!VERSION: NUIGMech_C5_July2015 !-----------------------------------------------------------------------------! ELEMENTS C H N O AR HE END !-----------------------------------------------------------------------------! SPECIES 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 NC3H7O2H IC3H7O2H NC3H7O2 IC3H7O2 NC3H7O IC3H7O C3H6O1-2 C3H6O1-3 C3KET12 C3KET13 C3H51-2,3OOH C3H52-1,3OOH C3H5O1-2OOH-3 C3H5O1-3OOH-2 C3H6OH1-2 HOC3H6O2 CH3CHCO AC3H5OOH C2H3OOH CC3H4 H2CC FULVENE CC3H6 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 C4H8OOH1-2 C4H8OOH1-3 C4H8OOH1-4 C4H8OOH2-1 C4H8OOH2-3 C4H8OOH2-4 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C4H72-1OOH C4H71-4OOH C4H71-3OOH C4H71-3,4OOH C4H72-3,4OOH C4H71-1,2OOH C4H71-2,4OOH C4H72-1,3OOH C4H71-1,3OOH C4H72-1,4OOH C4H71-1,4OOH C4H72-1,2OOH C4H71-2,3OOH C4H72-2,3OOH C4H72-2,4OOH C4H7O1-3OOH-4 C4H7O1-3OOH-2 C4H7O1-2OOH-4 C4H7O1-4OOH-2 C4H7O1-2OOH-3 C4H7O2-3OOH-1 HO2CH2CHO NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 C2H5COCH3 C2H5COCH2 CH2CH2COCH3 CH3CHCOCH3 C2H3COCH3 CH3CHOOCOCH3 CH2CHOOHCOCH3 NC3H7CHO NC3H7CO C3H6CHO-3 C3H6CHO-2 C3H6CHO-1 C2H5CHCO SC3H5CHO SC3H5CO CH2CH2CHO IC4H10 IC4H9 TC4H9 IC4H8 IC4H7 TC4H9O2 IC4H7OOCH3 IC4H7OOIC4H7 IC3H5OCH2 IC4H7-I1 IC4H8OH-IT IC4H8OH-TI IQJC4H8OH IQC4H8OT TQJC4H8OH TQC4H8OI TQC4H7OHI IC3H4CHO-A QC4H7OHP IQC4H7OHT SC4H7OH-IP C2CY(COC)OH CCY(CCO)COH CCY(CCOC)OH IC3H6OHCHO CH3COCOOH IC3H5COHQ IC3H5Q TQC4H7OHIO2 TQC4H7OHIQ-I TQC4H7OHIQ-P CH2CQCOHQ COHQCYC(COC) QCYC(CCOC)OH TQC4H7OHTO2 HOCOCQ(CH3)2 IQC4H7OHTO2 TC3H6OH IQC4H7OHTQ-P IQC4H8OTQ-I CH2COHCH2OOH CH2C(CH2OOH)2 CO(CH2OOH)2 CHOC(CH3)OHCH2Q CH3COCHO SC4H7OH-I CCYCCC H15DE25DM H15DE25DM-S H15DE25DM-A H15DE25DM-AO H15DE2M-T H15DE25DM-SO IC4H7CHO AC5H10 AC5H9-A2 IC4H7O2 IC4H6OOH-I C*CYCCOC CH2COCH2O2H O(CH2)2CO CCYCCOOC-T1 CCYCCOOC-I2 CHOIC3H6O CCY(C2O)CO CCYCCO-T1 C2CYCOOC-I1 IC3H5OOCH2 B2E3M1OJ B13DE2M AC5H9-D B13DE2MJ AC5H9-C CC5H9-A AC5H9O-C B2E2M1OJ B1E3M3OJ B12DE3M B1E3M3J IC4H9O2 TC4H8O2H-I IC4H8O2H-I IC4H8O2H-T IC4H8O CC4H8O IC4H9O TC4H9O IC4H9O2H TC4H9O2H IC4H7O IC4H8OH IC3H7CHO TC3H6CHO IC3H7CO IC3H6CHO TC4H8OOH-IO2 IC4H8OOH-IO2 IC4H8OOH-TO2 IC4KETII IC4KETIT IC4H7OH IC4H6OH IC3H5CHO IC3H5CO TC3H6OCHO IC3H6CO IC4H7OOH TC3H6OHCHO C3H6OH2-1 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 C2H3OCH2 C6H6 C*CCJC*C 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 C6H101-5 C6H9-A C3H2 C3H2(S) C3H2C H2CCC(S) C3H3O C3H3O2H C2HCHO CH3COCH2O PC3H4OH-2 SC3H4OH SC3H5OH CH3CHCHO AC4H7OOH TQJC3H6OH TQC3H6OI QC3H5OHP TQC3H5OHI CCY(COC)OH IQJC3H6OH IQC3H6OT IQC3H5OHPJ IC2H4OHCHO CHOCH2OOH CY(CCOC)OH CHOCOHCH3 CY(COC)COH TQC3H5OHIO2 TQC3H5OHIQ-I TQC3H5OHIQ-P C2H3COHOOH COHOOHCY(COC) OHCY(COCC)OOH IQC3H5OHPJO2 IQC3H5OTQ-I IQC3H5OHQ-SJ CHOCOHCH2OOH CHOCHO TQC3H5OHTO2 OHCOCOOHCH3 C2H3OO CHCHO NC5H12 C5H11-1 C5H11-2 C5H11-3 C5H10-1 C5H10-2 C5H81-3 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9O1-3 C5H9O2-4 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O-1 C5H11O-2 C5H11O-3 C5H10OOH1-2 C5H10OOH1-3 C5H10OOH1-4 C5H10OOH1-5 C5H10OOH2-1 C5H10OOH2-3 C5H10OOH2-4 C5H10OOH2-5 C5H10OOH3-1 C5H10OOH3-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH1-5O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H10OOH2-5O2 C5H10OOH3-1O2 C5H10OOH3-2O2 C5H91-2,3OOH C5H91-2,4OOH C5H91-2,5OOH C5H91-3,4OOH C5H91-3,5OOH C5H91-4,5OOH C5H92-1,3OOH C5H92-1,4OOH C5H92-1,5OOH C5H92-3,4OOH C5H92-3,5OOH C5H92-4,5OOH C5H93-1,2OOH C5H93-1,4OOH C5H93-1,5OOH C5H93-2,4OOH C5H91-3OOH C5H91-4OOH C5H91-5OOH C5H92-1OOH C5H92-4OOH C5H92-5OOH C5H9O1-2OOH-3 C5H9O1-2OOH-4 C5H9O1-2OOH-5 C5H9O1-3OOH-2 C5H9O1-3OOH-4 C5H9O1-3OOH-5 C5H9O1-4OOH-2 C5H9O1-4OOH-3 C5H9O1-4OOH-5 C5H9O1-5OOH-2 C5H9O1-5OOH-3 C5H9O2-3OOH-1 C5H9O2-3OOH-4 C5H9O2-3OOH-5 C5H9O2-4OOH-1 C5H9O2-4OOH-3 OCH2CHO C5H9O1-2O-5 CH2OCH2CHO C2H4OCHO CH2CH2OCH2CH2CHO C4H7O1-4 NC5KET12 NC5KET13 NC5KET14 NC5KET15 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 CHOC4H8O CHOCH2CH2C2H4O CHOCH2CH2CH2CH2O C3H7COCH2O CH3COC3H6O CH3COCH2CH2CH2O C2H5COC2H4O CH3COCH2C2H4O CHOCH2C3H6O C2H5COCH2CH2O C5H10OH-1 C5H10OH-2 O2C5H10OH-1 O2C5H10OH-2 IC5H12 