-C6H4+H 6.900E+046 -10.010 30100.0 C4H3-I+CH3<=>C5H6 1.000E+012 0.000 0.0 C4H2+C2H<=>C6H2+H 9.600E+013 0.000 0.0 C4H2+C2H<=>C6H3 4.500E+037 -7.680 7100.0 C4H4+C2H<=>L-C6H4+H 1.200E+013 0.000 0.0 !TOLUENE SUBMECHANISM!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !BASED ON HP LIM OF ADDITION REACTION FROM KLIPPENSTEIN !PROC. COMBUST. INST 31 (2007) 221-229 C6H5CH3(+M) = C6H5CH2+H(+M) 2.78E+15 0.17 9.1168E+04 LOW/1.00E+98 -22.855 9.9882E+04/ TROE/6.547194E-02 1.511253E+01 9.999996E+09 7.596123E+07/ !BASED ON HP LIM OF ADDITION REACTION FROM KLIPPENSTEIN !PROC. COMBUST. INST 31 (2007) 221-229 C6H5CH3(+M) = C6H5+CH3(+M) 1.95E+27 -3.16 1.07447E+05 LOW/1.00E+98 -22.966 1.2208E+05/ TROE/7.054562E-01 9.999989E+09 4.599180E+02 8.213938E+09/ !OEHSCHLAGER C&F (2006)195-208 C6H5CH3+O2 = C6H5CH2+HO2 2.18E+7 2.5 46045.0 !BAULCH,D.L.; COBOS,C.J. !EVALUATED KINETIC DATA FOR COMBUSION MODELLING. SUPPLEMENT I !J. PHYS. CHEM. REF. DATA 23, 847-1033 (1994) C6H5CH3+HO2 = C6H5CH2+H2O2 3.97E+11 0.00 14069.38 !OEHLSCHLAEGER, J. PHYS. CHEM. A, VOL. 110, NO. 32, 2006 C6H5CH3+H = C6H5CH2+H2 6.47E+0 3.98 3384.0 !TAKAMASA SETA, MASAKAZU NAKAJIMA, AND AKIRA MIYOSHI !J. PHYS. CHEM. A, 2006, 110 (15), 5081-5090 C6H5CH3+OH = C6H5CH2+H2O 1.770E+05 2.39 -602.0 !HOFFMANN,A.; KLATT,M.; WAGNER,H.GG. !Z. PHYS. CHEM. (NEUE FOLGE) 168, 1-12 (1990) C6H5CH3+O = C6H5CH2+OH 6.3E+11 0.0 0.0 !2 PARAMETER FIT TO AVAILABLE RATE DATA ON NIST KINETIC DATA BASE (ONLINE) C6H5CH3+CH3 = C6H5CH2+CH4 2.939E+11 0.0 9245.0 !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 C6H5CH3+HCO = C6H5CH2+CH2O 3.77E+13 0.0 23787.4 !3 PARAMETER FIT FROM NIST ONLINE DATA BASE. VERY LIMITED DATA SET. !C6H5CH3+C6H5 = C6H6+C6H5CH2 2.68E-01 3.95 877.06 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH3+C2H3 = C6H5CH2+C2H4 4.0E+12 0.0 8000.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH3+C3H5-A = C6H5CH2+C3H6 1.6E+12 0.0 15100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH3+C3H3 = C6H5CH2+C3H4-P 1.6E+12 0.0 15100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH3+C4H5-I = C6H5CH2+C4H6 1.6E+12 0.0 15100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH3+C4H5-N = C6H5CH2+C4H6 1.6E+12 0.0 15100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH3+C5H5 = C6H5CH2+C5H6 1.6E+12 0.0 11100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH3+C6H5 = C6H5CH2+C6H6 7.9E+13 0.0 12000.0 !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 C6H5CH3+C6H5O=C6H5CH2+C6H5OH 5.43E+12 0.00 20923.0 !TST,SAKAI !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH3+C6H4CH3 = C6H5CH2+C6H5CH3 7.9E+13 0.0 12000.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH3+OC6H4CH3 = C6H5CH2+HOC6H4CH3 1.6E+11 0.0 15100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH3+C6H5CH2OO = C6H5CH2+BZCOOH 4.0E+11 0.0 14000.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH3+C6H5CH2O = C6H5CH2+C6H5CH2OH 1.6E+11 0.0 11100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH3+HOC6H4CH2 = C6H5CH2+HOC6H4CH3 1.6E+11 0.0 15100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 !BOUNACEUR LIKENED THIS RATES TO BENZENE. I HAVE CORRECTED THE !A-FACTOR BY *5/6 TO ACCOUNT FOR ONE POSITION MISSING C6H5CH3+H = C6H4CH3+H2 5.0E+8 1.0 16800.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 !BOUNACEUR LIKENED THIS RATES TO BENZENE. I HAVE CORRECTED THE !A-FACTOR BY *5/6 TO ACCOUNT FOR ONE POSITION MISSING C6H5CH3+O = C6H4CH3+OH 1.66E+13 0.0 14700.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 !BOUNACEUR LIKENED THIS RATES TO BENZENE. I HAVE CORRECTED THE !A-FACTOR BY *5/6 TO ACCOUNT FOR ONE POSITION MISSING C6H5CH3+OH = C6H4CH3+H2O 1.33E+8 1.42 1450.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 !BOUNACEUR LIKENED THIS RATES TO BENZENE. I HAVE CORRECTED THE !A-FACTOR BY *5/6 TO ACCOUNT FOR ONE POSITION MISSING C6H5CH3+HO2 = C6H4CH3+H2O2 3.33E+11 0.0 28900.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 !BOUNACEUR LIKENED THIS RATES TO BENZENE. I HAVE CORRECTED THE !A-FACTOR BY *5/6 TO ACCOUNT FOR ONE POSITION MISSING C6H5CH3+CH3 = C6H4CH3+CH4 1.6E+12 0.0 15000.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH3+O = OC6H4CH3+H 1.7E+13 0.0 3600.0 !TAKAMASA SETA, MASAKAZU NAKAJIMA, AND AKIRA MIYOSHI !J. PHYS. CHEM. A, 2006, 110 (15), 5081-5090 !BENZENE A-FACTOR *5/6 TO ACCOUNT FOR ONE POSITION MISSING C6H5CH3+OH = HOC6H4CH3+H 110.0 3.25 5590.0 !ELLIS, C.; SCOTT, M.S.; WALKER, R.W., !COMBUST. FLAME 132, 291-304 (2003) C6H5CH3+H = C6H6+CH3 9.494E+05 2.00 944.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH2 => C5H5+C2H2 6.0E+13 0.0 70000.0 ! !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH2 = C3H3+C4H4 2.0E+14 0.0 83600.0 !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 C6H5CH2+O = C6H5CHO+H 2.11E+14 0.0 0.0 !SAKAI !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 C6H5CH2+O = C6H5+CH2O 1.19E+14 0.0 0.0 !SAKAI !HIPPLER, H.; REIHS, C.; TROE, J., !SYMP. INT. COMBUST. PROC., 23 37-43, 1991 C6H5CH2+OH = C6H5CH2OH 2.0E13 0.0 0.0 !WKM !3 PARAM FIT TO THE TWO EXPRESSIONS ABOVE, !CREATES ERRORS BUT NOT IMPORTANT. C6H5CH2+HO2 = BZCOOH 6.75E+44 -17.47518 -45232.0 !WKM !CHOSEN TO IMPROVE AGREEMENT WITH HIGH PRESSURE SHOCK TUBE EXPERIMENTS !SHEN ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 165-172 !APPROXIMATELY A FACTOR OF 2 INCREASE ON DA SILVA'S NUMBER ABOVE (800 - 2000) C6H5CH2+HO2 = C6H5CH2O+OH 1.0E+13 0.0 0.0 !ERGUT ET AL !COMBUSTION AND FLAME 144 (2006) 757-772 C6H5CH2+CH3 = C6H5C2H5 1.19E+13 0.0 221.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H4CH3+O2 = OC6H4CH3+O 2.6E13 0.0 6100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H4CH3+O2 = O-C6H4O2+CH3 3.0E+13 0.0 9000.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H4CH3+H = C6H5CH3 1.0E+14 0.0 0.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H4CH3+H = C6H5CH2+H 1.0E+13 0.0 0.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H4CH3+O = OC6H4CH3 1.0E+14 0.0 0.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H4CH3+OH = HOC6H4CH3 1.0E+13 0.0 0.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H4CH3+HO2 = OC6H4CH3+OH 5.0E+12 0.0 0.0 !MURAKAMI ET AL. !J. PHYS. CHEM. A 2007, 111, 13200-13208 !THE OTHER PATHWAYS WERE NOT INCLUDED AS THE DISSOCIATION IS DOMINANT !THROUGHOUT THE REGIME (~95%) C6H5CH2OO(+M) = C6H5CH2+O2(+M) 4.17000E+36 -7.06798E+00 3.22350E+04 LOW / 1.79700E-06 5.40000E+00 -7.63000E+03/ TROE /6.114198E-01 9.999806E+09 1.037924E+00 1.786062E+09/ !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH2OO+H = BZCOOH 1.0E+14 0.0 0.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH2OO+HO2 = BZCOOH+O2 2.0E+11 0.00 0.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH2OO+C6H5CH2OO = C6H5CH2OH+C6H5CHO+O2 1.4E+10 0.0 -720.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH2OO+C6H5CH2OO = C6H5CH2O+C6H5CH2O+O2 6.3E+10 0.0 -720.0 !WKM !ESTIMATED C6H5CH2O+OH = BZCOOH 2.0E13 0.0 0.0 !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 !!!!!!!!!!!!!!PRESSURE DEPENDANCE!!!!!!!!!!!!!!!!!!! !C6H5CH2O = C6H5CHO+H 2.73E+09 0.0 7289.0 !SAKAI,1ATM !C6H5CH2O = C6H5+CH2O 3.29E+08 0.0 10268.0 !SAKAI,1ATM C6H5CH2O = C6H5CHO+H 1.99E+13 0.0 18728.0 !SAKAI,HPLIMIT C6H5CH2O = C6H5+CH2O 8.55E+13 0.0 26017.0 !SAKAI,HPLIMIT !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH2O+O2 = C6H5CHO+HO2 6.0E+10 0.0 1600.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 OC6H4CH3 = C6H6+CO+H 7.6E+11 0.0 43800.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 OC6H4CH3+H = HOC6H4CH3 1.0E+14 0.0 0.0 !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 C6H5CH2+C6H5CH2 = C14H14 5.00E+12 0.0 454.0 !OEHLSCHLAEGER2005 !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 C14H14 = C14H13+H 1.00E+16 0.0 83660.0 !OEHLSCHLAEGER2005 !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 C14H14+H = C14H13+H2 3.16E+12 0.0 0.0 !OEHLSCHLAEGER2005 !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 C14H14+O2 = C14H13+HO2 2.80E+12 0.0 35000.0 !OEHLSCHLAEGER2005 !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 C14H14+O = C14H13+OH 8.40E+11 0.0 -2000.0 !OEHLSCHLAEGER2005 !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 C14H14+OH = C14H13+H2O 7.00E+09 1.0 -1100.0 !OEHLSCHLAEGER2005 !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 C14H14+HO2 = C14H13+H2O2 5.40E+11 0.0 12000.0 !OEHLSCHLAEGER2005 !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 C14H14+CH3 = C14H13+CH4 2.20E+12 0.0 9100.0 !OEHLSCHLAEGER2005 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C14H14+C3H5-A = C14H13+C3H6 2.2E+12 0.0 9100.0 !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 C14H14+C6H5CH2 = C14H13+C6H5CH3 2.20E+11 0.0 9100.0 !OEHLSCHLAEGER2005 !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 C14H14+C6H5 = C14H13+C6H6 1.06E+14 0.0 9949.0 !BOUNACEUR2005,TABLEV ESTIMATED AA !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 C14H14+C6H5O = C14H13+C6H5OH 5.43E+12 0.0 20923.0 !EQUAL TO C6H5CH3+C6H5O !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 C14H13 = C14H12+H 7.90E+15 0.0 51864.0 !OEHLSCHLAEGER2005 !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 C14H13+O2 = C6H5CHO+C6H5CH2O 3.94E+50 -11.5 4.225E+04 !C2H5+O2,A-FACTOR*(4/5) !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 C14H13+HO2 = C6H5CH2+C6H5CHO+OH 1.920E+13 0.0 0.0 !EQUAL TO C2H5+HO2 !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 C14H12+O2 = HO2+C14H11 4.00E+13 0.0 58200.0 !EQUAL TO C2H4+O2=C2H3+HO2 !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 C14H12+H = C14H11+H2 8.42E-03 4.62 2583.0 !EQUAL TO C2H4+H=C2H3+H2 !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 C14H12+OH = C14H11+H2O 2.02E+13 0.0 5955.0 !EQUAL TO C2H4+OH=C2H3+H2O !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 C14H12+O = C6H5CO+C6H5CH2 7.95E+03 1.66 657.4 ! !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 C14H11 => C6H5+C2H+C6H5 1.074E+25 -2.217 88474.6 ! !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 C14H11+O2 = C6H5CO+C6H5CHO 1.70E+29 -5.31 6500.0 !EQUAL TO C2H3+O2=CH2O+HCO !WKM !ESTIMATED C14H12+O = C14H11+OH 4.2E+11 0.0 -1940.0 !WKM !ESTIMATED C14H12+HO2 = C14H11+H2O2 2.7E+11 0.0 11640.0 !WKM !ESTIMATED C14H12+CH3 = C14H11+CH4 1.1E+12 0.0 8827.0 !WKM !ESTIMATED C14H12+C3H5-A = C14H11+C3H6 1.1E+12 0.0 8827.0 !WKM !ESTIMATED C14H12+C6H5O = C14H11+C6H5OH 5.43E+12 0.0 20923.0 !WKM !ESTIMATED C14H12+C6H5CH2 = C14H11+C6H5CH3 1.1E+11 0.0 8827.0 !WKM !LOW T CHEM OF BIBENZYL !WKM !ESTIMATED C14H13+O2 = C14H13OO 8.0E+12 0.0 0.0 !WKM !ESTIMATED C14H13+HO2 = C14H13O+OH 7.0E+12 0.0 -1000.0 !WKM !ESTIMATE FROM LLNL N-HEPTANE C6H5CH2+C6H5CHO = C14H13O 1.0E+11 0.0 12900.0 !C7H15O-4=NC3H7CHO+NC3H7 !WKM !ESTIMATED C14H13OOH+C6H5CH2 = C14H13OO+C6H5CH3 1.44E+10 0.0 17700.0 !WKM !ESTIMATE FROM LLNL N-HEPTANE C14H13OO+HO2 = C14H13OOH+O2 1.750E+10 0.0 -3.275E+03 !C7H15O2-1+HO2=C7H15O2H-1+O2 !WKM !ESTIMATE FROM LLNL N-HEPTANE C14H13OO+H2O2 = C14H13OOH+HO2 2.400E+12 0.0 1.000E+04 !H2O2+C7H15O2-1=HO2+C7H15O2H-1 !WKM !ESTIMATED C14H13O+OH = C14H13OOH 2.0E+13 0.0 0.0 !WKM !ESTIMATED FROM METHODS DESCRIBED IN CURRAN'S N-HEPTANE !C&F 114: 149-177 (1998) C14H13OO = C14H12OOH 2.59E+12 0.0 21374.0 !WKM !ESTIMATE FROM LLNL N-HEPTANE C14H12+HO2 = C14H12OOH 1.0E+11 0.0 10530.0 !WKM !ESTIMATE FROM LLNL N-HEPTANE C14H12OOH+O2 = C14H12O2H-1O2 8.0E+12 0.0 0.0 !WKM !ESTIMATE FROM LLNL N-HEPTANE C14H12O2H-1O2 = C14H11O-1O2H+OH 1.295E+12 0.0 18374.0 !WKM !ESTIMATE FROM LLNL N-HEPTANE C14H11O-1O2H = C6H5CHO+C6H5CO+OH 1.0E+16 0.0 43000.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CHO = C6H5CO+H 4.0E+15 0.0 83700.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CHO+O2 = C6H5CO+HO2 7.0E+11 0.0 39500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CHO+H = C6H6+HCO 5.8E+13 0.0 8100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CHO+H = C6H5CO+H2 4.0E+13 0.0 3200.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CHO+O = C6H5CO+OH 6.0E+12 0.0 1800.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CHO+OH = C6H5CO+H2O 7.8E+12 0.0 0.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CHO+HO2 = C6H5CO+H2O2 3.0E+12 0.0 11000.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CHO+CH3 = C6H5CO+CH4 2.0E-6 5.6 1500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CHO+C2H5 = C6H5CO+C2H6 1.3E+12 0.0 7500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CHO+C3H5-A = C6H5CO+C3H6 1.3E+12 0.0 11500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CHO+C4H5-I = C6H5CO+C4H6 1.3E+12 0.0 11500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CHO+C4H5-N = C6H5CO+C4H6 1.3E+12 0.0 7500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CHO+C5H5 = C6H5CO+C5H6 1.3E+11 0.0 11500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CHO+C6H5 = C6H5CO+C6H6 1.3E+11 0.0 11500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CHO+C6H5CH2 = C6H5CO+C6H5CH3 1.3E+11 0.0 11500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CHO+C6H5O = C6H5CO+C6H5OH 1.3E+11 0.0 11500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CHO+OC6H4CH3 = C6H5CO+HOC6H4CH3 1.3E+11 0.0 11500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CHO+HOC6H4CH2 = C6H5CO+HOC6H4CH3 1.3E+11 0.0 11500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CO = C6H5+CO 4.0E+14 0.0 29500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH3+O2 = OC6H4CH3+HO2 1.0E+13 0.0 38900.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH3+O2 = HOC6H4CH2+HO2 2.1E+12 0.0 39700.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH3+H = C6H5OH+CH3 5.8E+13 0.0 8100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH3+H = OC6H4CH3+H2 1.2E+14 0.0 12400.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH3+O = OC6H4CH3+OH 1.3E+13 0.0 2900.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH3+OH = OC6H4CH3+H2O 1.4E+8 1.4 -960.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH3+HO2 = OC6H4CH3+H2O2 1.0E+12 0.0 10000.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH3+CH3 = OC6H4CH3+CH4 1.8E+11 0.0 7700.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH3+C6H5 = OC6H4CH3+C6H6 4.9E+12 0.0 4400.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH3+C5H5 = OC6H4CH3+C5H6 4.9E+11 0.0 9400.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH3+C3H5-A = OC6H4CH3+C3H6 4.9E+11 0.0 9400.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH3+C4H5-I = OC6H4CH3+C4H6 4.9E+11 0.0 9400.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH3+C4H5-N = OC6H4CH3+C4H6 4.9E+11 0.0 9400.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH3+C6H5O = OC6H4CH3+C6H5OH 4.9E+11 0.0 9400.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH3+H = HOC6H4CH2+H2 1.2E+14 0.0 8400.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH3+O = HOC6H4CH2+OH 6.3E+11 0.0 0.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH3+OH = HOC6H4CH2+H2O 5.2E+9 1.0 870.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH3+HO2 = HOC6H4CH2+H2O2 4.0E+11 0.0 14000.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH3+CH3 = HOC6H4CH2+CH4 1.6E+12 0.0 11100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH3+C3H5-A = HOC6H4CH2+C3H6 1.6E+12 0.0 15100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH3+C3H3 = HOC6H4CH2+C3H4-P 1.6E+12 0.0 15100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH3+C4H5-I = HOC6H4CH2+C4H6 1.6E+12 0.0 15100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH3+C4H5-N = HOC6H4CH2+C4H6 1.6E+12 0.0 11100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH3+C5H5 = HOC6H4CH2+C5H6 1.6E+11 0.0 15100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH3+C6H5 = HOC6H4CH2+C6H6 7.9E+13 0.0 12000.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH3+C6H5O = HOC6H4CH2+C6H5OH 1.6E+11 0.0 15100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH3+C6H4CH3 = OC6H4CH3+C6H5CH3 7.9E+13 0.0 12000.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH3+OC6H4CH3 = HOC6H4CH2+HOC6H4CH3 1.6E+11 0.0 15100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH3+C6H5CH2OO = HOC6H4CH2+BZCOOH 4.0E+11 0.0 14000.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH3+C6H5CH2O = HOC6H4CH2+C6H5CH2OH 1.6E+11 0.0 11100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH2+O2 = HOC6H4CH2OO 4.6E+11 0.0 -380.