AC5H11 BC5H11 CC5H11 DC5H11 AC5H10 BC5H10 CC5H10 AC5H9-A2 AC5H9-C AC5H9-D CC5H9-A CC5H9-B AC5H9O-A2 AC5H9O-C CC5H9O-B AC5H11O2H BC5H11O2H CC5H11O2H DC5H11O2H AC5H11O2 BC5H11O2 CC5H11O2 DC5H11O2 AC5H11O BC5H11O CC5H11O DC5H11O AC5H10OOH-A AC5H10OOH-B AC5H10OOH-C AC5H10OOH-D BC5H10OOH-A BC5H10OOH-C BC5H10OOH-D CC5H10OOH-A CC5H10OOH-B CC5H10OOH-D DC5H10OOH-A DC5H10OOH-B DC5H10OOH-C A-AC5H10O A-BC5H10O A-CC5H10O A-DC5H10O B-CC5H10O B-DC5H10O C-DC5H10O AC5H10OOH-AO2 AC5H10OOH-BO2 AC5H10OOH-CO2 AC5H10OOH-DO2 BC5H10OOH-AO2 BC5H10OOH-CO2 BC5H10OOH-DO2 CC5H10OOH-AO2 CC5H10OOH-BO2 CC5H10OOH-DO2 DC5H10OOH-AO2 DC5H10OOH-BO2 DC5H10OOH-CO2 C5H9A-A,BOOH C5H9A-A,COOH C5H9A-A,DOOH C5H9A-B,COOH C5H9A-B,DOOH C5H9A-C,DOOH C5H9B-A,AOOH C5H9B-A,COOH C5H9B-A,DOOH C5H9B-C,DOOH C5H9C-A,AOOH C5H9C-A,BOOH C5H9C-A,DOOH C5H9C-B,DOOH C5H9D-A,AOOH C5H9D-A,BOOH C5H9D-A,COOH C5H9D-B,COOH C5H9A-AOOH C5H9A-COOH C5H9A-DOOH C5H9B-AOOH C5H9B-DOOH C5H9C-AOOH C5H9C-BOOH C5H9OA-AOOH-B C5H9OA-AOOH-C C5H9OA-AOOH-D C5H9OA-BOOH-A C5H9OA-BOOH-C C5H9OA-BOOH-D C5H9OA-COOH-A C5H9OA-COOH-B C5H9OA-COOH-D C5H9OA-DOOH-A C5H9OA-DOOH-B C5H9OA-DOOH-C C5H9OB-COOH-A C5H9OB-COOH-D C5H9OB-DOOH-A C5H9OB-DOOH-C C5H9OC-DOOH-A C5H9OC-DOOH-B C4H7O2-1 AC3H5OCH2 CH3COCH2OCH2CH2 IC5KETAA IC5KETAB IC5KETAC IC5KETAD IC5KETCA IC5KETCB IC5KETCD IC5KETDA IC5KETDB IC5KETDC C2H5CH(CH2O)CHO C3H5O(CH3)CHO C2H4OCH(CH3)CHO CH2OC3H6CHO CH3COCH(CH3)CH2O CH3CO(CH3)C2H3O CH2OCOCH(CH3)CH3 CHOC3H6CH2O CHOCH2(CH3)C2H3O CHOCHOCH(CH3)CH3 AC5H10OH BC5H10OH CC5H10OH AO2C5H10OH BO2C5H10OH CO2C5H10OH IC3H5COCH3 IC3H5COCH2 AC3H4COCH3 NEOC5H12 NEOC5H11 NEOC5H11O2H NEOC5H11O2 NEOC5H11O NEOC5H10OOH NEO-C5H10O NEOC5H10OOH-O2 NEOC5H9Q2 NEOC5KET NEOC5KETOX NEOC5KEJOL IC4H6Q2-II NEOC5H9O-OOH HO2CH2CHO C4H71-3OOH C4H71-4OOH C4H72-1OOH SC3H5OOH END !-------------------------------------------------------------------------------! REACTIONS !REF:2 PARAMETER FIT TO HONG ET AL.PROC. OF THE COMB. INST. 33 (2011) 309 316 H+O2<=>O+OH 1.040E+014 0.000 15286.0 !REF:SUTHERLAND ET AL., 21ST SYMPOSIUM, P. 929 (1986) O+H2<=>H+OH 5.080E+004 2.670 6292.0 !REF:LAM ET AL. SUBMITTED IJCK OH+H2<=>H+H2O 4.380E+013 0.000 6990.0 !REF:SUTHERLAND ET AL., 23RD SYMPOSIUM, P. 51 (1990) !O+H2O<=>OH+OH 2.970E+006 2.020 13400.0 ! 1020 REPLACE, 1020 O+H2O<=>OH+OH 6.70E+07 1.704 14986.8! FIT FROM NGUYEN JPCA 2013 HIGH PRESSURE LIMIT !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) 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/ !REF: LI IJCK 36: 566 575, 2004 !REF:OPTIMISED TO FIT H2 AND CH4 FLAMES DATA H+OH+M<=>H2O+M 3.500E+022 -2.000 0.0 !REF:EFFICIENCIES FROM GRI 3.0 H2/ 0.73/ H2O/ 3.65/ CH4/ 2.00/ C2H6/ 3.00/ AR/ 0.38/ !REF:FERNANDES PCCP 2008 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 !REF: BATES ET AL. PCCP 3 (2001) 2337-2342 LOW/ 6.810E+018 -1.200 0.0/ TROE/ 7.000E-001 1.000E-030 1.000E+030 1.000E+030/ !REF:LPL * 1.5 AK 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 !REF:MICHAEL SUTHERLAND 2000 !H2+O2<=>H+HO2 5.176E+005 2.433 53502.0 H+HO2<=>H2+O2 1.1402E+010 1.0827 553.78!TURANYI !REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) HO2+O<=>OH+O2 3.250E+013 0.000 0.0 !REF:KEYSER, J. PHYS. CHEM. 92:1193 (1988) REDUCED BY 15% !HO2+OH<=>H2O+O2 2.456E+013 0.000 -497.0 !#!HO2+OH<=>H2O+O2 1.93E+20 -2.49 584.2 ! FROM MP Burke, PCI2012 !#!DUP !#!HO2+OH<=>H2O+O2 1.21E+09 1.24 1307.5776 !#!DUP !REF:HIPPLER ET AL. J.CHEM.PHYS 93 1755-1760 (1990) !HO2+HO2<=>H2O2+O2 1.300E+011 0.000 -1630.0 !DUP !REF:REDUCED BY 13% !HO2+HO2<=>H2O2+O2 3.658E+014 0.000 12000.0 !DUP OH+HO2=H2O+O2 7.00E+12 0 -1092.96 ! hong pci 2013 1015C DUP OH+HO2=H2O+O2 4.50E+14 0 10929.6 DUP HO2+HO2=H2O2+O2 1.00E+14 0 11040.8832 !hong pci 2013, kapel 2002 DUP HO2+HO2=H2O2+O2 1.90E+11 0 -1408.9248 DUP !REF:TROE, COMBUST. FLAME, 158:594-601 (2011) !REF:RATE CONSTANT IS FOR N2 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/ !REF:EFFICIENCIES FOR H2 AND CO TAKEN FROM LI ET AL., INT. J. CHEM. KINET. 36:566-575 (2004) H2/ 3.70/ CO/ 2.80/ !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) H2O2+H<=>H2O+OH 2.410E+013 0.000 3970.0 !REF: ELLINGSON J. PHYS. CHEM. (2007) 111, (51), 13554-13566 H2O2+H<=>H2+HO2 2.150E+010 1.000 6000.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) H2O2+O<=>OH+HO2 9.550E+006 2.000 3970.0 !REF: HONG ET AL. J. PHYS. CHEM. A 114 (2010) 5718-5727 H2O2+OH<=>H2O+HO2 1.740E+012 0.000 318.0 DUP H2O2+OH<=>H2O+HO2 7.590E+013 0.000 7269.0 DUP !REF:MEULLER 99 * 0.76 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/ !REF:86TSA/ HAM * 0.44 CO+O2<=>CO2+O 1.119E+012 0.000 47700.0 !REF: JOSHI AND WANG IJCK (2006), 38, (1), 57-73. CO+OH<=>CO2+H 7.015E+004 2.053 -355.7 DUP CO+OH<=>CO2+H 5.757E+012 -0.664 331.8 DUP !REF:YOU ET AL. J. PHYS. CHEM. A 2007, 111, 4031-4042 CO+HO2<=>CO2+OH 1.570E+005 2.180 17940.0 !REF:LI ET AL. IJCK 2007 *1.2 HCO+M<=>H+CO+M 5.700E+011 0.660 14870.0 H2/ 2.00/ H2O/ 6.00/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ !REF:TIMONEN ET AL., JPC, 92:651 (1988) HCO+O2<=>CO+HO2 7.580E+012 0.000 410.0 HCO+H<=>CO+H2 7.340E+013 0.000 0.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) HCO+O<=>CO+OH 3.020E+013 0.000 0.0 HCO+O<=>CO2+H 3.000E+013 0.000 0.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) HCO+OH<=>CO+H2O 3.011E+013 0.000 0.0 !REF:TIMONEN ET AL., JPC, 92:651 (1988) !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) HCO+HO2=>CO2+H+OH 3.000E+013 0.000 0.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) HCO+HCO=>H2+CO+CO 3.000E+012 0.000 0.0 !REF:MULENKO, S.A. REV. ROUM. PHYS. 32, 173 (1987) HCO+CH3<=>CH4+CO 2.650E+013 0.000 0.0 !REF:N. K. SRINIVASAN ET AL.,J. PHYS. CHEM. A 109, 7902-7914 (2005) CH2O+O2<=>HCO+HO2 8.070E+015 0.000 53420.0 !REF: HCO+O2<=>O2CHO 1.200E+011 0.000 -1100.0 !REF:ANALOGY WITH CH3O2+CH2O TSANG/ HAMPSON 1986 CH2O+O2CHO<=>HCO+HO2CHO 1.990E+012 0.000 11660.0 !REF:WKM ESTIMATE OCHO+OH<=>HO2CHO 2.000E+013 0.000 0.0 !REF: H+CO2<=>OCHO 7.500E+013 0.000 29000.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) HCO+HCO<=>CH2O+CO 1.800E+013 0.000 0.0 !REF:OH* KATHROTIA ET AL. COMB & FLAME 2010 H+O+M<=>OH*+M 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 !REF:DEVRIENDT, VAN LOOK, CEURSTERS, AND PEETERS, CHEM PHYS LETT. 261 (1996) 450, C2H+O2 C2H+O2<=>CO2+CH* 2.170E+010 0.000 0.0 !REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) CH*+M<=>CH+M 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 !REF:LASKIN ET AL. IJCK 32 589-614 2000 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/ !REF:V. VASUDEVAN ET AL. IJCK. 37: 98--109 (2005). CH2O+OH<=>HCO+H2O 7.820E+007 1.630 -1055.0 !REF:IRDAM ET AL., IJCK 1993, 25, 285 CH2O+H<=>HCO+H2 5.740E+007 1.900 2740.0 !REF:CURRAN FIT TO NIST DATABASE CH2O+O<=>HCO+OH 6.260E+009 1.150 2260.0 !REF:BAULCH ET AL. !REF:JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA: !REF:34, 3, 757-1397 2005 CH2O+CH3<=>HCO+CH4 3.830E+001 3.360 4312.0 !REF:J. PHYS. CHEM. A 109, 12027-12035, 2005 CH2O+HO2<=>HCO+H2O2 1.880E+004 2.700 11520.0 !REF:PHIL TAYLOR CH3CHO+OH X 1.5 !REF:26TH INTL. COMBUSTION SYMP. P 497--504. CH2O+OH<=>HOCH2O 4.500E+015 -1.100 0.0 !REF:CURRAN ESTIMATE HOCH2O<=>HOCHO+H 1.000E+014 0.000 14900.0 !REF:BLAKE ET AL. J. CHEM. SOC. B: 10, 1923 (1971) HOCHO<=>CO+H2O 2.450E+012 0.000 60470.0 HOCHO<=>CO2+H2 2.950E+009 0.000 48520.0 !REF:CURRAN ESTIMATE OCHO+HO2<=>HOCHO+O2 3.500E+010 0.000 -3275.0 !REF:MARINOV ESTIMATE 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 !REF:MARINOV ESTIMATE HOCHO+H=>H2+CO+OH 6.030E+013 -0.350 2988.0 HOCHO+CH3=>CH4+CO+OH 3.900E-007 5.800 2200.0 !REF: CURRAN ESTIMATE OCHO+H2O2<=>HOCHO+HO2 2.400E+012 0.000 10000.0 !REF:MARINOV ESTIMATE HOCHO+HO2=>H2O2+CO+OH 1.000E+012 0.000 11920.0 !REF:MARINOV ESTIMATE HOCHO+O=>CO+OH+OH 1.770E+018 -1.900 2975.0 !REF:CURRAN ESTIMATE CH2O+OCHO<=>HOCHO+HCO 5.600E+012 0.000 13600.0 !REF:HIPPLER ET AL. PCCP. 3: 3450--2458 (2001). 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/ !REF:WANTUCK, P.J. E AL. J. PHYS. CHEM. 91, 4653 (1987) CH3O+O2<=>CH2O+HO2 4.380E-019 9.500 -5501.0 !REF:FITTSCHEN, C., J. CHIM. PHYS. 95: 2129 (1998). CH2O+CH3O<=>CH3OH+HCO 6.620E+011 0.000 2294.