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH2+O2 = HOC6H4CH2O+O 6.3E+12 0.0 40000.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH2+H = HOC6H4CH3 1.0E+14 0.0 0.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH2+HO2 = HOC6H4CH2OOH 5.0E+12 0.0 0.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH2+CH3 = C6H5OH+C2H4 5.0E+12 0.0 0.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH2OO = HOC6H4CHO+OH 3.4E+9 1.0 37500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH2O = HOC6H4CHO+H 2.0E+13 0.0 27500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CH2O+O2 = HOC6H4CHO+HO2 6.0E+10 0.0 1600.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CHO+H = HOC6H4CO+H2 4.0E+13 0.0 3200.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CHO+O = HOC6H4CO+OH 6.0E+12 0.0 1800.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CHO+OH = HOC6H4CO+H2O 7.8E+12 0.0 0.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CHO+HO2 = HOC6H4CO+H2O2 3.0E+12 0.0 11000.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CHO+CH3 = HOC6H4CO+CH4 2.0E-6 5.6 1500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOC6H4CO = C6H5O+CO 4.0E+14 0.0 29500.0 !WKM !ESTIMATED HOC6H4CH2O+OH = HOC6H4CH2OOH 2.0E+13 0.0 0.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH2OH+O2 = C6H5CHOH+HO2 1.4E+12 0.0 34000.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH2OH+O2 = C6H5CH2O+HO2 2.0E+14 0.0 41400.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH2OH+H = C6H6+CH2OH 5.8E+13 0.0 8100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH2OH+H = C6H5CHOH+H2 8.0E+13 0.0 6400.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH2OH+O = C6H5CHOH+OH 4.2E+11 0.0 -2000.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH2OH+OH = C6H5CHOH+H2O 3.9E+9 1.0 -1100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH2OH+HO2 = C6H5CHOH+H2O2 2.7E+11 0.0 12000.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH2OH+CH3 = C6H5CHOH+CH4 1.1E+12 0.0 9100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH2OH+C3H3 = C6H5CHOH+C3H4-P 1.1E+12 0.0 13100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH2OH+C3H5-A = C6H5CHOH+C3H6 1.1E+12 0.0 13100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH2OH+C4H5-I = C6H5CHOH+C4H6 1.1E+12 0.0 13100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH2OH+C4H5-N = C6H5CHOH+C4H6 1.1E+12 0.0 13100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH2OH+C5H5 = C6H5CHOH+C5H6 1.1E+12 0.0 9100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH2OH+C6H5 = C6H5CHOH+C6H6 5.2E+13 0.0 10000.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH2OH+C6H5O = C6H5CHOH+C6H5OH 1.1E+11 0.0 13100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH2OH+C6H5CH2 = C6H5CHOH+C6H5CH3 1.1E+11 0.0 13100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH2OH+C6H4CH3= C6H5CHOH+C6H5CH3 5.2E+13 0.0 10000.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH2OH+OC6H4CH3 = C6H5CHOH+HOC6H4CH3 1.1E+11 0.0 13100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH2OH+HOC6H4CH2 = C6H5CHOH+HOC6H4CH3 1.1E+11 0.0 13100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH2OH+C6H5CH2O = C6H5CHOH+C6H5CH2OH 1.1E+11 0.0 9100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CHOH = C6H5CHO+H 2.0E+14 0.0 23300.0 C6H5C2H5+O2=C6H5CH2CH2+HO2 3.000E+13 0.000 5.229E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C2H5+O2=C6H5CHCH3+HO2 2.200E+12 0.000 3.722E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C2H5+H=C6H5CH2CH2+H2 6.650E+05 2.540 6.756E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C2H5+H=C6H5CHCH3+H2 3.376E+05 2.36 207 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C2H5+O=C6H5CH2CH2+OH 9.800E+05 2.430 4.750E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C2H5+O=C6H5CHCH3+OH 6.600E+05 2.430 1.210E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C2H5+OH=C6H5CH2CH2+H2O 5.270E+09 0.970 1.586E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C2H5+OH=C6H5CHCH3+H2O 2.764E+04 2.640 -1.919E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C2H5+HO2=C6H5CH2CH2+H2O2 2.380E+04 2.550 1.649E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C2H5+HO2=C6H5CHCH3+H2O2 6.80E+03 2.55 10114 !!!WALKER C6H5C2H5+CH3=C6H5CH2CH2+CH4 4.521E-01 3.650 7.154E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C2H5+CH3=C6H5CHCH3+CH4 3.690E+00 3.310 4.002E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C2H5+C2H3=C6H5CH2CH2+C2H4 6.000E+02 3.30 10502.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H5+C2H3=C6H5CHCH3+C2H4 1.000E+03 3.10 8829.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H5+C2H5=C6H5CH2CH2+C2H6 3.160E+11 0.00 12300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H5+C2H5=C6H5CHCH3+C2H6 5.010E+10 0.00 10400.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H5+C3H5-A=C6H5CH2CH2+C3H6 7.940E+11 0.00 20500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H5+C3H5-A=C6H5CHCH3+C3H6 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H5+C3H5-T=C6H5CH2CH2+C3H6 7.940E+11 0.00 20500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H5+C3H5-T=C6H5CHCH3+C3H6 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H5+C3H5-S=C6H5CH2CH2+C3H6 7.940E+11 0.00 20500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H5+C3H5-S=C6H5CHCH3+C3H6 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H5+C6H5=C6H5CH2CH2+C6H6 7.940E+11 0.00 20500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H5+C6H5=C6H5CHCH3+C6H6 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H5+C6H5CH2=C6H5CH2CH2+C6H5CH3 7.940E+11 0.00 20500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H5+C6H5CH2=C6H5CHCH3+C6H5CH3 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H5+C6H5CHCH3=C6H5CH2CH2+C6H5C2H5 7.940E+11 0.00 20500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H5+C6H5CHCH3=C6H5CHCH3+C6H5C2H5 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H5+CH3O=C6H5CH2CH2+CH3OH 2.170E+11 0.000 6.458E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C2H5+CH3O=C6H5CHCH3+CH3OH 4.000E+01 2.900 8.609E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5CH2CH2+O2=C6H5CH2CH2OO 4.52E+12 0.0 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5CHCH3+O2=C6H5CHOOCH3 6.0E+11 0.0 3000.0 !Y. Murakami, T. Oguchi, K. Hashimoto, Y. Nosaka, J. Phys. Chem. A 113 (2009) 10652--10666. C6H5CH2CH2OO=C6H5C2H3+HO2 1E+10 0.86 27600 !M. Altarawneh, B. Z. Dlugogorski, E. M. Kennedy, J. C. Mackie, Proc. Combust. Inst 34 (2013) 315--323. C6H5CHOOCH3=C6H5C2H3+HO2 5E+10 0.76 27200 !M. Altarawneh, B. Z. Dlugogorski, E. M. Kennedy, J. C. Mackie, Proc. Combust. Inst 34 (2013) 315--323. /2 !Betascissions C6H5C2H3+H = C6H5CH2CH2 2.50E+11 0.50 2620 C6H5C2H3+H = C6H5CHCH3 2.50E+11 0.50 2620 C2H4+C6H5 = C6H5CH2CH2 2.000E+11 0.00 7800.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CHCH3+O2 = C6H5C2H3+HO2 7.0E+11 0.0 15000.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH2CH2+O2 = C6H5C2H3+HO2 1.5E+12 0.0 5000.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CHCH3+HO2 = C6H5CHO+CH3+OH 1.0E+13 0.0 0.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5CH2CH2+HO2 = C6H5CH2+CH2O+OH 5.0E+12 0.0 0.0 !MM C6H5CHCH3+H = C6H5C2H5 1e+13 0.0 0.0 !!ERGUT ET AL !!COMBUSTION AND FLAME 144 (2006) 757-772 !C6H5CHCH3 = C6H5C2H3+H 3.16E+13 0.0 50669.0 !MM !ERGUT ET AL !COMBUSTION AND FLAME 144 (2006) 757-772 C6H5C2H3 = C6H6+C2H2 1.58E+11 0.0 58440.0 !ERGUT ET AL !COMBUSTION AND FLAME 144 (2006) 757-772 C6H5+C2H4 = C6H5C2H3+H 2.51E+12 0.0 6200.0 !!ERGUT ET AL !MM !!COMBUSTION AND FLAME 144 (2006) 757-772 !C6H5C2H3+O = C6H5+CH2CHO 3.5E+13 0.0 2832.0 !ERGUT ET AL !COMBUSTION AND FLAME 144 (2006) 757-772 C6H5C2H3+H = C6H5CCH2+H2 3.23E+7 2.095 15842.0 !ERGUT ET AL !COMBUSTION AND FLAME 144 (2006) 757-772 C6H5C2H3+OH = C6H5CCH2+H2O 2.11E+13 0.0 4571.0 !ERGUT ET AL !COMBUSTION AND FLAME 144 (2006) 757-772 C6H5CCH2+O2 = C6H5O+CH2CO 1.88E+12 0.0 7469.0 !ERGUT ET AL !COMBUSTION AND FLAME 144 (2006) 757-772 C6H5CCH2+H = C6H5C2H3 1.11E+16 -0.817 690.0 !ERGUT ET AL !COMBUSTION AND FLAME 144 (2006) 757-772 C6H5+C2H2 = C6H5CCH2 1.10E+41 -8.61 18152.0 !ERGUT ET AL !COMBUSTION AND FLAME 144 (2006) 757-772 C6H5C2H3+H = C6H5CHCH+H2 5.07E+7 1.93 12951.0 !ERGUT ET AL !COMBUSTION AND FLAME 144 (2006) 757-772 C6H5C2H3+OH = C6H5CHCH+H2O 2.02E+13 0.0 5955.0 !ERGUT ET AL !COMBUSTION AND FLAME 144 (2006) 757-772 C6H5C2H3+O = C6H5CHCH+OH 7.55E+06 1.91 3736.0 !ERGUT ET AL !COMBUSTION AND FLAME 144 (2006) 757-772 C6H5+C2H2 = C6H5CHCH 6.7E+34 -7.04 10987.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 C6H5C2H3+O2 = C6H5CCH2+HO2 2.0E+13 0.0 57900.0 !WANG ET AL. !C&F, 110: 173. 1994 C6H5+H(+M) = C6H6(+M) 1.0E+14 0.0 0.0 LOW / 6.6E+75 -16.3 7000.0 / TROE / 1.0 0.1 584.9 6113.0 / H2 /2.0/ H2O /6.0/ CH4 /2.0/ CO /1.5/ CO2 /2.0/ !EMDEE ET AL. !J. PHYS. CHEM. 1992, 96, 2151-2161 C6H6+O2 = C6H5+HO2 6.30E+13 0.0 60000.0 !ALZUETA ET AL. !IJCK 32: 498-522 (2000) C6H6+O = C6H5O+H 2.2E+13 0.0 4530.0 !ALZUETA ET AL. !IJCK 32: 498-522 (2000) C6H6+O = C6H5+OH 2.0E13 0.0 14700.0 !EMDEE ET AL. !J. PHYS. CHEM. 1992, 96, 2151-2161 C6H6+H = C6H5+H2 2.50E+14 0.0 16000.0 !ESTIMATED C6H6+CH3 = C6H5+CH4 7.32E+12 0.0 18920.0 !ESTIMATED C6H6+HO2 = C6H5+H2O2 5.5E+12 0.0 28900.0 !CHEN&BOZ !J. PHYS. CHEM. A 108: 4632 - 4652 2004 C6H6+OH = C6H5+H2O 1.20 4.1 -301.0 !TAKAMASA SETA, MASAKAZU NAKAJIMA, AND AKIRA MIYOSHI !J. PHYS. CHEM. A, 2006, 110 (15), 5081-5090 C6H6+OH = C6H5OH+H 132.0 3.25 5590.0 !CHAOS ET AL. !PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 C6H5 => H+C4H2+C2H2 4.3E+12 0.62 77294. !CHAOS ET AL. !PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 C6H5+CH2O = C6H6+HCO 8.55E+4 2.19 38.0 !CHAOS ET AL. !PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 C6H5+CH2O = C6H5CHO+H 2.91E+4 2.09 -411.0 !CHAOS ET AL. !PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 C6H5+HCO = C6H6+CO 8.55E+4 2.19 38.0 !DA COSTA ET AL. !INT J CHEM KINET 35: 503-524, 2003 C6H5+HO2 = C6H5O+OH 5.0E+12 0.0 0.0 !FRANK ET AL. !!!!MM WARNING!! !SYMP (INT) COMBUST, [PROC] 1994, 25, 833. C6H5+O2 = C6H5O+O 2.6E+13 0.0 6120.0 !FRANK ET AL. !SYMP (INT) COMBUST, [PROC] 1994, 25, 833. !C6H5+O2 = O-C6H4O2+H 3.0E+13 0.0 8980.0 !DA SILVA AND BOZZELLI !J PHYS CHEM 112: 3566-3575 C6H5+O2 = C6H5OO 1.86E+13 -0.22 -711.0 !DA SILVA AND BOZZELLI !J PHYS CHEM 112: 3566-3575 C6H5OO = C6H5O+O 1.27E+15 -0.246 38536.0 !CHAOS ET AL. !PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 C6H5OO+C6H5CH3 = C6H5OOH+C6H5CH2 4.0E+11 0.0 14000.0 !WKM !ESTIMATED C6H5O+OH = C6H5OOH 2.0E+13 0.0 0.0 !CHAOS ET AL. !PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 C6H5OO+C6H5OH = C6H5OOH+C6H5O 1.33E+11 0.0 14000.0 !WKM !ESTIMATED C6H5+C2H5 = C6H5C2H5 5.0E+12 0.0 0.0 !WKM !ESTIMATED C6H5+C2H3 = C6H5C2H3 5.0E+12 0.0 0.0 !DA COSTA ET AL. !INT J CHEM KINET 35: 503-524, 2003 C6H5OH+O2 = C6H5O+HO2 1.0E+13 0.0 38800.0 !DA COSTA ET AL. !INT J CHEM KINET 35: 503-524, 2003 C6H5OH+O = OC6H4OH+H 1.6E+13 0.0 3400.0 !DA COSTA ET AL. !INT J CHEM KINET 35: 503-524, 2003 C6H5OH+H = C6H5O+H2 1.2E+14 0.0 12400.0 !DA COSTA ET AL. !INT J CHEM KINET 35: 503-524, 2003 C6H5OH+O = C6H5O+OH 1.3E+13 0.0 2900.0 !!DA COSTA ET AL. !!INT J CHEM KINET 35: 503-524, 2003 !C6H5OH+OH = C6H5O+H2O 1.4E+8 1.4 -960.0 !Knispel, R et al. !Ber. Bunsenges. Phys. Chem. 94: 1375 - 1379, 1990 C6H5OH+OH = C6H5O+H2O 2.95E+06 2.00 -1312 ! !DA COSTA ET AL. !INT J CHEM KINET 35: 503-524, 2003 C6H5OH+HO2 = C6H5O+H2O2 1.0E+12 0.0 10000.0 !DA COSTA ET AL. !INT J CHEM KINET 35: 503-524, 2003 C6H5OH+CH3 = C6H5O+CH4 1.8E+11 0.0 7700.0 !DA COSTA ET AL. !INT J CHEM KINET 35: 503-524, 2003 C6H5OH+C6H5 = C6H5O+C6H6 4.9E+12 0.0 4400.0 !DA COSTA ET AL. !INT J CHEM KINET 35: 503-524, 2003 C6H5OH+C3H5-A = C6H5O+C3H6 4.9E+11 0.0 9400.0 !DA COSTA ET AL. !INT J CHEM KINET 35: 503-524, 2003 C6H5OH+C4H5-I = C6H5O+C4H6 4.9E+11 0.0 9400.0 !DA COSTA ET AL. !INT J CHEM KINET 35: 503-524, 2003 C6H5OH+H = C6H4OH+H2 1.7E+14 0.0 16000.0 !DA COSTA ET AL. !INT J CHEM KINET 35: 503-524, 2003 C6H5OH+O = C6H4OH+OH 2.0E+13 0.0 14700.0 !DA COSTA ET AL. !INT J CHEM KINET 35: 503-524, 2003 C6H5OH+OH = C6H4OH+H2O 1.4E+13 0.0 4600.0 !DA COSTA ET AL. !INT J CHEM KINET 35: 503-524, 2003 C6H5OH+HO2 = C6H4OH+H2O2 4.0E+11 0.0 28900.0 !DA COSTA ET AL. !INT J CHEM KINET 35: 503-524, 2003 C6H5OH+CH3 = C6H4OH+CH4 2.0E+12 0.0 15000.0 !DA COSTA ET AL. !INT J CHEM KINET 35: 503-524, 2003 C6H4OH+O2 = OC6H4OH+O 2.1E+13 0.0 6100.0 !DA COSTA ET AL. !INT J CHEM KINET 35: 503-524, 2003 C6H4OH+H = C6H5OH 1.0E+14 0.0 0.0 !DA COSTA ET AL. !INT J CHEM KINET 35: 503-524, 2003 OC6H4OH = C5H4OH+CO 7.4E+11 0.0 43800.0 !WKM !REDUCED FROM 2.5E+14 !EMDEE ET AL. !J. PHYS. CHEM. 1992, 96, 2151-2161 C6H5O+H(+M)=C6H5OH(+M) 2.0E+14 0.0 0.0 LOW /1.0E+94 -21.84 13880. / TROE /0.043 304.2 60000. 5896.4 / !XU AND LIN !J PHYS CHEM 110 1672-1677 2006 !WKM !A FACTOR *0.5 TO FIT PYROLYSIS DATA C6H5OH = C5H6+CO 4.31E15 -0.61 74115. !BAULCH AND COBOS !EVALUATED KINETIC DATA FOR COMBUSTION MODELLING !J. PHYS. CHEM. REF. DATA 21, 411-429 (1992) !WKM !A FACTOR REDUCED FROM 2.5E+11 TO 2.0E+11 !TO FIT DATA BENZENE FLOW REACTOR DATA (LOVELL) MM PUT IT BACK TO 2.5 C6H5O = CO+C5H5 2.5E+11 0.0 43900.0 !CHAOS ET AL. !PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 C6H5O+H = CO+C5H6 1.E+13 0.0 0.0 !CHAOS ET AL. !PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 C6H5O+O = C5H5+CO2 1.0E+13 0.0 0.0 !CHAOS ET AL. !PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 C6H5O+O = OC6H4OH 2.6E+10 0.47 800.0 !WKM !ESTIMATED TO IMPROVE AGREEMENT WITH !TOLUENE FLOW REACTOR DATA. PATHWAY TO FORM !PARABENZOQUINONE REMOVED AS IT CAUSED IT TO BUILD !UP AND IT IS NOT SEEN IN THE EXPERIMENT C6H5O+HO2 = O-OC6H5OJ+OH 2.00E+12 0.0 0.0 !ESTIMATED FROM METHODS DESCRIBED IN CURRAN !INT J CHEM KINET 38: 250-275, 2006 P-C6H4O2+H = P-OC6H5OJ 4.0E+12 0.0 9740.0 !ESTIMATED FROM METHODS DESCRIBED IN CURRAN !INT J CHEM KINET 38: 250-275, 2006 O-C6H4O2+H = O-OC6H5OJ 4.0E+12 0.0 6960.0 !ALZUETA ET AL. !INT J CHEM KINET: 30: 683-697, 1998 C6H5O+O = P-C6H4O2+H 4.25E+13 0.0 0.0 !ALZUETA ET AL. !INT J CHEM KINET: 30: 683-697, 1998 C6H5O+O = O-C6H4O2+H 8.5E+13 0.0 0.0 !ALZUETA ET AL. !INT J CHEM KINET: 30: 683-697, 1998 O-C6H4O2 = C5H4O+CO 1.0E+12 0.0 40000.0 !ALZUETA ET AL. !INT J CHEM KINET: 30: 683-697, 1998 P-C6H4O2 = C5H4O+CO 3.7E+11 0.0 59000.0 !ALZUETA ET AL. !INT J CHEM KINET: 30: 683-697, 1998 P-C6H4O2+H = C5H5O+CO 2.5E+13 0.0 4700.0 !ALZUETA ET AL. !INT J CHEM KINET: 30: 683-697, 1998 P-C6H4O2+H = P-C6H3O2+H2 2.0E+12 0.0 8100.0 !ALZUETA ET AL. !INT J CHEM KINET: 30: 683-697, 1998 P-C6H4O2+O = P-C6H3O2+OH 1.4E+13 0.0 14700.0 !ALZUETA ET AL. !INT J CHEM KINET: 30: 683-697, 1998 P-C6H4O2+OH = P-C6H3O2+H2O 1.0E+6 2.0 4000.0 !ALZUETA ET AL. !INT J CHEM KINET: 30: 683-697, 1998 P-C6H3O2+H = P-C6H4O2 1.0E+14 0.0 0.0 !ALZUETA ET AL. !INT J CHEM KINET: 30: 683-697, 1998 P-C6H3O2+H = 2C2H2+2CO 1.0E+14 0.0 0.0 !ALZUETA ET AL. !INT J CHEM KINET: 30: 683-697, 1998 P-C6H3O2+O = C2H2+HCCO+2CO 1.0E+14 0.0 0.0 !CHAOS ET AL. !PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 P-C6H4O2+O = 2CO+C2H2+CH2CO 3.000E+13 0.0 5000.0 !!CHAOS ET AL. !!PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 C5H5+H(+M) = C5H6(+M) 2.600E+14 0.0 0.0 LOW /4.400E+80 -18.28 12994/ TROE /0.0680 400.700 4135.8 5501.9/ CO /1.5/ CO2 /2.0/ H2O /6.0/ H2 /2.0/ CH4 /2.0/ !MACKIE ET AL. !PHYS CHEM CHEM PHYS 3 2467 2001 !TROE FIT ADDED BY WKM (CHEMDIS) C5H6(+M)= C3H4-A+C2H2(+M) 3.8E+17 0.0 1.04E+05 LOW /1.00E+98 -22.25 126321.5/ TROE /1.440547E-01 5.357622E+00 3.283766E+03 6.710101E+09/ CO /1.5/ CO2 /2.0/ H2O /6.0/ H2 /2.0/ CH4 /2.0/ C5H5+CH3=C5H5CH3 1.00E+13 0.0 3000.00 !http://creckmodeling.chem.polimi.it/images/downloads/kineticschemes/version1212/POLIMI_TOT1212.CKI C5H6+CH3=C5H5CH3+H 6.31e+10 0.0 7492.00 !!! 1988PER/RIC621 C5H5CH3=C6H6+H2 2.5E13 0.00 60000.0! !+! C5H5CH3+OH=H2O+FULVENE+H 1.54E+6 2.0 0.0 ! C5H6+OH = C5H5+H2O /2 C5H5CH3+CH3=CH4+FULVENE+H 2.50E+11 0.0 5000.0 !PITZ2001 C5H5CH3+H=H2+FULVENE+H 1.20E+14 0.0 8000.0 !PITZ2001 C5H5CH3+O2=HO2+FULVENE+H 4.0E+13 0 37150.0 !C5H6+O2 = C5H5+HO2 C5H5CH3+HO2=H2O2+FULVENE+H 1.1E+4 2.6 12900.0 !C5H6+O2 = C5H5+HO2 C5H6+C5H5=>A1C4H5+H 11.E+16 -1.407 23454! 5.53350E+16 -1.407 23454 !C. Cavallotti, D. Polino, A. Frassoldati, E. Ranzi, J. Phys. Chem. A. 116 (2012) 3313–3324. C5H5+C5H6=>IND+CH3 3.15E+25 -3.935 23108 ! 1.57398E+25 -3.935 23108 !C. Cavallotti, D. Polino, A. Frassoldati, E. Ranzi, J. Phys. Chem. A. 116 (2012) 3313–3324. C5H5+C5H6=>C6H6+C4H5-N 3.00E+29 -4.515 40873 ! 1.48594E+29 -4.515 40873 !C. Cavallotti, D. Polino, A. Frassoldati, E. Ranzi, J. Phys. Chem. A. 116 (2012) 3313–3324. C5H5+C5H6=>C6H5C2H3+C2H3 2.40E+65 -14.20 74645 ! 1.19399E+65 -14.20 74645 !C. Cavallotti, D. Polino, A. Frassoldati, E. Ranzi, J. Phys. Chem. A. 116 (2012) 3313–3324. C5H5+C5H5=>C10H9+H 5.24E+14 -0.853 3650.0 !Derived from Cavallotti and Polino Proceedings of the Combustion Institute, Volume 34, Issue 1, 2013, Pages 557-564 C5H5+C5H5=C10H10 8E+12 0.0 3000 ! A1C4H5+H=C6H6+C4H5-N 7E12 0.0 4460 !Literature review A1C4H5+H=C6H5C2H3+C2H3 7E12 0.0 4460 !Literature review A1C4H5+H=C6H5CCH2+C2H4 7E12 0.0 4460 !Literature review A1C4H5+OH=C6H5OH+C4H5-N 780 2.88 3221 !2006SET/NAK5081-5090 H+IND=>C6H5+.5C3H4-A+.5C3H4-P .2500E+13 .000 3000.0 OH+IND=>C6H5+C2H4+CO .6000E+13 .000 .0 C10H9=NAPH+H 3.00E+13 0.00 39000.0 !MM Estimated C10H9+H=C10H10 2E+14 0.0 0.0 !Collisional C10H10+H=C4H5-N+C6H6 2.00E+13 0.0 0.000 !+! C10H10+OH=CH2CHCHCHO+C6H6 1.00E+14 0.0 0.000 !+! !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C10H10+O2 = C10H9+HO2 4.0E+13 0 37150.0 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C10H10+HO2 = C10H9+H2O2 1.1E+4 2.6 12900.0 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C10H10+OH = C10H9+H2O 3.08E+6 2.0 0.0 C10H10+C5H5=C5H6+C10H9 1.10E+11 0.00 5505 !!!1997BUR/DVI505-514 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C10H10+C4H5-N=C10H9+C4H6 0.1 4.0 0.0 !1992TSA3-8 (C3H6+H) C10H10+H = C10H9+H2 170E+3 2.50 2484 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C10H10+O = C10H9+OH 4.8E+4 2.71 1100.0 C10H9+HO2=>C6H5CHO+C3H3+OH 5e12 0.0 0.0 !1/2 C6H5CH2+HO2 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C10H10+C2H3 = C10H9+C2H4 0.12 4.0 0.0 !EMDEE ET AL. !J. PHYS. CHEM. 1992, 96, 2151-2161 C10H10+C6H5O = C10H9+C6H5OH 3.16E+11 0.0 8000.0 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C10H10+CH3 = C10H9+CH4 0.18 4.0 0.0 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C10H10+C6H5 = C10H9+C6H6 0.1 4.0 0.0 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+O2 = C5H5+HO2 4.0E+13 0 37150.0 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+HO2 = C5H5+H2O2 1.1E+4 2.6 12900.0 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+OH = C5H5+H2O 3.08E+6 2.0 0.0 !1992TSA3-8 (C3H6+H) C5H6+H = C5H5+H2 340E+3 2.50 2484 !MM X2 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+H = C2H2+C3H5-A 3.87E+36 -6.18 32890.0 !! 7.74E+36 -6.18 32890.0 rate /2 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+O = C5H5+OH 4.8E+4 2.71 1100.0 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+C2H3 = C5H5+C2H4 0.12 4.0 0.0 !EMDEE ET AL. !J. PHYS. CHEM. 1992, 96, 2151-2161 C5H6+C6H5O = C5H5+C6H5OH 3.16E+11 0.0 8000.0 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+CH3 = C5H5+CH4 0.18 4.0 0.0 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+C6H5 = C5H5+C6H6 0.1 4.0 0.0 !1997BUR/DVI505-514 C5H6+C3H5-A = C5H5+C3H6 5.50E+10 0.00 5505 !!/2 !LIN J COMPUT CHEM 21 415-425 2000 C5H5 = C3H3+C2H2 1.98E+68 -15.0 124900.0 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H5+O = C4H5-N+CO 3.2E+13 -0.17 440.0 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H5+O = C5H4O+H 5.8E+13 -0.02 20.0 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H5+OH = C5H5OH 6.5E+14 -0.85 -2730.0 DUP C5H5+OH = C5H5OH 1.1E+43 -8.76 18730.0 DUP C5H5+OH = C5H5OH 1.1E+59 -13.08 33450.0 DUP !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H5+OH = C5H4OH+H 3.5E+57 -12.18 48350.0 !!!!COMBUST. SCI. AND TECH. !!!!2001. VOL. 167. PP. 223-256 C5H5+OH = C4H6+CO 4.0E+14 0.0 4500.0 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H5+HO2 = C5H5O+OH 6.3E+29 -4.69 11650.0 !WKM !REDUCED BY 50% TO PROVIDE !AGREEMENT WITH C5H6 SHOCK TUBE DATA !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H5+O2 = VK+HCO 0.60E+19 -2.48 10970.0 !NOTE VK IS VINYLKETENE. !ALZUETA ET AL. !INT J CHEM KINET: 32: 498-522, 2000 VK+H=C3H5-A+CO 6.6E+13 -0.02 2740. DUP VK+H=C3H5-A+CO 5.9E6 2.0 1300.0 DUP !ALZUETA ET AL. !INT J CHEM KINET: 32: 498-522, 2000 VK+O=CH2CHO+HCCO 3.E+8 1.45 -860. !ALZUETA ET AL. !INT J CHEM KINET: 32: 498-522, 2000 VK+OH=C3H5-A+CO2 3.0E+12 0 0 VK+OH=C2H2+HCCO+H2O 2.02E+13 0.0 5933.0 !PITZ2001 !LIN J COMPUT CHEM 21 415-425 2000 C3H3+C2H2 = C#CC*CCJ 4.11E+72 -18.20 45400.0 !LIN J COMPUT CHEM 21 415-425 2000 C#CC*CCJ = C5H5 8.0E+13 0.0 34058.3 !LIN J COMPUT CHEM 21 415-425 2000 C#CC*CCJ+H = C5H6 1.0E+14 0.0 0.0 !LINDSTEDT !C&F 99:551-561 (1994) C#CC*CCJ+H = C5H6-L 1.0E+10 0.0 0.0 !LINDSTEDT !C&F 99:551-561 (1994) C5H6-L+O = C#CC*CCJ+OH 1.0E+10 0.0 0.0 !LINDSTEDT !C&F 99:551-561 (1994) C5H6-L+OH = C#CC*CCJ+H2O 1.0E+10 0.0 0.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H5OH+H = C5H4OH+H2 3.2E+12 0.0 0.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H5OH+H = C5H5O+H2 4.0E+13 0.0 6094.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H5OH+OH = C5H4OH+H2O 5.5E12 0.0 1731.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H5OH+OH = C5H5O+H2O 1.0E+13 0.0 1697.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H5OH+O = C5H4OH+OH 4.7E+11 0.0 0.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H5OH+O = C5H5O+OH 1.0E+13 0.0 4683.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H5OH+HO2 = C5H4OH+H2O2 3.6E+3 2.55 10531.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H5OH+HO2 = C5H5O+H2O2 1.0E+13 0.0 15800.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H5O = C5H4O+H 2.9E+32 -6.50 21220.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H5O = C4H5-N+CO 1.1E+79 -19.62 66250.0 !BUTLER AND GLASSMAN !PROC COMB INSTITUTE 32 (2009) 395-402 C5H5O = CJ*CC*CC*O 2.0E+13 0.0 14338.0 !ESTIMATED FROM METHODS DESCRIBED IN CURRAN'S N-HEPTANE !C&F 114: 149-177 (1998) CJ*CC*CC*O = C*CC*CCJ*O 4.3E11 -1.05 4118.0 !WKM !ANALOGY TO C2H5+CO = C2H5CO C4H5-N+CO = C*CC*CCJ*O 1.51E11 0.0 4810.0 !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 CJ*CC*CC*O = C2H2+CJ*CC*O 3.00E+13 0.0 43710.0 !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 CJ*CC*O = C2H3CO 1.40E+09 0.98 32100.0 !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 C2H2+HCO = CJ*CC*O 7.77E+06 1.41 7755.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. C5H4OH+H = C5H5OH 1.0E+14 0.0 0.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. C5H4OH+H = C5H4O+H2 2.1E+13 0.0 54000.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. C5H4OH+O2 = C5H4O+HO2 3.0E+13 0.0 5000.0 !WANG AND BREZINSKY !J PHYS CHEM A 102: 1530 1998 C5H4O => CO+C2H2+C2H2 5.7E+32 -6.76 68500.0 DUP C5H4O => CO+C2H2+C2H2 6.2E+41 -7.87 98700.0 DUP !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H4O+H = C4H5-N+CO 2.1E+61 -13.27 40810.0 !ALZUETA & GLARBORG IJCK 30: 683, 1998. C5H4O+O = C4H4+CO2 1.0E13 0.0 2000.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. C5H4O+H = C5H3O+H2 2.0E+12 0.0 8100.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. C5H4O+O = C5H3O+OH 1.4E+13 0.0 1470.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. C5H4O+OH = C5H3O+H2O 1.1E+8 1.42 1450.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. C5H3O+H = C5H4O 1.0E14 0.0 0.0 !CHAOS ET AL. !PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 C5H3O+O2 => CO2+C2H2+HCCO 9.7E+58 -13.47 38180.0 !CHAOS ET AL. !PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 C5H3O => C2H2+CO+C2H 2.0E13 0.0 51000.0 !ARENDS ET AL. J PHYS CHEM 97: 7914 1993 C5H7 = C*CCJC*C 3.2E+15 0.0 39500.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. C5H7+H = C5H6+H2 3.6E+12 0.0 0.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. C5H7+O = C5H6+OH 1.0E+13 0.0 0.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H7+OH = C5H6+H2O 2.4E+13 0.0 0.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H7+O2 = OC5H7O 8.9E+24 -3.80 20000.0 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+H = C5H7 2.4E+73 -17.85 31500.0 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+H = C*CCJC*C 1.1E+14 -0.16 3100.0 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+O = C5H5O+H 8.9E12 -0.15 590.0 DUP C5H6+O = C5H5O+H 5.6E12 -0.06 200.0 DUP !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+OH = C*CCJC*COH 1.1E+13 -0.07 870.0 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+HO2 = C5H7+O2 1.3E+15 -1.07 9530.0 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+HCO = C5H5+CH2O 1.08E+8 1.9 16000.0 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+C2H3 = C6H6+CH3 2.1E+67 -16.08 42460.0 !EMDEE ET AL. !J. PHYS. CHEM. 1992, 96, 2151-2161 C5H6+C4H5-I = C5H5+C4H6 6.0E+12 0.0 0.0 !EMDEE ET AL. !!!MM !J. PHYS. CHEM. 1992, 96, 2151-2161 C5H6+C4H5-N = C5H5+C4H6 6.0E+12 0.0 0.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C*CCJC*C = C*CC*CCJ 5.4E+11 -0.70 60.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C*CC*CCJ+H = C*CC*CC 2.3E+20 -1.60 3020.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C*CC*CC+H = C4H6+CH3 5.2E71 -16.38 51000.0 !MARINOV ET AL. COMBUST SCI TECH 116:211 1996 C*CC*CC+H = C*CC*CCJ+H2 7.0E+6 2.0 5000.0 !MARINOV ET AL. COMBUST SCI TECH 116:211 1996 C*CC*CC+OH = C*CC*CCJ+H2O 7.0E+6 2.0 0.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C*CCJC*C+O2 = C2H3CHO+CH2CHO 1.2E36 -7.25 33600.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C*CC*CCJ+H = C4H5-N+CH3 2.9E+26 -2.18 36770.0 !MARINOV ET AL. COMBUST SCI TECH 116:211 1996 C*CCJC*C+O = C2H3CHO+C2H3 2.0E+14 0.0 0.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C*CC*CCJ+OH = C*CC*CCOH 1.5E13 0.0 0.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C*CC*CCJ+O2 = C*CCJC*O+CH2O 8.2E+10 0.18 9140.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C*CC*CCOH+H = C4H6+CH2OH 2.5E34 -6.12 16250.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !WKM NOTE !HOCO MAY NOT BE THE CORRECT PRODUCT BUT I BELIEVE !IT IS THE LOWEST ENERGY STRUCTURE. OC5H7O+O2 = OC4H6O+HOCO 6.3E+5 -7.25 33600.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C*CCJC*COH+O2 = HOC*CC*O+CH2CHO 1.2E36 -7.25 33600.0 !WKM !ESTIMATE !ANALOGY TO IC3H5CHO+R REACTIONS HOC*CC*O+OH = HOC*CCJ*O+H2O 2.69E+10 0.76 -340.0 HOC*CC*O+HO2 = HOC*CCJ*O+H2O2 1.00E+12 0.0 11920.0 HOC*CC*O+CH3 = HOC*CCJ*O+CH4 3.98E+12 0.0 8700.0 HOC*CC*O+O = HOC*CCJ*O+OH 7.18E+12 0.0 1389.0 HOC*CC*O+O2 = HOC*CCJ*O+HO2 2.00E+13 0.0 40700.0 HOC*CC*O+H = HOC*CCJ*O+H2 2.60E+12 0.0 2600.0 !WKM !ANALOGY TO C2H5+CO=C2H5CO C2H2OH+CO = HOC*CCJ*O 1.51E+11 0.0 4810.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) OC4H6O+H = OC4H5O+H2 2.3E+10 1.05 3279.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) OC4H6O+OH = OC4H5O+H2O 3.5E+9 1.18 -447.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) OC4H5O+O2 = O2CCHOOJ+C2H4 1.6E+45 -9.92 20670.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) O2CCHOOJ = HOCO+CO2 3.0E13 0.0 4000.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. C*CCJC*O = C3H5-A+CO 6.1E+5 0.92 -1120.0 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. C*CCJC*O+O2 = C2H3CHO+HOCO 1.2E+36 -7.25 33600.0 HOCO<=>CO+OH 1.186E+14 0.13 3.646E+04 HOCO<=>CO2+H 8.220E+11 0.41 3.534E+04 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!MM from Pitsch NAPH = NAPH-+H 8.600E+60 -12.480 148076.00 NAPH+H = NAPH-+H2 2.650E+08 1.870 17096.08 NAPH+OH = NAPH-+H2O 9.630E+02 3.020 4373.80 NAPH = NAPH*+H 8.600E+60 -12.480 148076.00 NAPH+H = NAPH*+H2 2.650E+08 1.870 17096.08 NAPH+OH = NAPH*+H2O 9.630E+02 3.020 4373.80 NAPH+C2H3=NAPH-+C2H4 4.08E-01 4.02 8803 !! 2004TOK/LIN9697-9714 C6H6+C2H3 NAPH+C2H3=NAPH*+C2H4 4.08E-01 4.02 8803 !! 2004TOK/LIN9697-9714 C6H6+C2H3 NAPH*+O2 = NAPHO+O 8.570E+20 -2.270 7189.29 !NAPH*+O2 => C9H6O+CO+H 3.000E+13 0.000 8981.84 NAPH*+O = NAPHO 1.000E+14 0.000 0.00 NAPH*+OH = NAPHO+H 3.000E+13 0.000 0.00 ! NAPH-+O2 = NAPHO+O 8.570E+20 -2.270 7189.29 !NAPH-+O2 => C9H6O+CO+H 3.000E+13 0.000 8981.84 NAPH-+O = NAPHO 1.000E+14 0.000 0.00 NAPH-+OH = NAPHO+H 3.000E+13 0.000 0.00 ! NAPHO = C9H7+CO 2.900E+10 0.000 36424.47 NAPHO+O => C9H6O+CO+H 1.680E+14 0.000 0.00 NAPHO+O2 => C9H6O+CO+OH 6.510E+07 1.300 17667.30 ! C9H7+H=IND 1.0E14 0.0 0.0 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 IND+O2 = C9H7+HO2 4.0E+13 0 37150.0 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 IND+HO2 = C9H7+H2O2 1.1E+4 2.6 12900.0 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 IND+OH = C9H7+H2O 3.08E+6 2.0 0.0 !1992TSA3-8 (C3H6+H) IND+H = C9H7+H2 170E+3 2.50 2484 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 IND+O = C9H7+OH 4.8E+4 2.71 1100.0 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 IND+C2H3 = C9H7+C2H4 0.12 4.0 0.0 !EMDEE ET AL. !J. PHYS. CHEM. 1992, 96, 2151-2161 IND+C6H5O = C9H7+C6H5OH 3.16E+11 0.0 8000.0 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 IND+CH3 = C9H7+CH4 0.18 4.0 0.0 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 IND+C6H5 = C9H7+C6H6 0.1 4.0 0.0 ! IND+H=C3H3+C6H6 2.00E+13 0.0 0.000 !!!!MM C9H6O => O-C6H4+C2H2+CO 3.370E+44 -8.000 108675.91 ! K. Narayanaswamy, G. Blanquart, H. Pitsch, Combustion and Flame 157, (2010) 1879–1898. ! C9H7+O = C9H6O+H 2.800E+13 0.000 0.00 ! K. Narayanaswamy, G. Blanquart, H. Pitsch, Combustion and Flame 157, (2010) 1879–1898. C9H7+O2 = C9H6O+OH 1.740E+07 1.300 17667.30 ! K. Narayanaswamy, G. Blanquart, H. Pitsch, Combustion and Flame 157, (2010) 1879–1898. C9H7+HO2 => C9H6O+H+OH 1.240E+13 0.000 0.00 ! K. Narayanaswamy, G. Blanquart, H. Pitsch, Combustion and Flame 157, (2010) 1879–1898. C9H7+OH => C9H6O+H2 4.080E+12 0.000 0.00 ! K. Narayanaswamy, G. Blanquart, H. Pitsch, Combustion and Flame 157, (2010) 1879–1898. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C3H3+NAPH=>FLUORENE+H .3000E+13 .000 23000.0 !Derived from http://creckmodeling.chem.polimi.it/images/downloads/kineticschemes/version1212/POLIMI_TOT1212.CKI C5H5+NAPH=>C14H10+CH3 .3000E+13 .000 23000.0 !Derived from http://creckmodeling.chem.polimi.it/images/downloads/kineticschemes/version1212/POLIMI_TOT1212.CKI C6H5+NAPH=>C16H10+H+H2 .3000E+13 .000 10000.0 !Derived from http://creckmodeling.chem.polimi.it/images/downloads/kineticschemes/version1212/POLIMI_TOT1212.CKI C6H5CH2+NAPH=>0.28571C16H10+0.571425BIN1A+CH3 .3000E+13 .000 23000.0 !Derived from http://creckmodeling.chem.polimi.it/images/downloads/kineticschemes/version1212/POLIMI_TOT1212.CKI C2H2+C4H5-N=C6H6+H 1.65E+16 -1.01 9481 !!!2007SEN/MIL3740-3747 C2H2+C4H5-N=FULVENE+H 1.23E+20 -2.00 1.62E04 !!!!!!!2007SEN/MIL3740-3747 !********************************************************************************************* !********************************************************************************************* !*************************************** C8 AROMATICS **************************************** !********************************************************************************************* !********************************************************************************************* !****************************** ! C6H5C2H5 ETHYLBENZENE REACTIONS !****************************** !!!!!!!!!!!!!!!!!!!!!!!!!!!! ! 1) UNIMOLECULAR INTIATIONS !!!!!!!!!!!!!!!!!!!!!!!!!!!! C6H5C2H5=C6H6+C2H4 1.150E+09 0.00 51699.0 ! CLARK AND PRICE 1970 CAN. J. CHEM. VOL. 48 C6H5C2H5=C6H5C2H3+H2 5.010E+12 0.00 63988.0 ! CLARK AND PRICE 1970 CAN. J. CHEM. VOL. 48 !************************************** ! C6H5C2H4 ETHYLPHENYLE RADICAL REACTIONS !************************************** C6H5CHCH3+O=C6H5+CH3CHO 1.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CHCH3+O=C6H5CHO+CH3 1.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CHCH3+OH=C6H5CHO+CH4 1.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !***************** ! C6H5C2H3 FORMATION !***************** C4H5-N+C4H4=C6H5C2H3+H 3.160E+11 0.00 3700.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C4H4+C4H4=C6H5C2H3 1.480E+14 0.00 38003.0 ! 84LUN/HEI !!!!!!!!!!!!!!!!!!!!!!!!!!!! ! 