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) CH3+CH3OH<=>CH4+CH3O 1.440E+001 3.100 6935.0 !REF: CH3O+CH3<=>CH2O+CH4 1.200E+013 0.000 0.0 !REF:HOYERMANN ET AL., 18TH SYMPOSIUM CH3O+H<=>CH2O+H2 2.000E+013 0.000 0.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) CH3O+HO2<=>CH2O+H2O2 3.010E+011 0.000 0.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 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/ !REF:GROTHEER, H. H. ET AL., J. PHYS. CHEM. 92: 4028 (1988). CH2OH+O2<=>CH2O+HO2 1.510E+015 -1.000 0.0 DUP CH2OH+O2<=>CH2O+HO2 2.410E+014 0.000 5017.0 DUP !REF:TSANG, JPC REF. DATA, 16:471 (1987) CH2OH+H<=>CH2O+H2 6.000E+012 0.000 0.0 !REF:NORTON, T.S ET AL., IJCK. (1991). CH2OH+HO2<=>CH2O+H2O2 1.200E+013 0.000 0.0 !REF:T. J. HELD ET AL. IJCK. 30: 805--830 (1998) CH2OH+HCO<=>CH2O+CH2O 1.800E+014 0.000 0.0 !REF:NORTON, T.S ET AL., IJCK. (1991). CH2OH+CH3O<=>CH2O+CH3OH 2.400E+013 0.000 0.0 !REF:TSANG, JPC REF. DATA, 16:471 (1987) 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 !REF:CURRAN ESTIMATE 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 !REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !REF:NEGLECTING HCOH CHANNELS AS THEY ARE NOT IMPORTANT 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/ !REF:J. CHEM. PHYS. 134, 094302 (2011) CH3OH+H<=>CH2OH+H2 3.070E+005 2.550 5440.0 CH3OH+H<=>CH3O+H2 1.990E+005 2.560 10300.0 !REF:TSANG, JPC REF. DATA, 16:471 (1987) CH3OH+O<=>CH2OH+OH 3.880E+005 2.500 3080.0 !REF:XU ET AL. PROC 31 2007 159-166 CH3OH+OH<=>CH2OH+H2O 3.080E+004 2.650 -806.7 CH3OH+OH<=>CH3O+H2O 1.500E+002 3.030 -763.0 !REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 CH3OH+O2<=>CH2OH+HO2 2.050E+013 0.000 44900.0 !REF:CURRAN ESTIMATE CH3OH+HO2<=>CH2OH+H2O2 1.080E+004 2.550 10530.0 !REF:TSANG, JPC REF. DATA, 16:471 (1987) CH3OH+CH3<=>CH2OH+CH4 3.190E+001 3.170 7172.0 CH3O+CH3OH<=>CH2OH+CH3OH 3.000E+011 0.000 4074.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) CH3O+CH3O<=>CH3OH+CH2O 6.030E+013 0.000 0.0 !REF:GRI 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/ !REF:BAULCH, D.L.; ET AL.,J. PHYS. CHEM. REF. DATA (2005) CH4+H<=>CH3+H2 6.140E+005 2.500 9587.0 !REF:CURRAN, FIT TO NIST DATABASE CH4+OH<=>CH3+H2O 5.830E+004 2.600 2190.0 !REF:GRI 3.0 CH4+O<=>CH3+OH 1.020E+009 1.500 8600.0 !REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !REF:X1.5 CH4+HO2<=>CH3+H2O2 1.695E+001 3.740 21010.0 !REF:GRI 3.0 CH4+CH2<=>CH3+CH3 2.460E+006 2.000 8270.0 !REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !REF:ONLY INCLUDING TRANS HCOH FOR SIMPLICITY, DO NOT HAVE TO COMBINE THE K'S. !REF:IT'S NOT REALLY SIGNIFICANT ANYWAY 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/ !REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 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/ !REF:INCREASED BY FACTOR OF 2 TO IMPROVE AGREEMENT WITH CH4 FLAMESPEED 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/ !REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 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/ CH3+OH<=>CH2+H2O 4.293E+004 2.568 3997.8 !REF:MARINOV 1996 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 !REF: JASPER/ KLIPPENSTEIN PROC COMBUST INST 32 (2009) 279 286 CH3+HO2<=>CH3O+OH 1.000E+012 0.269 -687.5 CH3+HO2<=>CH4+O2 1.160E+005 2.230 -3022.0 !REF:HARDING AND KLIPPENSTEIN 2B04, 30TH SYMP 2004. CH3+O<=>CH2O+H 5.540E+013 0.050 -136.0 !REF:N. K. SRINIVASAN ET AL.,J. PHYS. CHEM. A 109, 7902-7914 (2005) CH3+O2<=>CH3O+O 7.546E+012 0.000 28320.0 !REF: PERSONAL COMMUNICATION, STEVE KLIPPENSTEIN CH3+O2<=>CH2O+OH 2.641E+000 3.283 8105.0 !REF:R.X. FERNANDES ET AL.,J PHYS. CHEM. A, (2006) 110:4442-4449. 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/ !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) CH3O2+CH2O<=>CH3O2H+HCO 1.990E+012 0.000 11660.0 !REF:NEW FIT FROM HJC !REF:X1.5 CH4+CH3O2<=>CH3+CH3O2H 9.600E-001 3.770 17810.0 !REF:TSANG, JPC REF. DATA, 16:471 (1987) CH3OH+CH3O2<=>CH2OH+CH3O2H 1.810E+012 0.000 13710.0 !REF:KEIFFER, M. ET AL.,J. CHEM. SOC. FARADAY TRANS. 2: 84, 505 (1988) CH3O2+CH3<=>CH3O+CH3O 5.080E+012 0.000 -1411.0 !REF: LIGHTFOOT,P.D. ETAL., ATMOS. ENVIRON. PART A: 26, 1805-1961 (1992) CH3O2+HO2<=>CH3O2H+O2 2.470E+011 0.000 -1570.0 !REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. 