1) UNIMOLECULAR INTIATIONS !!!!!!!!!!!!!!!!!!!!!!!!!!!! C6H5C2H3=C6H5CHCH+H 5.000E+15 0.00 109400.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !+! !!!!!!!!!!!!!!!!!!!!!!!!!!! ! 2) BIMOLECULAR INTIATIONS !!!!!!!!!!!!!!!!!!!!!!!!!!! C6H5C2H3+O2=C6H5CHCH+HO2 4.000E+13 0.00 59800.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !+! !!!!!!!!!!!!!!!!!!!!!!!!! ! 3) METATHESIS REACTIONS !!!!!!!!!!!!!!!!!!!!!!!!! C6H5C2H3+HO2=C6H5CHCH+H2O2 7.500E+10 0.00 14190.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H3+HO2=C6H5CCH2+H2O2 7.500E+10 0.00 13190.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H3+O=C6H5CH2+HCO 1.200E+08 1.40 530.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ! C6H5C2H3+C6H5=C6H5CHCH+C6H6 2.000E+11 0.00 20000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H3+C6H5=C6H5CCH2+C6H6 2.000E+11 0.00 19000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H3+C6H5O=C6H5CHCH+C6H5OH 2.000E+11 0.00 20000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H3+C6H5O=C6H5CCH2+C6H5OH 2.000E+11 0.00 19000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H3+C5H5=C6H5CHCH+C5H6 2.000E+11 0.00 20000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H3+C5H5=C6H5CCH2+C5H6 2.000E+11 0.00 19000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H3+OH=C6H4C2H3+H2O 1.630E+07 1.42 1454.0 ! MARINOV 1996 C6H5C2H3+H=>C6H4C2H3+H2 1.900E+07 2.00 9698.0 ! ELLIS 2003 !!!!!!!!!!!!!!!!!!!!!!!!! ! 4) DECOMPOSITION BY HO2 !!!!!!!!!!!!!!!!!!!!!!!!! C6H5C2H3+HO2=>C6H5CH2+HCO+OH 2.500E+12 1.00 25000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.*3 C6H5C2H3+HO2=>C6H5CHO+CH2+OH 2.500E+12 1.00 25000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.*3 !!!!!!!!!!!!!!!! ! 7) IPSO ADDITION !!!!!!!!!!!!!!!! !C6H5C2H3+H=C6H6+C2H3 2.400E+13 0.00 5123.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !************************** ! STYRYL RADICAL REACTIONS !************************** C6H5CHCH+H=C6H5CCH2+H 1.000E+14 0.00 0.0 ! MARINOV 1996 C6H5CHCH=C6H5C2H+H 3.000E+12 0.00 37830.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CHCH+O2=C6H5CHO+HCO 2.000E+11 0.00 14000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CHCH+C6H5=C6H5C2H+C6H6 1.000E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CCH2+O2=C6H5CO+CH2O 2.000E+11 0.00 14000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CCH2+O=C6H5+CH2CO 1.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CCH2=C6H5C2H+H 3.000E+12 0.00 48030.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CCH2+C6H5=C6H5C2H+C6H6 1.000E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CCH2+OH=C6H5C2H+H2O 2.000E+13 0.00 0.0 ! MARINOV 1996 C6H5CCH2+H=C6H5C2H+H2 5.000E+13 0.00 0.0 ! MARINOV 1996 !******************* ! C6H5CH2HCO REACTIONS !******************* C6H5CH2HCO+O2=>C6H5CH2CO+HO2 2.000E+13 0.50 42200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CH2HCO+HO2=>C6H5CH2CO+H2O2 4.095E+04 2.50 10204.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CH2HCO+OH=>C6H5CH2CO+H2O 2.690E+08 1.35 -1574.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CH2HCO+O=>C6H5CH2CO+OH 5.850E+12 0.00 1808.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CH2HCO+H=>C6H5CH2CO+H2 4.095E+09 1.16 2404.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CH2HCO+CH3=>C6H5CH2CO+CH4 3.498E-08 6.21 1639.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CH2HCO=>C6H5CH2+HCO 5.000E+16 0.00 71600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CH2HCO+H=C6H6+CH2CHO 5.780E+13 0.00 8088.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !***************************************** ! C6H5CH2CO PHENYLACETYLE RADICAL REACTIONS !***************************************** C6H5CH2CO=C6H5CH2+CO 3.980E+14 0.00 29401.0 ! 71SOL/BEN2 C6H5CH2CO+O2=C6H5CH2O+CO2 3.000E+10 0.00 2870.0 ! EST/C3H3+O2 C6H5CH2CO+HO2=>C6H5CH2+CO2+OH 2.000E+13 0.00 0.0 ! EST/RAD+HO2 C6H5+CH2CO=C6H5CH2CO 3.200E+04 2.40 489.0 ! CHOI AND LIN 2004 CHEMPHYSCHEM VOL. 5 PP. 225-232 !***************************************** ! C6H5COCH2 RADICAL REACTIONS !***************************************** C6H5+CH2CO=C6H5COCH2 6.200E+19 -2.30 15083.0 ! CHOI AND LIN 2004 CHEMPHYSCHEM VOL. 5 PP. 225-232 !******************************** ! PHENYLACETYLENE C6H5C2H REACTIONS !******************************** C6H5C2H+OH=>C6H6+HCCO 1.000E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H+H=C6H4C2H+H2 5.000E+13 -0.48 1500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H+OH=C6H4C2H+H2O 1.050E+13 0.00 4565.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H+C2H=C6H4C2H+C2H2 2.000E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H+O=C6H5CCO+H 4.800E+09 1.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H+CH3=C6H4C2H+CH4 1.670E+12 0.00 15057.0 ! MARINOV 1996 !******************************** ! C6H4C2H RADICAL REACTIONS !******************************** C6H4C2H+C2H2=A1C2HAC 1.900E+21 -2.93 8100.0 ! 94WANG/FRENK 10BAR 28/10/04 C6H4C2H+C2H2=A2-X 5.100E+48 -10.53 28000.0 ! 94WANG/FRENK 10BAR 28/10/04 C6H4C2H+H=C6H5C2H 4.200E+11 0.48 -71.7 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !******************************** ! C6H5CCO RADICAL REACTIONS !******************************** C6H5CCO+O2=C6H5CO+CO2 1.00E+12 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !******************************** ! C6H5CHCO PHENYLKETENE REACTIONS !******************************** C6H5CHCO+OH=C6H5CH2+CO2 3.730E+12 0.00 -1010.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CHCO+H=C6H5CH2+CO 4.400E+12 0.00 1459.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CHCO+O=C6H5CHO+CO 3.200E+12 0.00 -437.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !********************************************************************************************* !********************************************************************************************* !*************************************** C9 AROMATICS **************************************** !********************************************************************************************* !********************************************************************************************* !******************************* ! PBZ PROPYLBENZENE REACTIONS !******************************* !!!!!!!!!!!!!!!!!!!!!!!!!!!! ! 1) UNIMOLECULAR INTIATIONS !!!!!!!!!!!!!!!!!!!!!!!!!!!! PBZ(+M)=C6H5CH2+C2H5(+M) 2.3040E+022 -1.586 7.7244E+04 ! D. Darcy, C. J. Tobin, K. Yasunaga, J. M. Simmie, J. Wurmel, T. Niass, O. Mathieu, S. S. Ahmed, C. K. Westbrook, H. J. Curran, Combust. Flame 159 (2012) 2219--2232. LOW / 9.9950E+074 -17.210 5.9050E+04 / TROE / 8.6645E-05 2.1360E+02 2.1360E+02 3.5653E+03 / PBZ(+M)=C6H5CH2CH2+CH3(+M) 7.0600E+020 -1.268 8.9013E+04 ! D. Darcy, C. J. Tobin, K. Yasunaga, J. M. Simmie, J. Wurmel, T. Niass, O. Mathieu, S. S. Ahmed, C. K. Westbrook, H. J. Curran, Combust. Flame 159 (2012) 2219--2232. LOW / 3.6320E+047 -9.310 6.8670E+04 / TROE / 7.9892E-02 4.4217E+02 1.5453E+10 2.7729E+03 / PBZ(+M)=C6H5+NC3H7(+M) 1.2560E+022 -1.318 1.0232E+05 ! D. Darcy, C. J. Tobin, K. Yasunaga, J. M. Simmie, J. Wurmel, T. Niass, O. Mathieu, S. S. Ahmed, C. K. Westbrook, H. J. Curran, Combust. Flame 159 (2012) 2219--2232. LOW / 6.7090E+041 -7.340 8.4810E+04 / TROE / 2.5666E-01 5.4281E+02 3.9319E+12 3.2173E+03 / PBZ=PBZJA+H 9.000E+15 0.00 100210.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ=PBZJB+H 6.000E+15 0.00 99110.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ=PBZJC+H 6.000E+15 0.00 86210.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !!!!!!!!!!!!!!!!!!!!!!!!!!! ! 2) BIMOLECULAR INTIATIONS !!!!!!!!!!!!!!!!!!!!!!!!!!! PBZ+O2=PBZJA+HO2 3.000E+13 0.000 5.229E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+O2=PBZJB+HO2 2.000E+13 0.000 4.964E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+O2=PBZJC+HO2 2.200E+12 0.000 3.722E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !!!!!!!!!!!!!!!!!! ! 3) IPSO ADDITION !!!!!!!!!!!!!!!!!! PBZ+H=NC3H7+C6H6 2.400E+13 0.00 5123.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !!!!!!!!!!!!!!!!!!!!!!!!! ! 4) METATHESIS REACTIONS !!!!!!!!!!!!!!!!!!!!!!!!! PBZ+H=PBZJA+H2 6.650E+05 2.540 6.756E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+H=PBZJB+H2 1.300E+06 2.40 4470.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+H=PBZJC+H2 3.376E+05 2.36 207 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+O=PBZJA+OH 9.800E+05 2.430 4.750E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+O=PBZJB+OH 5.510E+05 2.450 2.830E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+O=PBZJC+OH 6.600E+05 2.430 1.210E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+OH=PBZJA+H2O 5.270E+09 0.970 1.586E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+OH=PBZJB+H2O 4.670E+07 1.610 -3.500E+01 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+OH=PBZJC+H2O 2.764E+04 2.640 -1.919E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+HO2=PBZJA+H2O2 2.380E+04 2.550 1.649E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+HO2=PBZJB+H2O2 9.640E+03 2.600 1.391E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+HO2=PBZJC+H2O2 6.80E+03 2.55 10114 !!!WALKER PBZ+CH3=PBZJA+CH4 4.521E-01 3.650 7.154E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+CH3=PBZJB+CH4 1.510E+00 3.460 5.481E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+CH3=PBZJC+CH4 3.690E+00 3.310 4.002E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+C2H3=PBZJA+C2H4 6.000E+02 3.30 10502.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C2H3=PBZJB+C2H4 1.000E+03 3.10 8829.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C2H3=PBZJC+C2H4 1.000E+03 3.10 8829.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C2H5=PBZJA+C2H6 3.160E+11 0.00 12300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C2H5=PBZJB+C2H6 5.010E+10 0.00 10400.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C2H5=PBZJC+C2H6 5.010E+10 0.00 10400.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C3H5-A=PBZJA+C3H6 7.940E+11 0.00 20500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C3H5-A=PBZJB+C3H6 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C3H5-A=PBZJC+C3H6 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C3H5-T=PBZJA+C3H6 7.940E+11 0.00 20500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C3H5-T=PBZJB+C3H6 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C3H5-T=PBZJC+C3H6 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C3H5-S=PBZJA+C3H6 7.940E+11 0.00 20500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C3H5-S=PBZJB+C3H6 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C3H5-S=PBZJC+C3H6 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C6H5=PBZJA+C6H6 7.940E+11 0.00 20500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C6H5=PBZJB+C6H6 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C6H5=PBZJC+C6H6 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C6H5CH2=PBZJA+C6H5CH3 7.940E+11 0.00 20500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C6H5CH2=PBZJB+C6H5CH3 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C6H5CH2=PBZJC+C6H5CH3 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C6H5CHCH3=PBZJA+C6H5C2H5 7.940E+11 0.00 20500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C6H5CHCH3=PBZJB+C6H5C2H5 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C6H5CHCH3=PBZJC+C6H5C2H5 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+CH3O=PBZJA+CH3OH 2.170E+11 0.000 6.458E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+CH3O=PBZJB+CH3OH 1.450E+11 0.000 4.571E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+CH3O=PBZJC+CH3OH 4.000E+01 2.900 8.609E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !************************************** ! PBZ PROPYLPHENYLE RADICAL REACTIONS !************************************** !!!!!!!!!!!!!!!!!! ! 2) DECOMPOSITION !!!!!!!!!!!!!!!!!! C6H5CH2+C2H4=PBZJA 4.000E+11 0.000 13050.0 ! Based on C2H4+C3H5-A<=>C5H91-5 C6H5+C3H6=PBZJB 17.00E+3 2.47 735 !from 2006PAR/NAM8729-8735 C6H5C2H3+CH3=PBZJC 0.600E+11 0.0 7500 !Based on C4H6+CH3 PBZJC=C6H5C2H3+CH3 C6H5C3H5-1+H=PBZJA 2.50E+11 0.50 2620 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C3H5-1+H=PBZJB 2.50E+11 0.50 2620 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C3H5-2+H=PBZJB 2.50E+11 0.50 2620 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C3H5-2+H=PBZJC 2.50E+11 0.50 2620 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! 3) DECOMPOSITION BY OH, O, HO2 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! PBZJB+O=C6H5CH2+CH3CHO 1.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZJB+OH=C6H5CH3+CH3CHO 1.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZJB+HO2=>C6H5CH2+CH3CHO+OH 5.000E+12 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZJC+O=C6H5CHO+C2H5 1.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZJC+OH=C6H5CHO+C2H6 1.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZJC+HO2=PBOJ+OH 1.000E+13 0.00 0.0 ! Based on C6H5CH2+HO2 PBOJ=C6H5CHO+C2H5 1.00E+13 0.0 26000 ! PBOJ=PBO+H 1.000E+14 0.000 2.910E+04 !REF C3H5O C6H5+C2H5CO=PBO 2e12 0.0 0.0 !ESTIMATED !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! O2 Addition !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! PBZJA+O2=PBZAOO 4.52E+12 0.0 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZJB+O2=PBZBOO 7.54E+12 0.0 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZJC+O2=PBZCOO 6.0E+11 0.0 3000.0 !Y. Murakami, T. Oguchi, K. Hashimoto, Y. Nosaka, J. Phys. Chem. A 113 (2009) 10652--10666. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! 4) ALKENES FORMATION !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! PBZAOO=C6H5C3H5-1+HO2 10.040E+38 -8.11 4.05E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZBOO=C6H5C3H5-1+HO2 10.080E+42 -9.41 4.15E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZBOO=C6H5C3H5-2+HO2 1E+10 0.86 27600 !M. Altarawneh, B. Z. Dlugogorski, E. M. Kennedy, J. C. Mackie, Proc. Combust. Inst 34 (2013) 315--323. PBZCOO=C6H5C3H5-2+HO2 5E+10 0.76 27200 !M. Altarawneh, B. Z. Dlugogorski, E. M. Kennedy, J. C. Mackie, Proc. Combust. Inst 34 (2013) 315--323. /2 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! LT DEGENERATE BRANCHING PATH MECH ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !ROO-->QOOH PBZAOO=PBOOHA-B 2.00E+11 0.0 26450.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZAOO=PBOOHA-C 2.500E+10 0.000 1.845E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZBOO=PBOOHB-A 3.00E+11 0.0 29000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZBOO=PBOOHB-C 2.000E+11 0.000 2.445E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZCOO=PBOOHC-A 3.75E+10 0.0 24000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZCOO=PBOOHC-B 2.00E+11 0.0 26450.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !QOOH DECOMPOSITION TO HO2 + ALKENE HO2+C6H5C3H5-2=PBOOHA-B 2.00E+10 0.0 13700.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. HO2+C6H5C3H5-2=PBOOHB-A 2.00E+10 0.0 13700.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. HO2+C6H5C3H5-1=PBOOHC-B 1.00E+11 0.0 12000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. HO2+C6H5C3H5-1=PBOOHB-C 1.00E+11 0.0 11000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. ! !QOOH DECOMPOSITION C6H5C2H3+CH2O2H=PBOOHA-C 8.500E+10 0.00 8.300E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBOOHC-A=OH+C2H4+C6H5CHO 3e13 0.0 23000 !Estimated based on M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !QOOH CYCLIC ETHER PBOOHA-B=CYC3AB+OH 6.00E+11 0.0 22000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBOOHA-C=CYCLO4+OH 7.50E+10 0.0 15250.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBOOHB-A=CYC3AB+OH 6.00E+11 0.0 22000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBOOHB-C=CYC3CB+OH 6.00E+11 0.0 22000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBOOHC-A=CYCLO4+OH 7.50E+10 0.0 15250.