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 !REF:GRI 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 !REF:LASKIN ET AL. IJCK 32 589-614 2000 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/ !REF:GRI 3.0 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+OH<=>CH+H2O 1.130E+007 2.000 3000.0 CH+O2<=>HCO+O 3.300E+013 0.000 0.0 !REF:GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) C+OH<=>CO+H 5.000E+013 0.000 0.0 C+O2<=>CO+O 5.000E+013 0.000 0.0 !REF: GRI CH+H<=>C+H2 1.100E+014 0.000 0.0 !REF:MESSING ET AL.,J. CHEM. PHYS. 74, 3874 (1981) CH+O<=>CO+H 5.700E+013 0.000 0.0 !REF:GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) CH+OH<=>HCO+H 3.000E+013 0.000 0.0 CH2+H<=>CH+H2 3.000E+013 0.000 0.0 !REF:MAYER, S. W. ET AL., ELEVENTH INTERNATIONAL SYMPOSIUM ON COMBUSTION !REF:BERGEAT ET AL., CHEM. PHYS. LETT. 480, 21 (2009) CH+H2O<=>H+CH2O 1.774E+016 -1.220 23.8 !REF:SMITH ET AL., GRI MECH VERSION 2.11 !REF:1/ 2 OF BERMAN, FLEMING, HARVEY AND LIN, 19TH SYMP. COMB. P. 73, 1982 CH+CO2<=>HCO+CO 1.700E+012 0.000 685.0 !REF:WANG ET AL., JPC A 107:11414 (2003) 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/ !REF:GRI 3.0 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 !REF: *MIYOSHI,A. ET AL., CHEM. PHYS. LETT. 204, 241-247 (1993) C2H6+O<=>C2H5+OH 3.550E+006 2.400 5830.0 !REF:CURRAN, FIT TO NIST DATABASE C2H6+OH<=>C2H5+H2O 1.480E+007 1.900 950.0 !REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) C2H6+O2<=>C2H5+HO2 6.030E+013 0.000 51870.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) C2H6+CH3<=>C2H5+CH4 5.550E-004 4.720 3231.0 !REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. C2H6+HO2<=>C2H5+H2O2 3.460E+001 3.610 16920.0 !REF:CARSTENSEN AND DEAN PROC COMBUST INST 30 (2005) 995 1003 C2H6+CH3O2<=>C2H5+CH3O2H 1.940E+001 3.640 17100.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) C2H6+CH3O<=>C2H5+CH3OH 2.410E+011 0.000 7090.0 C2H6+CH<=>C2H5+CH2 1.100E+014 0.000 -260.0 !REF:MILLER, J.A. AND BOWMAN, C.T., !REF:MECHANISM AND MODELING OF NITROGEN CHEMISTRY IN COMBUSTION, WSS/ CI, AUTUMN 1988 CH2(S)+C2H6<=>CH3+C2H5 1.200E+014 0.000 0.0 !REF:MILLER KLIPPENSTEIN PCCP 2004, 6, 1192-1202 !REF:HP AND LP LIMIT*0.7 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/ !REF: H2+CH3O2<=>H+CH3O2H 1.500E+014 0.000 26030.0 H2+C2H5O2<=>H+C2H5O2H 1.500E+014 0.000 26030.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) C2H4+C2H4<=>C2H5+C2H3 4.820E+014 0.000 71530.0 !REF:ZHU, R.S. ET AL.,J. CHEM. PHYS. 120:6566:6573 (2004) CH3+C2H5<=>CH4+C2H4 1.180E+004 2.450 -2921.0 !REF:STEWART ET AL C&F 1989 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/ !REF:CURRAN: FIT TO PRATT/ WOOD 84 AND PRATT/ VELDMAN 76 C2H5+H<=>C2H4+H2 2.000E+012 0.000 0.0 !REF:GRI 3.0 C2H5+O<=>CH3CHO+H 1.100E+014 0.000 0.0 !REF:CURRAN. BASED ON CH3+HO2<=>PRODUCTS C2H5+HO2<=>C2H5O+OH 1.100E+013 0.000 0.0 !REF:CURRAN. BASED ON CH3+HO2<=>PRODUCTS CH3O2+C2H5<=>CH3O+C2H5O 8.000E+012 0.000 -1000.0 !REF: HARTMANN ET AL. 1990 C2H5O+O2<=>CH3CHO+HO2 4.280E+010 0.000 1097.0 !REF: CURRAN ESTIMATE CH3+CH2O<=>C2H5O 3.000E+011 0.000 6336.0 !REF:HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 CH3CHO+H<=>C2H5O 4.610E+007 1.710 7090.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) C2H5O2+CH2O<=>C2H5O2H+HCO 1.990E+012 0.000 11660.0 !REF:BASED ON CH4+CH3O2 CH4+C2H5O2<=>CH3+C2H5O2H 1.810E+011 0.000 18480.0 !REF:TSANG, JPC REF. DATA, 16:471 (1987) CH3OH+C2H5O2<=>CH2OH+C2H5O2H 1.810E+012 0.000 13710.0 C2H5O2+HO2<=>C2H5O2H+O2 1.750E+010 0.000 -3275.0 !REF:CARSTENSEN AND DEAN PROC COMBUST INST 30 (2005) 995 1003 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/ !REF:LIFSHITZ ET AL. 1983 C2H4O1-2<=>CH3+HCO 3.630E+013 0.000 57200.0 !REF:CURRAN, FIT TO NIST DATABASE C2H4O1-2<=>CH3CHO 7.407E+012 0.000 53800.0 !REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) 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 !REF:ANALOGY WITH ETHENE 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 !REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) 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 !REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL 114, NO. 2, 2010 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/ !REF:HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 CH3CHO+H<=>CH3CO+H2 1.310E+005 2.580 1220.0 CH3CHO+H<=>CH2CHO+H2 2.720E+003 3.100 5210.0 !REF:CURRAN, FIT TO NIST DATABASE CH3CHO+O<=>CH3CO+OH 5.940E+012 0.000 1868.0 !REF:JUAN LI'S PHD THESIS CH3CHO+OH<=>CH3CO+H2O 3.370E+012 0.000 -619.0 !REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) CH3CHO+O2<=>CH3CO+HO2 3.010E+013 0.000 39150.0 !REF: GUPTE ET AL.,PROC COMBUST INST 31 (2007) 167 174 CH3CHO+CH3<=>CH3CO+CH4 7.080E-004 4.580 1966.0 !REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) CH3CHO+HO2<=>CH3CO+H2O2 3.010E+012 0.000 11920.0 !REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) CH3O2+CH3CHO<=>CH3O2H+CH3CO 3.010E+012 0.000 11920.0 CH3CHO+CH3CO3<=>CH3CO+CH3CO3H 3.010E+012 0.000 11920.0 !REF:TAYLOR ET AL. 1996 CH3CHO+OH<=>CH3+HOCHO 3.000E+015 -1.076 0.0 CH3CHO+OH<=>CH2CHO+H2O 1.720E+005 2.400 815.0 !REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 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/ !REF: 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 !REF: 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 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !REF:ANALOGY TO CH3O2+CH2O CH2O+CH3CO3<=>HCO+CH3CO3H 1.990E+012 0.000 11660.0 !REF: ANALOGY TO C2H6+HO2 C2H6+CH3CO3<=>C2H5+CH3CO3H 1.700E+013 0.000 20460.0 !REF:SAHETCHIAN ET AL. 1992 CH3CO3H<=>CH3CO2+OH 5.010E+014 0.000 40150.0 !REF:ANALOGY TO CH3CO<=>CH3+CO CH3CO2+M<=>CH3+CO2+M 4.400E+015 0.000 10500.0 !REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 CH2CHO(+M)<=>CH2CO+H(+M) 1.430E+015 -0.150 45600.0 !REF:LPL TIMES 2 LOW/ 6.000E+029 -3.800 43423.9/ TROE/ 9.850E-001 3.930E+002 9.800E+009 5.000E+009/ !REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 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/ !REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 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/ !REF:LASKIN ET AL. IJCK 32 589-614 2000 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/ !REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 !REF:DEFINED IN THE REVERSE FROM SJK, P DEPENDENCE FROM CHEMDIS !REF:IMPORTANT FOR ACETONE FLAME SPEEDS 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/ !REF:WKM (SEE COMMENTS AT BEGINNING OF FILE 15/ 09/ 2011 CH2CO+H<=>HCCO+H2 1.401E+015 -0.171 8783.2 CH2CO+H<=>CH3+CO 7.704E+013 -0.171 4183.2 !REF:CURRAN ESTIMATE CH2CO+O<=>CH2+CO2 1.750E+012 0.000 1350.0 !REF: CH2CO+O<=>HCCO+OH 1.000E+013 0.000 8000.0 CH2CO+OH<=>HCCO+H2O 1.000E+013 0.000 2000.0 !REF:BROWN ET AL. CHEM. PHYS. LETT. 1989, 161, 491. CH2CO+OH<=>CH2OH+CO 2.000E+012 0.000 -1010.0 !REF:WKM CALCULATION, CHEMICALLY ACTIVATED, APPEARS PRESSURE INDEPENDANT 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 !REF:GRI HCCO+H<=>CH2(S)+CO 1.000E+014 0.000 0.0 !REF:KLIPPENSTEIN 2002 HCCO+O2=>OH+CO+CO 1.910E+011 -0.020 1020.0 HCCO+O2=>CO2+CO+H 4.780E+012 -0.142 1150.0 !REF:FULLE, D.; HIPPLER, H.; STRIEBEL, F. !REF:J. CHEM. PHYS. 108: 6709-6716 1998 CH+CO+M<=>HCCO+M 7.570E+022 -1.900 0.0 !REF:REG 2.11 CH+CH2O<=>H+CH2CO 9.460E+013 0.000 -515.0 CH+HCCO<=>CO+C2H2 5.000E+013 0.000 0.0 !REF:GRI 3.0 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/ !REF:GRI 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/ !REF:KNYAZEV,V.D. ET AL.,J. PHYS. CHEM. 100, 11346-1135 (1996) C2H4+H<=>C2H3+H2 5.070E+007 1.930 12950.0 !REF:BAULCH ET AL. !REF:JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA: !REF:34, 3, 757-1397 2005 !REF:MAKING BRANCHING RATIO 55:45 C2H4+O<=>CH3+HCO 7.453E+006 1.880 183.0 C2H4+O<=>CH2CHO+H 6.098E+006 1.880 183.0 !REF:J. PHYS. CHEM 109 2005 7489-7499 (PEETERS) !REF: FROM STANFORD C2H4+OH<=>C2H3+H2O 2.230E+004 2.745 2215.5 !REF:SJK, J PHYS CHEM 110 2006 6960-6970 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/ !REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA 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 !REF:ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, !REF:EXCEPT FOR SC2H4OH CHANNEL KEPT WKM CALCULATION 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 !REF:DA SILVA BOZZELLI CHEMICAL PHYSICS LETTERS 483 (2009) 25-29 C2H3OH+HO2<=>CH3CHO+HO2 1.490E+005 1.670 6810.0 !REF:JU-XIANG SHAO THEOR CHEM ACC (2011) 128:341-348 !REF:CHANGED PRODUCTS FROM CH3+HCO 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/ !