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBOOHC-B=CYC3CB+OH 6.00E+11 0.0 22000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CYCLO4+O2=C6H5CCH2+CH2O+HO2 2.04E+07 2.0 40722.5 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CYCLO4+H=C6H5CCH2+CH2O+H2 2.57E+07 2.0 3950.6 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CYCLO4+OH=C6H5CCH2+CH2O+H2O 4.79E+06 2.0 -2259.8 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CYCLO4+O=C6H5CCH2+CH2O+OH 1.62E+07 2.0 2579.5 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CYCLO4+HO2=C6H5CCH2+CH2O+H2O2 6.46E+05 2.0 11887.7 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CYCLO4=C2H4+C6H5CHO 1E+16 0.0 71000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CYC3AB+O2=C6H5CHCH+CH2O+HO2 2.04E+07 2.0 40722.5 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CYC3AB+H=C6H5CHCH+CH2O+H2 2.57E+07 2.0 3950.6 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CYC3AB+OH=C6H5CHCH+CH2O+H2O 4.79E+06 2.0 -2259.8 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CYC3AB+O=C6H5CHCH+CH2O+OH 1.62E+07 2.0 2579.5 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CYC3AB+HO2=C6H5CHCH+CH2O+H2O2 6.46E+05 2.0 11887.7 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CYC3CB+O2=C6H5+CH3CHCO+HO2 2.04E+07 2.0 40722.5 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CYC3CB+H=C6H5+CH3CHCO+H2 2.57E+07 2.0 3950.6 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CYC3CB+OH=C6H5+CH3CHCO+H2O 4.79E+06 2.0 -2259.8 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CYC3CB+O=C6H5+CH3CHCO+OH 1.62E+07 2.0 2579.5 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CYC3CB+HO2=C6H5+CH3CHCO+H2O2 6.46E+05 2.0 11887.7 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !QOOH+O2-->OOQOOH PBOOHA-B+O2=PBOOHAOOB 7.54E+12 0.0 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBOOHA-C+O2=PBOOHAOOC 6.0E+11 0.0 3000.0 !Y. Murakami, T. Oguchi, K. Hashimoto, Y. Nosaka, J. Phys. Chem. A 113 (2009) 10652--10666. PBOOHB-A+O2=PBOOHBOOA 4.52E+12 0.0 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBOOHB-C+O2=PBOOHBOOC 6.0E+11 0.0 3000.0 !Y. Murakami, T. Oguchi, K. Hashimoto, Y. Nosaka, J. Phys. Chem. A 113 (2009) 10652--10666. PBOOHC-A+O2=PBOOHCOOA 4.52E+12 0.0 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBOOHC-B+O2=PBOOHCOOB 7.54E+12 0.0 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !ALTERNATIVE PATHWAY PBENOOH=OH+CH2O+C6H5CHCH 1e16 0.0 39000. !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !OOQOOH-->KET+OH PBOOHAOOB=PBKETAB+OH 2.00E+11 0.0 26000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBOOHAOOC=PBKETAC+OH 2.50E+10 0.0 21000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBOOHBOOA=PBKETBA+OH 1.00E+11 0.0 23450.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBOOHBOOC=PBKETBC+OH 1.00E+11 0.0 23450.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBOOHCOOA=PBKETCA+OH 6.25E+09 0.0 16450.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBOOHCOOB=PBKETCB+OH 1.00E+11 0.0 24450.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. ! ! PBOOHAOOC=C6H5CHO+OH+C2H3OOH 5.00E+10 0.0 20450.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. ! ! !KET DECOMPOSITION PBKETAB=OH+CHOCHO+C6H5CH2 1e16 0.0 39000 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBKETAC=OH+C6H5CHO+CH2CHO 1e16 0.0 39000 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBKETBA=OH+CO+CH2O+C6H5CH2 1e16 0.0 39000 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBKETBC=OH+C6H5CHO+CH3CO 1e16 0.0 39000 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBKETCA=OH+CH2O+CH2CO+C6H5 1e16 0.0 39000 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBKETCB=OH+CH3CHO+C6H5CO 1e16 0.0 39000 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !*********************************** ! C6H5C3H5-1 3-PHENYLPROPENE REACTIONS !*********************************** !!!!!!!!!!!!!!!!!! ! 1) DECOMPOSITION !!!!!!!!!!!!!!!!!! C6H5C3H5-1=C6H5CH2+C2H3 8.000E+15 0.00 88500.0 !+! C6H5C3H4+H=C6H5C3H5-1 1e14 0.0 0.0 !WESTBROOK ET AL 2009 COMB. FLAME VOL. 156 PP. 181-199 !!!!!!!!!!!!!!!!!!!!!!!!! ! 2) METATHESIS REACTIONS !!!!!!!!!!!!!!!!!!!!!!!!! C6H5C3H5-1+H=C6H5C3H4+H2 3.376E+05 2.360 2.070E+02 C6H5C3H5-1+O=C6H5C3H4+OH 6.600E+05 2.430 1.210E+03 C6H5C3H5-1+OH=C6H5C3H4+H2O 2.764E+04 2.640 -1.919E+03 C6H5C3H5-1+HO2=C6H5C3H4+H2O2 4.820E+03 2.550 1.053E+04 C6H5C3H5-1+O2=C6H5C3H4+HO2 2.200E+12 0.000 3.722E+04 C6H5C3H5-1+CH3=C6H5C3H4+CH4 3.690E+00 3.310 4.002E+03 C6H5C3H5-1+C6H5=C6H5C3H4+C6H6 2.800E+12 0.00 11220.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H5-1+C6H5CH2=C6H5C3H4+C6H5CH3 2.800E+12 0.00 11220.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H5-1+C6H5CH2CH2=C6H5C3H4+C6H5C2H5 2.800E+12 0.00 11220.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !!!!!!!!!!!!!!!!!! ! 3) IPSO ADDITION !!!!!!!!!!!!!!!!!! C6H5C3H5-1+H=C6H6+C3H5-A 5.800E+13 0.00 5123.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! 4) DECOMPOSITION BY O, OH, HO2 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C6H5C3H5-1+HO2=>C6H5CH2CH2+HCO+OH 2.500E+12 1.00 25000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H5-1+HO2=>C6H5CH2CO+CH3+OH 2.500E+12 1.00 25000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H5-1+O=C6H5C2H3+CH2O 7.020E+07 1.57 -1628.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H5-1+O=C6H5CHO+C2H4 4.689E+07 1.57 -1628.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H5-1+OH=>C6H5CH2CH2+CH2O 1.000E+12 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H5-1+OH=>C6H5CH2HCO+CH3 1.000E+12 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !*********************************** ! C6H5C3H5-2 1-PHENYLPROPENE REACTIONS !*********************************** !!!!!!!!!!!!!!!!!! ! 1) DECOMPOSITION !!!!!!!!!!!!!!!!!! C6H5C3H5-2=C6H5CHCH+CH3 3.000E+17 0.00 99000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H5-2=C6H5+C3H5-S 8.000E+15 0.00 163800.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !C6H5C3H5-2=C6H5C3H4+H 2.100E+15 0.00 88230.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H4+H=C6H5C3H5-2 1e14 0.0 0.0 !WESTBROOK ET AL 2009 COMB. FLAME VOL. 156 PP. 181-199 !!!!!!!!!!!!!!!!!!!!!!!!! ! 2) METATHESIS REACTIONS !!!!!!!!!!!!!!!!!!!!!!!!! C6H5C3H5-2+H=C6H5C3H4+H2 1.730E+05 2.500 2.492E+03 C6H5C3H5-2+O=C6H5C3H4+OH 4.410E+05 2.420 3.150E+03 C6H5C3H5-2+OH=C6H5C3H4+H2O 3.120E+06 2.000 -1.298E+03 ! C6H5C3H5-2+HO2=C6H5C3H4+H2O2 2.700E+04 2.500 1.234E+04 C6H5C3H5-2+O2=C6H5C3H4+HO2 3.300E+12 0.000 3.990E+04 C6H5C3H5-2+CH3=C6H5C3H4+CH4 2.210E+00 3.500 5.675E+03 ! C6H5C3H5-2+C6H5=C6H5C3H4+C6H6 2.800E+12 0.00 11220.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H5-2+C6H5CH2=C6H5C3H4+C6H5CH3 2.800E+12 0.00 11220.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H5-2+C6H5CH2CH2=C6H5C3H4+C6H5C2H5 2.800E+12 0.00 11220.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! 4) DECOMPOSITION BY O, OH !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C6H5C3H5-2+O=C6H5CHO+C2H4 7.000E+07 1.57 -628.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H5-2+O=C6H5C2H3+CH2O 4.700E+07 1.57 -628.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H5-2+OH=>C6H5CHO+C2H5 2.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H5-2+OH=>C6H5CH2+CH3CHO 2.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !!!!!!!!!!!!!!!! ! 5) OH ADDITION !!!!!!!!!!!!!!!! C6H5C3H5-2+OH=CC6H5C3H5OHB 4.750E+12 0.00 -782.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H5-2+OH=BC6H5C3H5OHC 4.750E+12 0.00 -782.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !****************************************** ! C6H5C3H4 PROPENYLEPHENYLE RADICAL REACTIONS !****************************************** C6H5C3H4+HO2=COC6H5C3H4-1+OH 1.900E+12 0.0 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H4+HO2=AOC6H5C3H4-2+OH 1.900E+12 0.0 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H4+CH3O2=COC6H5C3H4-1+CH3O 1.900E+12 0.0 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H4+CH3O2=AOC6H5C3H4-2+CH3O 1.900E+12 0.0 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H4+C2H5O2=COC6H5C3H4-1+C2H5O 1.900E+12 0.0 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H4+C2H5O2=AOC6H5C3H4-2+C2H5O 1.900E+12 0.0 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H4+NC3H7O2=COC6H5C3H4-1+NC3H7O 1.900E+12 0.0 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H4+NC3H7O2=AOC6H5C3H4-2+NC3H7O 1.900E+12 0.0 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H4+IC3H7O2=COC6H5C3H4-1+IC3H7O 1.900E+12 0.0 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H4+IC3H7O2=AOC6H5C3H4-2+IC3H7O 1.900E+12 0.0 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H4+O2=C6H5CHO+CH2CHO 1.060E+10 0.34 12838.0 ! BOZELLI IDEM C3H5-A !****************************************** ! C6H5C3H4O RADICAL REACTIONS !****************************************** COC6H5C3H4-1=C6H5CHO+C2H3 7.940E+14 0.00 19000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. AOC6H5C3H4-2=CH2O+C6H5CHCH 7.940E+14 0.00 19000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !****************************************** ! C6H5C3H5OH RADICAL REACTIONS !****************************************** CC6H5C3H5OHB+O2=PBZOHBQJC 4.580E+11 0.00 -378.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BC6H5C3H5OHC+O2=PBZOHCQJB 2.000E+12 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BC6H5C3H5OHA+O2=PBZOHAQJB 2.000E+12 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. AC6H5C3H5OHB+O2=PBZOHBQJA 2.000E+12 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !****************************************** ! O2C6H5C3H5OH RADICAL REACTIONS !****************************************** PBZOHBQJC=C6H5CHO+CH3CHO+OH 1.000E+16 0.00 25000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZOHCQJB=C6H5CHO+CH3CHO+OH 1.000E+16 0.00 25000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZOHAQJB=C6H5CH2HCO+CH2O+OH 1.000E+16 0.00 25000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZOHBQJA=C6H5CH2HCO+CH2O+OH 1.000E+16 0.00 25000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !*************************** ! 3-PHENYLPROPANAL REACTIONS !*************************** C6H5C2H4HCO+O2=>C6H5C2H4CO+HO2 2.000E+13 0.50 42200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H4HCO+HO2=>C6H5C2H4CO+H2O2 1.700E+12 0.00 10700.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H4HCO+OH=>C6H5C2H4CO+H2O 2.350E+10 0.73 -1113.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H4HCO+O=>C6H5C2H4CO+OH 5.850E+12 0.00 1808.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H4HCO+H=>C6H5C2H4CO+H2 5.540E+02 3.50 5167.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H4HCO+CH3=>C6H5C2H4CO+CH4 2.250E+00 4.00 8285.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H4HCO=>C6H5CH2CH2+HCO 5.000E+16 0.00 72250.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !************************************* ! 3-PHENYLPROPANOYLE RADICAL REACTIONS !************************************* C6H5C2H4CO=C6H5CH2CH2+CO 8.000E+13 0.00 30000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H4CO+HO2=>C6H5CH2CH2+CO2+OH 2.000E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !*************************** ! C6H5CH2COCH2 REACTIONS !*************************** C6H5CH2COCH2=C6H5CH2+CH2CO 4.000E+13 0.00 13500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CH2COCH2+O2=C6H5CH2COCH2O2 9.000E+18 -2.50 0.0 ! BUDA ET AL., COMBUST FLAME, 142 (2005) 170-186 (KS) C6H5CH2COCH2O2+HO2=C6H5CH2COCH2O2H+O2 2.290E+11 0.00 -1790.0 ! ATKINSON ET AL., 2001 C6H5CH2COCH2O2H=C6H5CH2COCH2O+OH 1.500E+16 0.00 42500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CH2CO+CH2O=C6H5CH2COCH2O 1.500E+11 0.00 11900.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !*************************** ! C6H5COC2H4 REACTIONS !*************************** C6H5COC2H4=C6H5CO+C2H4 4.000E+13 0.00 27870.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5COC2H4+O2=C6H5COC2H3+HO2 5.000E+12 0.00 5000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5COC2H4+O2=C6H5COCH2CH2O2 9.000E+18 -2.50 0.0 ! BUDA ET AL., COMBUST FLAME, 142 (2005) 170-186 (KS) C6H5COCH2CH2O2+HO2=C6H5COCH2CH2O2H+O2 2.290E+11 0.00 -1790.0 ! ATKINSON ET AL., 2001 C6H5COCH2CH2O2H=C6H5COCH2CH2O+OH 1.500E+16 0.00 42500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5COCH2+CH2O=C6H5COCH2CH2O 1.500E+11 0.00 11900.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !*************************** ! C6H5COC2H3 REACTIONS !*************************** C6H5COC2H3=>C6H5CO+C2H3 1.219E+23 -1.99 83950.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5COC2H3=>C6H5+C2H3CO 1.219E+23 -1.99 83950.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !******************************** ! C6H5CH2CHCO BENZYLKETENE REACTIONS !******************************** C6H5CH2CHCO+OH=C6H5CH2CH2+CO2 3.730E+12 0.00 -1010.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CH2CHCO+H=C6H5CH2CH2+CO 4.400E+12 0.00 1459.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CH2CHCO+O=C6H5CH2HCO+CO 3.200E+12 0.00 -437.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !--------------------- !--------------------- ! INITIATION REACTIONS !--------------------- !--------------------- !************************** ! UNIMOLECULAR INITIATION !1) C6H5C4H9=R1+R2 !2) C6H5C4H9=H+C6H5C4H8 !************************* C6H5C4H9(+M)=PBZJA+CH3(+M) 3.2930E+021 -1.593 8.8922E+04 ! D. Darcy, C. J. Tobin, K. Yasunaga, J. M. Simmie, J. Wurmel, T. Niass, O. Mathieu, S. S. Ahmed, C. K. Westbrook, H. J. Curran, Combust. Flame 159 (2012) 2219--2232. LOW / 1.5950E+034 -5.630 5.4290E+04 / TROE / 2.4108E-02 3.5084E+02 1.1934E+13 2.3171E+03 / C6H5C4H9(+M)=C6H5CH2+NC3H7(+M) 2.304E+022 -1.586 7.7244E+04 ! D. Darcy, C. J. Tobin, K. Yasunaga, J. M. Simmie, J. Wurmel, T. Niass, O. Mathieu, S. S. Ahmed, C. K. Westbrook, H. J. Curran, Combust. Flame 159 (2012) 2219--2232. LOW / 2.308E+075 -17.230 5.9090E+04 / TROE / 3.0457E-03 1.6198E+02 1.7113E+02 3.4175E+03 / C6H5C4H9(+M)=PC4H9+C6H5(+M) 2.5430E+020 -1.239 1.0252E+05 ! D. Darcy, C. J. Tobin, K. Yasunaga, J. M. Simmie, J. Wurmel, T. Niass, O. Mathieu, S. S. Ahmed, C. K. Westbrook, H. J. Curran, Combust. Flame 159 (2012) 2219--2232. LOW / 1.2680E+020 -1.520 6.7180E+04 / TROE / 1.8958E-01 4.4279E+02 1.5466E+10 2.7342E+03 / C6H5C4H9(+M)=C6H5CH2CH2+C2H5(+M) 1.1440E+024 -2.218 8.726E+04 ! D. Darcy, C. J. Tobin, K. Yasunaga, J. M. Simmie, J. Wurmel, T. Niass, O. Mathieu, S. S. Ahmed, C. K. Westbrook, H. J. Curran, Combust. Flame 159 (2012) 2219--2232. LOW / 3.6430E+038 -6.790 5.2480E+04 / TROE / 3.0486E-03 3.3769E+02 7.7939E+12 2.2580E+03 / C6H5C4H9=AC6H5C4H8+H 1.760E+17 -0.36 101200.0 ! ESTIMATED FRON REVERSE CONSTANT KREV=1E+14, WESTBROOK ET AL 2009 COMB. FLAME VOL. 156 PP. 181-199 C6H5C4H9=BC6H5C4H8+H 2.610E+18 -0.70 98686.0 ! ESTIMATED FRON REVERSE CONSTANT KREV=1E+14, WESTBROOK ET AL 2009 COMB. FLAME VOL. 156 PP. 181-199 C6H5C4H9=CC6H5C4H8+H 2.610E+18 -0.70 98686.0 ! ESTIMATED FRON REVERSE CONSTANT KREV=1E+14, WESTBROOK ET AL 2009 COMB. FLAME VOL. 156 PP. 181-199 C6H5C4H9=DC6H5C4H8+H 1.680E+14 0.17 86365.0 ! ESTIMATED FRON REVERSE CONSTANT KREV=1E+14, WESTBROOK ET AL 2009 COMB. FLAME VOL. 156 PP. 181-199 !************************** ! BIMOLECULAR INITIATION ! C6H5C4H9+O2=HO2+C6H5C4H8 !************************** C6H5C4H9+O2=DC6H5C4H8+HO2 2E+12 0.0 38700 ! 1994BAU/COB847-1033 -1000 C6H5C4H9+O2=CC6H5C4H8+HO2 2.000E+13 0.000 4.964E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+O2=BC6H5C4H8+HO2 2.000E+13 0.000 4.964E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+O2=AC6H5C4H8+HO2 3.000E+13 0.000 5.229E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !-------------- !-------------- ! IPSO ADDITION !-------------- !-------------- C6H5C4H9+H=C6H6+PC4H9 9.600E+13 0.00 5123.0 ! ROBAUGH AND TSANG 1986 J. PHYS. CHEM. VOL. 90 PP.4159-4163 ; MULTIPLIED BY 4 C6H5C4H9+OH=C6H5OH+PC4H9 7.830E+02 2.88 3221.0 ! IDEM TOLUENE SETA 2006 J.PHYS.CHEM.A VOL.110 P.5081 !--------------------- !--------------------- ! METAHTESIS REACTIONS !--------------------- !--------------------- !**************************************************************** ! METATHESIS REACTIONS !C6H5C4H9+X=HX+C6H5C4H8 ! X=OH, HO2, H, O, HCO,CH3CO,C2H5CO, C2H5, ! IC3H7 ETNC3H7,,C2H5O, ,C3H5-A,NC3H7O2,IC3H7O2, ! CH3,CH3O,CH3O2, HCO3, !**************************************************************** C6H5C4H9+OH=DC6H5C4H8+H2O 2.764E+04 2.640 -1.919E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+OH=BC6H5C4H8+H2O 4.670E+07 1.610 -3.500E+01 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+OH=CC6H5C4H8+H2O 4.670E+07 1.610 -3.500E+01 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+OH=AC6H5C4H8+H2O 5.270E+09 0.970 1.586E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+HO2=AC6H5C4H8+H2O2 2.380E+04 2.550 1.649E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+HO2=BC6H5C4H8+H2O2 9.640E+03 2.600 1.391E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+HO2=CC6H5C4H8+H2O2 9.640E+03 2.600 1.391E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+HO2=DC6H5C4H8+H2O2 6.80E+03 2.550 1.011E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+H=AC6H5C4H8+H2 6.650E+05 2.54 6.756E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+H=BC6H5C4H8+H2 1.300E+06 2.40 4470.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+H=CC6H5C4H8+H2 1.300E+06 2.40 4470.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+H=DC6H5C4H8+H2 3.376E+05 2.36 207.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+O=DC6H5C4H8+OH 6.600E+05 2.430 1.210E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+O=CC6H5C4H8+OH 5.510E+05 2.450 2.830E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+O=BC6H5C4H8+OH 5.510E+05 2.450 2.830E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+O=AC6H5C4H8+OH 9.800E+05 2.430 4.750E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+CH3=AC6H5C4H8+CH4 4.521E-01 3.650 7.154E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+CH3=BC6H5C4H8+CH4 1.510E+00 3.460 5.481E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+CH3=CC6H5C4H8+CH4 1.510E+00 3.460 5.481E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+CH3=DC6H5C4H8+CH4 3.690E+00 3.310 4.002E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+C2H5=DC6H5C4H8+C2H6 6.720E+10 0.00 7214.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C2H5=CC6H5C4H8+C2H6 1.000E+11 0.00 10400.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C2H5=BC6H5C4H8+C2H6 1.000E+11 0.00 10400.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C2H5=AC6H5C4H8+C2H6 1.580E+11 0.00 12300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C2H3=DC6H5C4H8+C2H4 2.600E+12 0.00 6012.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C2H3=CC6H5C4H8+C2H4 8.000E+11 0.00 16800.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C2H3=BC6H5C4H8+C2H4 8.000E+11 0.00 16800.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C2H3=AC6H5C4H8+C2H4 1.000E+12 0.00 18000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+NC3H7=DC6H5C4H8+C3H8 6.720E+10 0.00 7214.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+NC3H7=CC6H5C4H8+C3H8 1.000E+11 0.00 10400.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+NC3H7=BC6H5C4H8+C3H8 1.000E+11 0.00 10400.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+NC3H7=AC6H5C4H8+C3H8 1.580E+11 0.00 12300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C3H5-A=DC6H5C4H8+C3H6 2.800E+12 0.00 11219.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C3H5-A=CC6H5C4H8+C3H6 3.160E+11 0.00 16400.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C3H5-A=BC6H5C4H8+C3H6 3.160E+11 0.00 16400.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C3H5-A=AC6H5C4H8+C3H6 7.940E+11 0.00 20500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+CH3O=DC6H5C4H8+CH3OH 4.000E+01 2.900 8.609E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+CH3O=CC6H5C4H8+CH3OH 1.450E+11 0.000 4.571E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+CH3O=BC6H5C4H8+CH3OH 1.450E+11 0.000 4.571E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+CH3O=AC6H5C4H8+CH3OH 2.170E+11 0.000 6.458E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+CH3O2=DC6H5C4H8+CH3O2H 4.820E+03 2.55 1.053E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+CH3O2=CC6H5C4H8+CH3O2H 2.037E+01 3.58 1.481E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+CH3O2=BC6H5C4H8+CH3O2H 2.037E+01 3.58 1.481E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+CH3O2=AC6H5C4H8+CH3O2H 1.386E+00 3.97 1.828E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+C2H5O2=DC6H5C4H8+C2H5O2H 4.820E+03 2.55 1.053E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+C2H5O2=CC6H5C4H8+C2H5O2H 2.037E+01 3.58 1.481E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+C2H5O2=BC6H5C4H8+C2H5O2H 2.037E+01 3.58 1.481E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+C2H5O2=AC6H5C4H8+C2H5O2H 1.386E+00 3.97 1.828E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+NC3H7O2=DC6H5C4H8+NC3H7O2H 4.820E+03 2.55 1.053E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+NC3H7O2=CC6H5C4H8+NC3H7O2H 2.037E+01 3.58 1.481E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+NC3H7O2=BC6H5C4H8+NC3H7O2H 2.037E+01 3.58 1.481E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+NC3H7O2=AC6H5C4H8+NC3H7O2H 1.386E+00 3.97 1.828E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !----------------- !----------------- ! C6H5C4H8 REACTIONS !----------------- !----------------- !************************************** ! 1) C-C BONDSCISION ! 2) C-H BONDSCISSION :ALKENE FORMATION ! 3) OXYDATION REACTIONS ! 4) DECOMPOSTION BY O, OHAND HO2ATTACK ! 5) ISOMERISATION ! 6) O2ADDITION ! 7) ALKOXY FORMATION !************************************** !!!!!!!!!!!!!!!!!!!!!! ! 1)C-C BONDSCISION !!!!!!!!!!!!!!!!!!!!!! C3H6+C6H5CH2=BC6H5C4H8 4.000E+11 0.000 16900.0 !!!!!BASED ON C3H5-A+C3H6=C6H111-5 8.500E+10 0.00 7800.0 ! C6H5CH2CH2+C2H4=AC6H5C4H8 6.600E+03 2.48 6130.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C2H3+C2H5=DC6H5C4H8 4.250E+10 0.000 8300.0 !!MM Based on C2H5+C4H6=C6H111-3 !! 2.000E+13 0.00 33385.0 ! ESTIMATIONDEAN CH3+C6H5C3H5-1=CC6H5C4H8 1.760E+04 2.480 6.130E+03 !!MM Based on CH3+C3H6 C6H5+C4H8-1=CC6H5C4H8 17.00E+3 2.47 735 !!MM Like NPZ!! 2.000E+13 0.00 35900.0 ! ESTIMATIONDEAN !!!!!!!!!!!!!!!!!!!!!! ! 2)C-H BONDSCISSION !C6H5C4H8=C6H5C4H7+H !!!!!!!!!!!!!!!!!!!!!! C6H5C4H7-3+H=DC6H5C4H8 2.50E+11 0.50 2620 C6H5C4H7-3+H=CC6H5C4H8 2.50E+11 0.50 2620 C6H5C4H7-2+H=CC6H5C4H8 2.50E+11 0.50 2620 C6H5C4H7-2+H=BC6H5C4H8 2.50E+11 0.50 2620 C6H5C4H7-1+H=BC6H5C4H8 2.50E+11 0.50 2620 C6H5C4H7-1+H=AC6H5C4H8 2.50E+11 0.50 2620 !!!!!!!!!!!!!!!!!!!!!! ! 3) OXYDATION REACTIONS !C6H5C4H8+O2=C6H5C4H7+HO2 !!!!!!!!!!!!!!!!!!!!!! !SUBSTITUDED BY DIRECT ELIMINATION HO2 C6H5C4H8QJD=C6H5C4H7-3+HO2 5E+10 0.76 27200 !M. Altarawneh, B. Z. Dlugogorski, E. M. Kennedy, J. C. Mackie, Proc. Combust. Inst 34 (2013) 315--323. /2 C6H5C4H8QJC=C6H5C4H7-3+HO2 1E+10 0.86 27600 !M. Altarawneh, B. Z. Dlugogorski, E. M. Kennedy, J. C. Mackie, Proc. Combust. Inst 34 (2013) 315--323. C6H5C4H8QJC=C6H5C4H7-2+HO2 10.040E+38 -8.11 4.05E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H8QJB=C6H5C4H7-2+HO2 10.040E+38 -8.11 4.05E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H8QJA=C6H5C4H7-1+HO2 10.040E+38 -8.11 4.05E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208.! C6H5C4H8QJB=C6H5C4H7-1+HO2 10.080E+42 -9.41 4.15E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! 4) DECOMPOSTION BY O, OH AND HO2 ! C6H5C4H8+O=ALKYL+ALDEHYDE ! C6H5C4H8+OH=ALKANE+ALDEHYDE ! C6H5C4H8+HO2=>ALKYL+ALDEHYDE+OH !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! DC6H5C4H8+O=C6H5CHO+NC3H7 1.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. DC6H5C4H8+OH=C6H5CHO+C3H8 1.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. CC6H5C4H8+O=C6H5CH2+C2H5CHO 1.600E+13 0.00 0.0 CC6H5C4H8+OH=C6H5CH3+C2H5CHO 1.600E+13 0.00 0.0 BC6H5C4H8+O=C6H5CH2CH2+CH3CHO 1.600E+13 0.00 0.0 BC6H5C4H8+OH=C6H5C2H5+CH3CHO 1.600E+13 0.00 0.0 AC6H5C4H8+O=CH2O+PBZJA 1.600E+13 0.00 0.0 AC6H5C4H8+OH=PBZ+CH2O 1.600E+13 0.00 0.0 !!!!!!!!!!!!!!!!!! ! 5)ISOMERISATION !!!!!!!!!!!!!!!!!! AC6H5C4H8=DC6H5C4H8 1.00E12 0.0 2.98E04 !!MM BASED ON 1995HAN/WAL1431-1438 C6H111-6=C6H111-3 !!!!!!!!!!!!!!!!!!!!!! ! 6) O2 ADDITION !C6H5C4H8+O2=C6H5C4H8O2 !!!!!!!!!!!!!!!!!!!!!! AC6H5C4H8+O2=C6H5C4H8QJA .4520E+13 .000 .0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BC6H5C4H8+O2=C6H5C4H8QJB .7540E+13 .000 .0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CC6H5C4H8+O2=C6H5C4H8QJC .7540E+13 .000 .0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. DC6H5C4H8+O2=C6H5C4H8QJD 6.0E+11 0.0 3000.0 !Y. Murakami, T. Oguchi, K. Hashimoto, Y. Nosaka, J. Phys. Chem. A 113 (2009) 10652--10666. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! 7)ALKOXY FORMATION !C6H5C4H8+RO2=C6H5C4H8O+RO ! RO2=HO2,CH3O2,C2H5O2,NC3H7O2,IC3H7O2, ! HCO3,C6H5C4H8O2 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! DC6H5C4H8+HO2=C6H5C4H8OJD+OH 1.000E+13 0.00 0.0 !based on C6H5CH2+HO2 CC6H5C4H8+HO2=C6H5C4H8OJC+OH 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BC6H5C4H8+HO2=C6H5C4H8OJB+OH 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. AC6H5C4H8+HO2=C6H5C4H8OJA+OH 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. DC6H5C4H8+CH3O2=C6H5C4H8OJD+CH3O 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CC6H5C4H8+CH3O2=C6H5C4H8OJC+CH3O 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BC6H5C4H8+CH3O2=C6H5C4H8OJB+CH3O 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. AC6H5C4H8+CH3O2=C6H5C4H8OJA+CH3O 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. DC6H5C4H8+C2H5O2=C6H5C4H8OJD+C2H5O 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CC6H5C4H8+C2H5O2=C6H5C4H8OJC+C2H5O 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BC6H5C4H8+C2H5O2=C6H5C4H8OJB+C2H5O 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. AC6H5C4H8+C2H5O2=C6H5C4H8OJA+C2H5O 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. DC6H5C4H8+NC3H7O2=C6H5C4H8OJD+NC3H7O 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CC6H5C4H8+NC3H7O2=C6H5C4H8OJC+NC3H7O 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BC6H5C4H8+NC3H7O2=C6H5C4H8OJB+NC3H7O 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. AC6H5C4H8+NC3H7O2=C6H5C4H8OJA+NC3H7O 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. DC6H5C4H8+C6H5C4H8QJD=C6H5C4H8OJD+C6H5C4H8OJD 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CC6H5C4H8+C6H5C4H8QJD=C6H5C4H8OJC+C6H5C4H8OJD 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BC6H5C4H8+C6H5C4H8QJD=C6H5C4H8OJB+C6H5C4H8OJD 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. AC6H5C4H8+C6H5C4H8QJD=C6H5C4H8OJA+C6H5C4H8OJD 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. DC6H5C4H8+C6H5C4H8QJC=C6H5C4H8OJD+C6H5C4H8OJC 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CC6H5C4H8+C6H5C4H8QJC=C6H5C4H8OJC+C6H5C4H8OJC 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BC6H5C4H8+C6H5C4H8QJC=C6H5C4H8OJB+C6H5C4H8OJC 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. AC6H5C4H8+C6H5C4H8QJC=C6H5C4H8OJA+C6H5C4H8OJC 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. DC6H5C4H8+C6H5C4H8QJB=C6H5C4H8OJD+C6H5C4H8OJB 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CC6H5C4H8+C6H5C4H8QJB=C6H5C4H8OJC+C6H5C4H8OJB 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BC6H5C4H8+C6H5C4H8QJB=C6H5C4H8OJB+C6H5C4H8OJB 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. AC6H5C4H8+C6H5C4H8QJB=C6H5C4H8OJA+C6H5C4H8OJB 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. DC6H5C4H8+C6H5C4H8QJA=C6H5C4H8OJD+C6H5C4H8OJA 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CC6H5C4H8+C6H5C4H8QJA=C6H5C4H8OJC+C6H5C4H8OJA 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BC6H5C4H8+C6H5C4H8QJA=C6H5C4H8OJB+C6H5C4H8OJA 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. AC6H5C4H8+C6H5C4H8QJA=C6H5C4H8OJA+C6H5C4H8OJA 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !------------------ !------------------ ! C6H5C4H8O REACTIONS !------------------ !------------------ !************************** ! DECOMPOSITION ! C6H5C4H8O=ALDEHYDE+ALKYLE !************************** C6H5C4H8OJD=C6H5CHO+NC3H7 1e13 0.0 25000 ! 7.940E+14 0.00 15300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8OJC=C6H5CH2+C2H5CHO 1e13 0.0 25000 ! 7.940E+14 0.00 15300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8OJC=C6H5CH2HCO+C2H5 3e13 0.0 30000 ! 7.940E+14 0.00 15300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8OJB=CH3+C6H5C2H4HCO 3e13 0.0 30000 ! 7.940E+14 0.00 15300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8OJB=CH3CHO+C6H5CH2CH2 3e13 0.0 30000 ! 7.940E+14 0.00 15300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8OJA=CH2O+PBZJA 3e13 0.0 30000 ! 1.000E+15 0.00 21600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 !------------------- !------------------- ! C6H5C4H8O2 REACTIONS !------------------- !------------------- !************************** ! 1) ISOMERISATIONTO QOOH ! 2) HYDROPEROXYALKYLS ROOH FORMATION ! 3) ALKOXY RO FORMATION ! 4) REACTION WITH RO2 !************************** !!!!!!!!!!!!!!!!!!!!!!!!! ! 1) ISOMERISATION TO QOOH ! C6H5C4H8O2X=YC6H5C4H8O2HX !!!!!!!!!!!!!!!!!!!!!!!!! C6H5C4H8QJD=BBZQDRC 2.000E+11 0.000 2.645E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H8QJD=BBZQDRB 2.500E+10 0.000 2.045E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H8QJD=BBZQDRA 9.376E+09 0.000 2.195E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H8QJC=BBZQCRD 2.000E+11 0.000 2.445E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H8QJC=BBZQCRB 2.000E+11 0.000 2.645E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H8QJC=BBZQCRA 3.750E+10 0.000 2.400E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H8QJB=BBZQBRD 2.500E+10 0.000 1.845E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H8QJB=BBZQBRC 2.000E+11 0.000 2.645E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H8QJB=BBZQBRA 3.000E+11 0.000 2.900E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H8QJA=BBZQARD 3.125E+09 0.000 1.665E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H8QJA=BBZQARC 2.500E+10 0.000 2.045E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H8QJA=BBZQARB 2.000E+11 0.000 2.645E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! 2) HYDROPEROXYALKYLS ROOH FORMATION ! C6H5C4H8O2+RH=C6H5C4H8O2H+R ! RH=HO2,H2O2, H2,CH2O,CH3CHO,C2H6,C3H8,C2H4, ! C2H5CHO,C2H3CHO,CH3OH,C3H6,CH4,C6H5CHO,C6H5CH2HCO, ! C6H5C2H4HCO,CYC9H18 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C6H5C4H8QJD+HO2=BBZQD+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+HO2=BBZQC+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+HO2=BBZQB+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+HO2=BBZQA+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+H2=BBZQD+H 3.010E+13 0.00 26030.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+H2=BBZQC+H 3.010E+13 0.00 26030.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+H2=BBZQB+H 3.010E+13 0.00 26030.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+H2=BBZQA+H 3.010E+13 0.00 26030.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+CH2O=BBZQD+HCO 5.600E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+CH2O=BBZQC+HCO 5.600E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+CH2O=BBZQB+HCO 5.600E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+CH2O=BBZQA+HCO 5.600E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+CH3CHO=BBZQD+CH3CO 2.800E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+CH3CHO=BBZQC+CH3CO 2.800E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+CH3CHO=BBZQB+CH3CO 2.800E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+CH3CHO=BBZQA+CH3CO 2.800E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+C2H6=BBZQD+C2H5 1.700E+13 0.00 20460.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+C2H6=BBZQC+C2H5 1.700E+13 0.00 20460.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+C2H6=BBZQB+C2H5 1.700E+13 0.00 20460.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+C2H6=BBZQA+C2H5 1.700E+13 0.00 20460.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+C3H8=BBZQD+IC3H7 2.000E+12 0.00 17000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+C3H8=BBZQC+IC3H7 2.000E+12 0.00 17000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+C3H8=BBZQB+IC3H7 2.000E+12 0.00 17000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+C3H8=BBZQA+IC3H7 2.000E+12 0.00 17000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+C3H8=BBZQD+NC3H7 1.700E+13 0.00 20460.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+C3H8=BBZQC+NC3H7 1.700E+13 0.00 20460.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+C3H8=BBZQB+NC3H7 1.700E+13 0.00 20460.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+C3H8=BBZQA+NC3H7 1.700E+13 0.00 20460.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+C2H4=BBZQD+C2H3 1.130E+13 0.00 30430.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+C2H4=BBZQC+C2H3 1.130E+13 0.00 30430.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+C2H4=BBZQB+C2H3 1.130E+13 0.00 30430.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+C2H4=BBZQA+C2H3 1.130E+13 0.00 30430.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+C2H5CHO=BBZQD+C2H5CO 2.000E+11 0.00 9500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+C2H5CHO=BBZQC+C2H5CO 2.000E+11 0.00 9500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+C2H5CHO=BBZQB+C2H5CO 2.000E+11 0.00 9500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+C2H5CHO=BBZQA+C2H5CO 2.000E+11 0.00 9500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+C2H3CHO=BBZQD+C2H3CO 2.800E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+C2H3CHO=BBZQC+C2H3CO 2.800E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+C2H3CHO=BBZQB+C2H3CO 2.800E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+C2H3CHO=BBZQA+C2H3CO 2.800E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+CH3OH=BBZQD+CH3O 6.300E+12 0.00 19360.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+CH3OH=BBZQC+CH3O 6.300E+12 0.00 19360.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+CH3OH=BBZQB+CH3O 6.300E+12 0.00 19360.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+CH3OH=BBZQA+CH3O 6.300E+12 0.00 19360.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+C3H6=BBZQD+C3H5-A 3.240E+11 0.00 14900.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+C3H6=BBZQC+C3H5-A 3.240E+11 0.00 14900.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+C3H6=BBZQB+C3H5-A 3.240E+11 0.00 14900.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+C3H6=BBZQA+C3H5-A 3.240E+11 0.00 14900.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+CH4=BBZQD+CH3 1.120E+13 0.00 24640.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+CH4=BBZQC+CH3 1.120E+13 0.00 24640.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+CH4=BBZQB+CH3 1.120E+13 0.00 24640.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+CH4=BBZQA+CH3 1.120E+13 0.00 24640.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+C6H5CHO=BBZQD+C6H5CO 5.600E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+C6H5CHO=BBZQC+C6H5CO 5.600E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+C6H5CHO=BBZQB+C6H5CO 5.600E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+C6H5CHO=BBZQA+C6H5CO 5.600E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+C6H5CH2HCO=BBZQD+C6H5CH2CO 2.800E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+C6H5CH2HCO=BBZQC+C6H5CH2CO 2.800E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+C6H5CH2HCO=BBZQB+C6H5CH2CO 2.800E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+C6H5CH2HCO=BBZQA+C6H5CH2CO 2.800E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+C6H5C2H4HCO=BBZQD+C6H5C2H4CO 2.000E+11 0.00 9500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+C6H5C2H4HCO=BBZQC+C6H5C2H4CO 2.000E+11 0.00 9500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+C6H5C2H4HCO=BBZQB+C6H5C2H4CO 2.000E+11 0.00 9500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+C6H5C2H4HCO=BBZQA+C6H5C2H4CO 2.000E+11 0.00 9500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C6H5C4H8QJD=DC6H5C4H8+BBZQC 2.660E+11 0.00 11269.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C6H5C4H8QJD=CC6H5C4H8+BBZQC 1.120E+13 0.00 17700.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C6H5C4H8QJD=BC6H5C4H8+BBZQC 1.120E+13 0.00 17700.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C6H5C4H8QJD=AC6H5C4H8+BBZQC 1.700E+13 0.00 20460.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C6H5C4H8QJC=DC6H5C4H8+BBZQC 2.660E+11 0.00 11269.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C6H5C4H8QJC=CC6H5C4H8+BBZQC 1.120E+13 0.00 17700.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C6H5C4H8QJC=BC6H5C4H8+BBZQC 1.120E+13 0.00 17700.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C6H5C4H8QJC=AC6H5C4H8+BBZQC 1.700E+13 0.00 20460.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C6H5C4H8QJB=DC6H5C4H8+BBZQB 2.660E+11 0.00 11269.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C6H5C4H8QJB=CC6H5C4H8+BBZQB 1.120E+13 0.00 17700.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C6H5C4H8QJB=BC6H5C4H8+BBZQB 1.120E+13 0.00 17700.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C6H5C4H8QJB=AC6H5C4H8+BBZQB 1.700E+13 0.00 20460.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C6H5C4H8QJA=DC6H5C4H8+BBZQA 2.660E+11 0.00 11269.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C6H5C4H8QJA=CC6H5C4H8+BBZQA 1.120E+13 0.00 17700.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C6H5C4H8QJA=BC6H5C4H8+BBZQA 1.120E+13 0.00 17700.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C6H5C4H8QJA=AC6H5C4H8+BBZQA 1.700E+13 0.00 20460.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! 3) ALKOXY RO FORMATION ! C6H5C4H8O2+R=C6H5C4H8O+RO ! RH=CH3,C2H5,NC3H7,IC3H7,C3H5-A !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C6H5C4H8QJD+CH3=C6H5C4H8OJD+CH3O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+CH3=C6H5C4H8OJC+CH3O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+CH3=C6H5C4H8OJB+CH3O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+CH3=C6H5C4H8OJA+CH3O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+C2H5=C6H5C4H8OJD+C2H5O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+C2H5=C6H5C4H8OJC+C2H5O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+C2H5=C6H5C4H8OJB+C2H5O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+C2H5=C6H5C4H8OJA+C2H5O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+NC3H7=C6H5C4H8OJD+NC3H7O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+NC3H7=C6H5C4H8OJC+NC3H7O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+NC3H7=C6H5C4H8OJB+NC3H7O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+NC3H7=C6H5C4H8OJA+NC3H7O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! 4) REACTION WITH RO2 !CYC9H17O2+RO2=>CYC9H17O+RO+O2 ! RH=HO2,CH3O2,C2H5O2,NC3H7O2,IC3H7O2, ! HCO3,CYC9H17O2 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C6H5C4H8QJD+HO2=C6H5C4H8OJD+OH+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+HO2=C6H5C4H8OJC+OH+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+HO2=C6H5C4H8OJB+OH+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+HO2=C6H5C4H8OJA+OH+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+CH3O2=C6H5C4H8OJD+CH3O+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+CH3O2=C6H5C4H8OJC+CH3O+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+CH3O2=C6H5C4H8OJB+CH3O+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+CH3O2=C6H5C4H8OJA+CH3O+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+C2H5O2=C6H5C4H8OJD+C2H5O+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+C2H5O2=C6H5C4H8OJC+C2H5O+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+C2H5O2=C6H5C4H8OJB+C2H5O+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+C2H5O2=C6H5C4H8OJA+C2H5O+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+NC3H7O2=C6H5C4H8OJD+NC3H7O+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+NC3H7O2=C6H5C4H8OJC+NC3H7O+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+NC3H7O2=C6H5C4H8OJB+NC3H7O+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+NC3H7O2=C6H5C4H8OJA+NC3H7O+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 !-------------------- !-------------------- ! C6H5C4H8O2H REACTIONS !-------------------- !-------------------- !************************** ! O-O BOND SCISSION ! ALKOXY RO FORMATION !************************** BBZQD=C6H5C4H8OJD+OH 1.00E+16 0.0 39000 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQC=C6H5C4H8OJC+OH 1.00E+16 0.0 39000 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQB=C6H5C4H8OJB+OH 1.00E+16 0.0 39000 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQA=C6H5C4H8OJA+OH 1.00E+16 0.0 39000 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !----------------- !----------------- ! C6H5C4H7 REACTIONS !----------------- !----------------- !************************** ! 1) HO2 ADDITION ! 2) O-HETEROCYCLE FORMATION ! 3) OH ADDITION ! 4) OH DECOMPOSITION ! 5) H ABSTRACTION !************************** !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! BZC4H7-I+HO2=BZC4H7OOHI-(I+1)(I-1) !!MM REVISED ACCORDING C6H10 ! HO2 ADDITION !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C6H5C4H7-3+HO2=BBZQDRC 4.85E+11 0.000 1.00E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H7-3+HO2=BBZQCRD 4.85E+11 0.000 0.90E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H7-2+HO2=BBZQCRB 3.40E+11 0.000 1.18E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H7-2+HO2=BBZQBRC 3.40E+11 0.000 1.18E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H7-1+HO2=BBZQBRA 0.50E+12 0.000 1.37E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H7-1+HO2=BBZQARB 0.50E+12 0.000 1.37E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! BZC4H7-I+OH=BZC4H7OHI-(I+1)(I-1) ! OHADDITION !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C6H5C4H7-3+OH=BBZOHCRD 2.760E+12 0.00 -1042.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-3+OH=BBZOHDRC 2.760E+12 0.00 -1042.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-2+OH=BBZOHBRC 2.760E+12 0.00 -1042.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-2+OH=BBZOHCRB 2.760E+12 0.00 -1042.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+OH=BBZOHARB 2.760E+12 0.00 -1042.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+OH=BBZOHBRA 2.760E+12 0.00 -1042.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! BZC4H7-I+OH=ALDEHYDE+ALKYLE ! OHDECOMPOSITION !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C6H5C4H7-3+OH=C6H5CHO+NC3H7 2.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-3+OH=C6H5CH2+C2H5CHO 2.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !C6H5C4H7-2+OH=C6H5CH2HCO+C2H5 2.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-2+OH=C6H5CH2CH2+CH3CHO 5.200E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+OH=C6H5C2H4HCO+CH3 2.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+OH=PBZJA+CH2O 2.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! BZC4H7-I+A=BZC4H6I-J+AH ! HABSTRACTION !A=OH, HO2C6H5C4H8-I,C6H5C4H8O2-I,C6H5CO,C6H5CH2CO,C6H5C2H4CO, HCO,CH3CO,C2H5CO, !C2H5,C3H7(I ETN),C2H3,C2H5O,C2H5O2,C3H5-A,NC3H7O2,IC3H7O2,CH3, !CH3O, !CH3O2, !H, HCO3, O,C2H3CO,C2H5CO !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C6H5C4H7-1+H=C6H6+C4H71-4 4.800E+13 0.00 5123.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-2+H=C6H6+C4H71-3 4.800E+13 0.00 5123.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-3+H=C6H6+C4H71-1 4.800E+13 0.00 5123.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-3+OH=BC6H5C4H6-3+H2O 3.000E+06 2.00 -1500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-2+OH=BC6H5C4H6-3+H2O 3.000E+06 2.00 -1500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-2+OH=CC6H5C4H6-1+H2O 3.000E+06 2.00 -300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+OH=CC6H5C4H6-1+H2O 3.000E+06 2.00 -1500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+OH=DC6H5C4H6-1+H2O 2.650E+12 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-3+HO2=BC6H5C4H6-3+H2O2 3.200E+12 0.00 14900.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-2+HO2=BC6H5C4H6-3+H2O2 2.660E+11 0.00 11269.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+HO2=CC6H5C4H6-1+H2O2 3.200E+12 0.00 14900.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+HO2=DC6H5C4H6-1+H2O2 2.660E+11 0.00 11269.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-3+C2H5=BC6H5C4H6-3+C2H6 1.000E+11 0.00 7300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-2+C2H5=BC6H5C4H6-3+C2H6 6.720E+10 0.00 7214.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+C2H5=CC6H5C4H6-1+C2H6 1.000E+11 0.00 7300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+C2H5=DC6H5C4H6-1+C2H6 6.720E+10 0.00 7214.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-3+NC3H7=BC6H5C4H6-3+C3H8 1.000E+11 0.00 8300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-2+NC3H7=BC6H5C4H6-3+C3H8 6.720E+10 0.00 7214.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+NC3H7=CC6H5C4H6-1+C3H8 1.000E+11 0.00 7300. ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+NC3H7=DC6H5C4H6-1+C3H8 6.720E+10 0.00 7214.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-3+C2H3=BC6H5C4H6-3+C2H4 1.000E+11 0.00 8300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-2+C2H3=BC6H5C4H6-3+C2H4 2.600E+12 0.00 6012.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+C2H3=CC6H5C4H6-1+C2H4 1.000E+11 0.00 8300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+C2H3=DC6H5C4H6-1+C2H4 2.600E+12 0.00 6012.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-3+C3H5-A=BC6H5C4H6-3+C3H6 7.900E+10 0.00 12400.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-2+C3H5-A=BC6H5C4H6-3+C3H6 2.800E+12 0.00 11219.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+C3H5-A=CC6H5C4H6-1+C3H6 7.900E+10 0.00 12400.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+C3H5-A=DC6H5C4H6-1+C3H6 2.800E+12 0.00 11219.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-3+CH3=BC6H5C4H6-3+CH4 1.000E+11 0.00 7300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-2+CH3=BC6H5C4H6-3+CH4 1.900E+12 0.00 9010.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+CH3=CC6H5C4H6-1+CH4 1.000E+11 0.00 7300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+CH3=DC6H5C4H6-1+CH4 1.900E+12 0.00 9010.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-3+H=BC6H5C4H6-3+H2 5.000E+13 0.00 3900.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-2+H=BC6H5C4H6-3+H2 2.630E+14 0.00 8820.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+H=CC6H5C4H6-1+H2 5.000E+13 0.00 3900.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+H=DC6H5C4H6-1+H2 2.630E+14 0.00 8820.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-3+O=BC6H5C4H6-3+OH 4.000E+11 0.00 -2100.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-2+O=BC6H5C4H6-3+OH 4.000E+11 0.00 -2100.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+O=CC6H5C4H6-1+OH 4.000E+11 0.00 -2100.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+O=DC6H5C4H6-1+OH 4.000E+11 0.00 -2100.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !******************************************* !C6H5C4H7O-IJ REACTIONS : QOINNC4 ! 1)+CH3=> HCO+C6H5C3H5-1+CH4 ! 2)+CH3O2=> HCO+C6H5C3H5-1+CH3O2H ! 3)+H=> HCO+C6H5C3H5-1+H2 ! 4)+HO2=> HCO+C6H5C3H5-1+H2O2 ! 5)+O=HCO+C6H5C3H5-1+OH ! 6)+OH=> HCO+C6H5C3H5-1+H2O !******************************************* C6H5C4H7O-AB+OH=>H2O+C6H5CH2+C2H3CHO 2.400E+06 2.00 -1192.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AB+H=>H2+C6H5CH2+C2H3CHO 4.800E+08 1.50 2785.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AB+HO2=>H2O2+C6H5CH2+C2H3CHO 4.000E+12 0.00 14400.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AB+OH=>CH2CO+C6H5CH2CH2+H2O 1.200E+06 2.00 -1192.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AB+H=>CH2CO+C6H5CH2CH2+H2 2.400E+08 1.50 2005.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AB+HO2=>CH2CO+C6H5CH2CH2+H2O2 2.000E+12 0.00 13260.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AC+H=>H2+HCO+C6H5C3H5-1 4.800E+08 1.50 2785.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AC+OH=>H2O+HCO+C6H5C3H5-1 2.400E+06 2.00 -1192.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AC+HO2=>H2O2+HCO+C6H5C3H5-1 4.000E+12 0.00 14400.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AC+OH=>H2O+C2H4+C6H5CH2CO 1.200E+06 2.00 -1192.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AC+H=>H2+C2H4+C6H5CH2CO 2.400E+08 1.50 2005.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AC+HO2=>H2O2+C2H4+C6H5CH2CO 2.000E+12 0.00 13260.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AD+H=>H2+C6H5C2H3+CH2CHO 4.800E+08 1.50 2785.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AD+OH=>H2O+C6H5C2H3+CH2CHO 2.400E+06 2.00 -1192.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AD+HO2=>H2O2+C6H5C2H3+CH2CHO 4.000E+12 0.00 14400.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AD+OH=>H2O+C2H4+C6H5COCH2 1.200E+06 2.00 -1192.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AD+H=>H2+C2H4+C6H5COCH2 2.400E+08 1.50 2005.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AD+HO2=>H2O2+C2H4+C6H5COCH2 2.000E+12 0.00 13260.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-BC+OH=>H2O+C6H5CH2+CH3CHCO 1.200E+06 2.00 -1192.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-BC+H=>H2+C6H5CH2+CH3CHCO 2.400E+08 1.50 2005.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-BC+HO2=>H2O2+C6H5CH2+CH3CHCO 2.000E+12 0.00 13260.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-BC+OH=>H2O+C6H5CH2CHCO+CH3 1.200E+06 2.00 -1192.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-BC+H=>H2+C6H5CH2CHCO+CH3 2.400E+08 1.50 2005.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-BC+HO2=>H2O2+C6H5CH2CHCO+CH3 2.000E+12 0.00 13260.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-BD+OH=>H2O+C6H5CO+C3H6 1.200E+06 2.00 -1192.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-BD+H=>H2+C6H5CO+C3H6 2.400E+08 1.50 2005.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-BD+HO2=>H2O2+C6H5CO+C3H6 2.000E+12 0.00 13260.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-BD+OH=>H2O+C6H5C2H3+CH3CO 1.200E+06 2.00 -1192.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-BD+H=>H2+C6H5C2H3+CH3CO 2.400E+08 1.50 2005.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-BD+HO2=>H2O2+C6H5C2H3+CH3CO 2.000E+12 0.00 13260.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-CD+OH=>H2O+C6H5COC2H3+CH3 1.200E+06 2.00 -1192.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-CD+H=>H2+C6H5COC2H3+CH3 2.400E+08 1.50 2005.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-CD+HO2=>H2O2+C6H5COC2H3+CH3 2.000E+12 0.00 13260.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-CD+OH=>H2O+C6H5CHCO+C2H5 1.200E+06 2.00 -1192.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-CD+H=>H2+C6H5CHCO+C2H5 2.400E+08 1.50 2005.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-CD+HO2=>H2O2+C6H5CHCO+C2H5 2.000E+12 0.00 13260.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! REACTIONS OF BZC4H7OHI-(I+1)(I-1) !C6H5C4H7OHI-(I+1)(I-1)+O2=C6H5C4H7OHI-(I+1)(I-1)O2 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! BBZOHCRD+O2=BBZOHCQJD 1.000E+12 0.00 -1100.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BBZOHDRC+O2=BBZOHDQJC 1.000E+12 0.00 -1100.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BBZOHCRB+O2=BBZOHCQJB 1.000E+12 0.00 -1100.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BBZOHBRC+O2=BBZOHBQJC 1.000E+12 0.00 -1100.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BBZOHBRA+O2=BBZOHBQJA 1.000E+12 0.00 -1100.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BBZOHARB+O2=BBZOHAQJB 1.000E+12 0.00 -1100.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! REACTIONS OF BZC4H7OHI-(I+1)(I-1)O2 !C6H5C4H7OHI-(I+1)(I-1)O2=ALDEHYDES+OH !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! BBZOHCQJD=>C6H5CHO+C2H5CHO+OH 1.000E+12 0.00 28680.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BBZOHDQJC=>C6H5CHO+C2H5CHO+OH 1.000E+12 0.00 28680.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BBZOHCQJB=>C6H5CH2HCO+CH3CHO+OH 1.000E+12 0.00 28680.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BBZOHBQJC=>C6H5CH2HCO+CH3CHO+OH 1.000E+12 0.00 28680.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BBZOHBQJA=>C6H5C2H4HCO+CH2O+OH 1.000E+12 0.00 28680.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BBZOHAQJB=>C6H5C2H4HCO+CH2O+OH 1.000E+12 0.00 28680.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! REACTIONS OF BZC4H7OOHI-J !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! O-HETEROCYCLE FORMATION(O-O BREAKING) !C6H5C4H7OOHI-J=C6H5C4H7O-IJ+OH(I,JDIFFERENT) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! BBZQDRC=>C6H5C4H7O-CD+OH 6.000E+11 0.000 22000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQDRB=>C6H5C4H7O-BD+OH 7.500E+10 0.000 15250.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQDRA=>C6H5C4H7O-AD+OH 9.375E+09 0.000 07000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQCRD=>C6H5C4H7O-CD+OH 6.000E+11 0.000 22000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQCRB=>C6H5C4H7O-BC+OH 6.000E+11 0.000 22000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQCRA=>C6H5C4H7O-AC+OH 7.500E+10 0.000 15250.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQBRD=>C6H5C4H7O-BD+OH 7.500E+10 0.000 15250.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQBRC=>C6H5C4H7O-BC+OH 6.000E+11 0.000 22000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQBRA=>C6H5C4H7O-AB+OH 6.000E+11 0.000 22000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQARD=>C6H5C4H7O-AD+OH 9.375E+09 0.000 07000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQARC=>C6H5C4H7O-AC+OH 7.500E+10 0.000 15250.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQARB=>C6H5C4H7O-AB+OH 6.000E+11 0.000 22000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !ALDEHYDE FORMATION(O-O BREAKING) !C6H5C4H7OOHII=ALDEHYDE+OH !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !BBZQDRD=>BBZOD+OH 3.000E+11 0.00 22000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 !BBZQCRC=>BBZOC+OH 3.000E+11 0.00 22000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 !BBZQBRB=>BBZOB+OH 3.000E+11 0.00 22000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 !BBZQARA=>BBZOA+OH 3.000E+11 0.00 22000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !C-C BREAKING !C6H5C4H7OOHI-(I+2)(I-2)=ALKENE+ALDEHYDE+OH !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! BBZQDRB=C6H5CHO+C3H6+OH 3e13 0.0 25000 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQCRA=C6H5CH2HCO+C2H4+OH 3e13 0.0 30000 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQBRD=C6H5C2H3+CH3CHO+OH 1e13 0.0 35000 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQARC=C6H5C3H5-1+CH2O+OH 3e13 0.0 30000 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! O2 ADDITION !C6H5C4H7OOHI-J+O2=C6H5C4H7OOHI-JO2 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! BBZQDRC+O2=BBZQDQJC .7540E+13 .000 .0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQDRB+O2=BBZQDQJB .7540E+13 .000 .0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQDRA+O2=BBZQDQJA .4520E+13 .000 .0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQCRD+O2=BBZQCQJD 6.0E+11 0.0 3000.0 !Y. Murakami, T. Oguchi, K. Hashimoto, Y. Nosaka, J. Phys. Chem. A 113 (2009) 10652--10666. BBZQCRB+O2=BBZQCQJB .7540E+13 .000 .0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQCRA+O2=BBZQCQJA .4520E+13 .000 .0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQBRD+O2=BBZQBQJD 6.0E+11 0.0 3000.0 !Y. Murakami, T. Oguchi, K. Hashimoto, Y. Nosaka, J. Phys. Chem. A 113 (2009) 10652--10666. BBZQBRC+O2=BBZQBQJC .7540E+13 .000 .0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQBRA+O2=BBZQBQJA .4520E+13 .000 .0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQARD+O2=BBZQAQJD 6.0E+11 0.0 3000.0 !Y. Murakami, T. Oguchi, K. Hashimoto, Y. Nosaka, J. Phys. Chem. A 113 (2009) 10652--10666. BBZQARC+O2=BBZQAQJC .7540E+13 .000 .0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQARB+O2=BBZQAQJB .7540E+13 .000 .0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! KETOHYDROPEROXIDE FORMATION !C6H5C4H7OOHI-JO2=C6H5C4H6OI-JOOH+OH !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! BBZQDQJC=BBZODQC+OH 1.000E+11 0.000 2.245E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQDQJB=BBZODQB+OH 1.250E+10 0.000 1.745E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQDQJA=BBZODQA+OH 1.563E+09 0.000 1.465E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQCQJD=BBZOCQD+OH 1.00E+11 0.000 2.345E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQCQJB=BBZOCQB+OH 1.00E+11 0.000 2.345E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQCQJA=BBZOCQA+OH 1.25E+10 0.000 1.745E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQBQJD=BBZOBQD+OH 1.25E+10 0.000 1.745E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQBQJC=BBZOBQC+OH 1.00E+11 0.000 2.345E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQBQJA=BBZOBQA+OH 1.00E+11 0.000 2.345E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQAQJD=BBZOAQD+OH 3.12E+09 0.000 2.215E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQAQJC=BBZOAQC+OH 2.50E+10 0.000 2.100E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQAQJB=BBZOAQB+OH 2.00E+11 0.000 2.615E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! REACTIONS OF BZC4H6I-J !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !C6H5C4H6I-J+R'O2=C6H5C4H6I-JO+R'O !R'O2=C2H5O2,NC3H7O2,IC3H7O2,CH3O2, HO2,C6H5C4H8O2-I !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! BC6H5C4H6-3+HO2=BBZE3OJB+OH 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. CC6H5C4H6-1+HO2=BBZE1OJC+OH 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. DC6H5C4H6-1+HO2=BBZE1OJD+OH 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BC6H5C4H6-3+C2H5O2=BBZE3OJB+C2H5O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. CC6H5C4H6-1+C2H5O2=BBZE1OJC+C2H5O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. DC6H5C4H6-1+C2H5O2=BBZE1OJD+C2H5O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BC6H5C4H6-3+CH3O2=BBZE3OJB+CH3O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. CC6H5C4H6-1+CH3O2=BBZE1OJC+CH3O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. DC6H5C4H6-1+CH3O2=BBZE1OJD+CH3O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !C6H5C4H6I-J+A=C6H5C4H5+AH !A=O2, OH, HO2,C6H5C4H8-I,C6H5C4H8O2-I,C6H5CO,C6H5CH2CO,C6H5C2H4CO, HCO,CH3CO, !C2H5CO, !C2H5,C3H7(I ETN),C2H3,C2H5O,C2H5O2,C3H5-A,NC3H7O2,IC3H7O2,CH3, !CH3O, !CH3O2, !H, HCO3, O,C2H3CO,C2H5CO !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! BC6H5C4H6-3+O2=C6H5C4H5+HO2 6.900E+11 0.00 15200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. CC6H5C4H6-1+O2=C6H5C4H5+HO2 7.900E+11 0.00 15200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. DC6H5C4H6-1+O2=C6H5C4H5+HO2 7.900E+11 0.00 15200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. DC6H5C4H6-1=C6H5C2H3+C2H3 2.000E+13 0.0 44200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BC6H5C4H6-3=C6H5C4H5+H 3.000E+13 0.0 51500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. CC6H5C4H6-1=C6H5+C4H6 2.000E+13 0.0 44200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. DC6H5C4H6-1=C6H5C4H5+H 3.000E+13 0.0 43300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. CC6H5C4H6-1=C6H5C4H5+H 3.000E+13 0.0 43300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H5+H=C6H6+C4H5-N 4.800E+13 0.00 5123.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H5+OH=C6H5CHO+C3H5-A 2.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H5+OH=C6H5CH2+C2H3CHO 2.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H5+OH=CH2O+C6H5C3H4 2.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! REACTIONS OF XOC6H5C4H6-Y !XOC6H5C4H6-Y=ALDEHYDE+ALKENYL ORALKENAL+ALKYL !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! BBZE3OJB=C6H5CHCH+CH3CHO 7.940E+14 0.00 19000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BBZE3OJB=C6H5C2H2HCO+CH3 7.940E+14 0.00 19000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BBZE1OJC=C6H5CH2HCO+C2H3 7.940E+14 0.00 19000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BBZE1OJC=C6H5CH2+C2H3CHO 7.940E+14 0.00 19000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BBZE1OJD=C6H5CHO+C3H5-A 7.940E+14 0.00 19000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! REACTIONS OF BZC4H6OOHI-JO ! KETOHYDROPEROXIDEDECOMPOSITION !C6H5C4H6OI-JOOH=>PRODUCTS+OH !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! BBZODQC=>C6H5CO+C2H5CHO+OH 1.000E+16 0.00 39000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZODQB=>C6H5COCH2+CH3CHO+OH 1.000E+16 0.00 39000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZODQA=>C6H5COC2H4+CH2O+OH 1.000E+16 0.00 39000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZOCQD=>C6H5CHO+C2H5CO+OH 1.000E+16 0.00 39000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZOCQB=>C6H5CH2CO+CH3CHO+OH 1.000E+16 0.00 39000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZOCQA=>C6H5CH2COCH2+CH2O+OH 1.000E+16 0.00 39000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZOBQD=>C6H5CHO+CH3COCH2+OH 1.000E+16 0.00 39000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZOBQC=>C6H5CH2HCO+CH3CO+OH 1.000E+16 0.00 39000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZOBQA=>C6H5C2H4CO+CH2O+OH 1.000E+16 0.00 39000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZOAQD=>C6H5CHO+CH2CH2CHO+OH 1.000E+16 0.00 39000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZOAQC=>C6H5CH2HCO+CH2CHO+OH 1.000E+16 0.00 39000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZOAQB=>C6H5C2H4HCO+HCO+OH 1.000E+16 0.00 39000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !********************************************************************************************* !********************************************************************************************* !*************************** DIAROMATICS AND DISUBSTUTED AROMATICS *************************** !********************************************************************************************* !********************************************************************************************* C6H4C2H3+C2H2=A1C2H3AC 5.000E+12 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !************************ ! IND IND FORMATION !************************ C6H5C3H4=IND+H 1.00E13 0.0 3.27E04 !MM FROM 2001LIN/MAU409-432 C6H5CH2+C2H2=IND+H 3.200E+11 0.00 7000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H4C2H3+CH3=IND+H+H 5.000E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. CH3C6H4C2H3+OH=IND+H+H2O 1.260E+13 0.00 2583.0 ! MARINOV 1996 CH3C6H4C2H3+H=IND+H+H2 3.980E+02 3.44 3120.0 ! MARINOV 1996 !************************ ! IND IND REACTIONS !************************ IND+H=INDENYL+H2 4.380E+08 1.77 2999.5 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. IND+O=INDENYL+OH 1.810E+13 0.00 3080.8 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. IND+OH=INDENYL+H2O 6.860E+09 1.18 -446.9 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. IND+HO2=INDENYL+H2O2 1.990E+12 0.00 11658.7 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. IND+O2=INDENYL+HO2 2.000E+13 0.00 25000.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. IND+O2=INDENOXY+OH 1.000E+13 0.00 20712.2 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !********************************** ! INDENYL RADICAL INDENYL REACTIONS !********************************** INDENYL+O=C6H5CHCH+CO 1.000E+14 0.00 0.0 ! MARINOV 1996 INDENYL+HO2=C6H5CHCH+CO+OH 1.000E+13 0.00 0.0 ! MARINOV 1996 INDENYL+C5H5=PHNTHRN+H+H 1.000E+13 0.00 4000.0 ! MARINOV 1996 INDENYL+CO=>A2O 9.500E+03 1.40 26555.9 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. INDENYL+H=IND 1.000E+14 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. INDENYL+O=C6H5CCH2+CO 1.000E+14 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. INDENYL+O=INDENOXY 1.000E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. INDENYL+HO2=INDENOXY+OH 1.500E+13 0.00 0.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !************************************ ! INDENOXY RADICAL INDENOXY REACTIONS !************************************ INDENOXY=C6H5CCH2+CO 2.510E+11 0.00 43900.6 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !///////////////////////////////////BLOC PRESSION 10 ATM//////////////////////////////////////////////// C2H3+O2=CHOCHO+H 7.780E+20 -2.94 5541.0 ! 10 ATM/BOZELLI&DEAN 1993, J. PHYS.CHEM,VOL.97,PP.4427-4441 C2H3+O2=C2H2+HO2 3.250E+19 -2.26 7932.0 ! 10 ATM/BOZELLI&DEAN 1993, J. PHYS.CHEM,VOL.97,PP.4427-4441 C4H5-I+C2H2=C6H6+H 8.250E+24 -3.76 26565.0 ! 10ATM/SENOSIAIN&MILLER, J.PHYS.CHEM.A, 2007, PP. 3740-3747 C4H5-I+C2H2=FULVENE+H 9.738E+26 -3.76 21329.0 ! 10ATM/SENOSIAIN&MILLER, J.PHYS.CHEM.A, 2007, PP. 3740-3747 END