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !REF:WKM 19/ 04/ 2010 !REF:TAKEN FROM SAN DIEGO MECH !REF: MARINOV, 1995 !REF:CHECK EFFECT!!!!! C2H4+O2<=>C2H3+HO2 4.220E+013 0.000 57623.1 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) C2H4+CH3O<=>C2H3+CH3OH 1.200E+011 0.000 6750.0 !REF:WKM 22/ 04/ 2010 !REF:FROM BILL PITZ'S SUGGESTION C2H4+CH3O2<=>C2H3+CH3O2H 8.590E+000 3.754 27132.0 !REF:WKM 22/ 04/ 2010 !REF:FROM BILL PITZ'S SUGGESTION C2H4+C2H5O2<=>C2H3+C2H5O2H 8.590E+000 3.754 27132.0 !REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) C2H4+CH3CO3<=>C2H3+CH3CO3H 1.130E+013 0.000 30430.0 !REF:PITZ ESTIMATE C2H4+CH3O2<=>C2H4O1-2+CH3O 2.820E+012 0.000 17110.0 C2H4+C2H5O2<=>C2H4O1-2+C2H5O 2.820E+012 0.000 17110.0 !REF:BAULCH AND COBOS REDUCED BY A FACTOR OF 4 C2H4+HO2<=>C2H4O1-2+OH 5.575E+011 0.000 17190.0 !REF:BUTLER, FLEMING, GOSS, LIN, ACS SYMP. SER. 134 (1980). CH+CH4<=>C2H4+H 6.000E+013 0.000 0.0 !REF:MARINOV ESTIMATE. CH2(S)+CH3<=>C2H4+H 2.000E+013 0.000 0.0 !REF:MILLER KLIPPENSTEIN PCCP 2004, 6, 1192-1202 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/ !REF:N.M MARINOV ET AL., COMBUST. FLAME 114 (1998) 192-213 !REF:ADOPTING KLIPPENSTEIN'S PRODUCTS FOR ONE OF THE CHANNELS, !REF:TO COMBAT OVER-PRODUCTION OF C2H2 IN ETHYLENE JSR !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 !Goldsmith vinyl+O2 C2H3+O2=C2H3OO 4.07E+27 -4.67 5222 ! PLOG/1.000E-02 1.55E+24 -5.45 9662.0/ PLOG/1.000E-01 3.48E+56 -15.01 19160.0/ PLOG/3.160E-01 1.25E+64 -16.97 21290.0/ PLOG/1.000E+00 3.34E+61 -15.79 20150.0/ PLOG/3.160E+00 7.34E+53 -13.11 17300.0/ PLOG/1.000E+01 4.16E+48 -11.21 16000.0/ PLOG/3.160E+01 2.33E+43 -9.38 14810.0/ PLOG/1.000E+02 3.41E+39 -8.04 14360.0/ DUP C2H3+O2=C2H3OO 4.07E+27 -4.67 5222 PLOG/1.000E-02 1.78E-09 4.15 -4707.0/ PLOG/1.000E-01 2.36E+22 -4.52 2839.0/ PLOG/3.160E-01 2.00E+26 -5.43 2725.0/ PLOG/1.000E+00 6.13E+28 -5.89 3154.0/ PLOG/3.160E+00 2.14E+29 -5.8 3520.0/ PLOG/1.000E+01 3.48E+28 -5.37 3636.0/ PLOG/3.160E+01 3.32E+27 -4.95 3610.0/ PLOG/1.000E+02 1.03E+27 -4.72 3680.0/ DUP C2H3+O2=CHCHO+OH 2.84E+14 -0.8 7232 PLOG/1.000E-02 3.91E+11 -0.11 2131.0/ PLOG/1.000E-01 1.13E+09 0.55 46.0/ PLOG/3.160E-01 8.46E+08 0.56 0.7/ PLOG/1.000E+00 2.75E+14 -1.83 4.6/ PLOG/3.160E+00 2.58E+20 -2.84 7530.0/ PLOG/1.000E+01 9.18E+14 -2.26 -0.4/ PLOG/3.160E+01 6.11E+25 -4.21 13050.0/ PLOG/1.000E+02 1.65E+30 -5.35 18430.0/ DUP C2H3+O2=CHCHO+OH 2.84E+14 -0.8 7232 PLOG/1.000E-02 9.91E+11 -0.66 -0.6/ PLOG/1.000E-01 6.94E+14 -1.16 4542.0/ PLOG/3.160E-01 2.79E+13 -0.72 3479.0/ PLOG/1.000E+00 4.99E+11 -0.14 1995.0/ PLOG/3.160E+00 2.35E+10 0.23 1573.0/ PLOG/1.000E+01 1.70E+14 -0.82 4450.0/ PLOG/3.160E+01 1.42E+11 0.05 3774.0/ PLOG/1.000E+02 3.17E+11 -0.02 5338.0/ DUP !C2H3+O2=CH2CHO+O 1.60E+12 0.15 4205 !PLOG/1.000E-02 7.16E+20 -2.67 6742.0/ !PLOG/1.000E-01 7.02E+20 -2.67 6713.0/ !PLOG/3.160E-01 8.97E+20 -2.7 6724.0/ !PLOG/1.000E+00 6.45E+20 -2.65 6489.0/ !PLOG/3.160E+00 4.09E+20 -2.53 6406.0/ !PLOG/1.000E+01 1.60E+23 -3.22 8697.0/ !PLOG/3.160E+01 2.85E+25 -3.77 11530.0/ !PLOG/1.000E+02 9.28E+25 -3.8 13910.0/ !DUP !C2H3+O2=CH2CHO+O 1.60E+12 0.15 4205 !PLOG/1.000E-02 1.24E+10 0.62 -277.6/ !PLOG/1.000E-01 1.29E+10 0.62 -247.7/ !PLOG/3.160E-01 1.51E+10 0.6 -162.5/ !PLOG/1.000E+00 1.84E+10 0.58 38.4/ !PLOG/3.160E+00 8.86E+09 0.67 248.0/ !PLOG/1.000E+01 6.67E+09 0.72 778.1/ !PLOG/3.160E+01 1.43E+09 0.92 1219.0/ !PLOG/1.000E+02 7.14E+07 1.28 1401.0/ !DUP C2H3+O2=CH2CHO+O 1.76E+12 0.15 4205 PLOG/1.000E-02 7.88E+20 -2.67 6742.0/ PLOG/1.000E-01 7.72E+20 -2.67 6713.0/ PLOG/3.160E-01 9.87E+20 -2.7 6724.0/ PLOG/1.000E+00 7.10E+20 -2.65 6489.0/ PLOG/3.160E+00 4.50E+20 -2.53 6406.0/ PLOG/1.000E+01 1.76E+23 -3.22 8697.0/ PLOG/3.160E+01 3.14E+25 -3.77 11530.0/ PLOG/1.000E+02 1.02E+26 -3.8 13910.0/ DUP C2H3+O2=CH2CHO+O 1.76E+12 0.15 4205 PLOG/1.000E-02 1.36E+10 0.62 -277.6/ PLOG/1.000E-01 1.42E+10 0.62 -247.7/ PLOG/3.160E-01 1.66E+10 0.6 -162.5/ PLOG/1.000E+00 2.02E+10 0.58 38.4/ PLOG/3.160E+00 9.75E+09 0.67 248.0/ PLOG/1.000E+01 7.34E+09 0.72 778.1/ PLOG/3.160E+01 1.57E+09 0.92 1219.0/ PLOG/1.000E+02 7.85E+07 1.28 1401.0/ DUP C2H3+O2=C2H2+HO2 6.49E+06 1.5 5218 PLOG/1.000E-02 1.08E+07 1.28 3322.0/ PLOG/1.000E-01 7.75E+06 1.33 3216.0/ PLOG/3.160E-01 1.21E+07 1.27 3311.0/ PLOG/1.000E+00 2.15E+07 1.19 3367.0/ PLOG/3.160E+00 1.13E+08 1 3695.0/ PLOG/1.000E+01 1.31E+11 0.12 5872.0/ PLOG/3.160E+01 1.19E+09 0.82 5617.0/ PLOG/1.000E+02 1.06E+17 -1.45 12230.0/ DUP C2H3+O2=C2H2+HO2 6.49E+06 1.5 5218 PLOG/1.000E-02 4.76E+01 2.75 -796.4/ PLOG/1.000E-01 5.16E+01 2.73 -768.3/ PLOG/3.160E-01 5.55E+01 2.73 -658.5/ PLOG/1.000E+00 4.60E+01 2.76 -492.8/ PLOG/3.160E+00 3.75E+00 3.07 -601.0/ PLOG/1.000E+01 5.48E+00 3.07 85.7/ PLOG/3.160E+01 4.47E+08 0 955.0/ PLOG/1.000E+02 2.02E+01 2.94 1847.0/ DUP C2H3+O2=CHOCHO+H 3.08E+12 -0.26 3277 PLOG/1.000E-02 4.79E+14 -1.03 912.0/ PLOG/1.000E-01 5.03E+14 -1.04 922.5/ PLOG/3.160E-01 6.43E+14 -1.07 982.9/ PLOG/1.000E+00 3.73E+15 -1.29 1441.0/ PLOG/3.160E+00 2.44E+18 -2.13 3234.0/ PLOG/1.000E+01 1.30E+15 -1.09 2393.0/ PLOG/3.160E+01 3.57E+33 -6.5 14910.0/ PLOG/1.000E+02 3.28E+31 -5.76 16250.0/ DUP C2H3+O2=CHOCHO+H 3.08E+12 -0.26 3277 PLOG/1.000E-02 2.80E-04 4.04 -7019.0/ PLOG/1.000E-01 3.45E-04 4.01 -6978.0/ PLOG/3.160E-01 9.73E-04 3.89 -6768.0/ PLOG/1.000E+00 4.98E-01 3.15 -5496.0/ PLOG/3.160E+00 1.34E+05 1.67 -2931.0/ PLOG/1.000E+01 4.50E+15 -3.08 -4836.0/ PLOG/3.160E+01 3.84E+10 0.22 941.3/ PLOG/1.000E+02 2.75E+08 0.83 857.6/ DUP C2H3+O2=CH2CO+OH 1.17E+03 2.43 7074 PLOG/1.000E-02 8.66E+02 2.41 6061.0/ PLOG/1.000E-01 8.91E+02 2.41 6078.0/ PLOG/3.160E-01 9.43E+02 2.4 6112.0/ PLOG/1.000E+00 1.06E+03 2.39 6180.0/ PLOG/3.160E+00 1.09E+03 2.38 6179.0/ PLOG/1.000E+01 1.39E+03 2.36 6074.0/ PLOG/3.160E+01 2.49E+06 1.42 8480.0/ PLOG/1.000E+02 1.66E+10 0.36 12010.0/ DUP C2H3+O2=CH2CO+OH 1.17E+03 2.43 7074 PLOG/1.000E-02 1.82E-01 3.12 1331.0/ PLOG/1.000E-01 2.07E-01 3.11 1383.0/ PLOG/3.160E-01 2.71E-01 3.08 1496.0/ PLOG/1.000E+00 5.26E-01 3.01 1777.0/ PLOG/3.160E+00 1.37E+00 2.9 2225.0/ PLOG/1.000E+01 4.19E-01 2.93 2052.0/ PLOG/3.160E+01 1.19E-04 4.21 2043.0/ PLOG/1.000E+02 1.30E-03 3.97 3414.0/ DUP !C2H3+O2=CH2O+HCO 1.29E+16 -1.13 3791 !PLOG/1.000E-02 2.77E+36 -7.6 12640.0/ !PLOG/1.000E-01 2.70E+36 -7.6 12610.0/ !PLOG/3.160E-01 2.17E+36 -7.57 12490.0/ !PLOG/1.000E+00 3.03E+35 -7.32 11820.0/ !PLOG/3.160E+00 1.59E+36 -7.47 12460.0/ !PLOG/1.000E+01 5.76E+35 -7.2 13430.0/ !PLOG/3.160E+01 3.54E+20 -2.57 5578.0/ !PLOG/1.000E+02 3.03E+33 -6.28 16000.0/ !DUP !C2H3+O2=CH2O+HCO 1.29E+16 -1.13 3791 !PLOG/1.000E-02 5.04E+15 -1.28 515.3/ !PLOG/1.000E-01 5.10E+15 -1.28 513.0/ !PLOG/3.160E-01 5.34E+15 -1.29 520.6/ !PLOG/1.000E+00 6.75E+15 -1.31 645.7/ !PLOG/3.160E+00 1.05E+16 -1.36 1066.0/ !PLOG/1.000E+01 2.84E+15 -1.18 1429.0/ !PLOG/3.160E+01 1.14E+69 -19.23 14760.0/ !PLOG/1.000E+02 4.68E+10 0.19 830.6/ !DUP ! !C2H3+O2=CH2O+H+CO 1.29E+16 -1.13 3791 !PLOG/1.000E-02 6.47E+36 -7.6 12640.0/ !PLOG/1.000E-01 6.29E+36 -7.6 12610.0/ !PLOG/3.160E-01 5.05E+36 -7.57 12490.0/ !PLOG/1.000E+00 7.07E+35 -7.32 11820.0/ !PLOG/3.160E+00 3.72E+36 -7.47 12460.0/ !PLOG/1.000E+01 1.34E+36 -7.2 13430.0/ !PLOG/3.160E+01 8.26E+20 -2.57 5578.0/ !PLOG/1.000E+02 7.07E+33 -6.28 16000.0/ !DUP !C2H3+O2=CH2O+H+CO 1.29E+16 -1.13 3791 !PLOG/1.000E-02 1.18E+16 -1.28 515.3/ !PLOG/1.000E-01 1.19E+16 -1.28 513.0/ !PLOG/3.160E-01 1.25E+16 -1.29 520.6/ !PLOG/1.000E+00 1.58E+16 -1.31 645.7/ !PLOG/3.160E+00 2.44E+16 -1.36 1066.0/ !PLOG/1.000E+01 6.64E+15 -1.18 1429.0/ !PLOG/3.160E+01 2.66E+69 -19.23 14760.0/ !PLOG/1.000E+02 1.09E+11 0.19 830.6/ !DUP C2H3+O2=CH2O+HCO 1.16E+16 -1.13 3791 PLOG/1.000E-02 2.49E+36 -7.6 12640.0/ PLOG/1.000E-01 2.43E+36 -7.6 12610.0/ PLOG/3.160E-01 1.95E+36 -7.57 12490.0/ PLOG/1.000E+00 2.73E+35 -7.32 11820.0/ PLOG/3.160E+00 1.43E+36 -7.47 12460.0/ PLOG/1.000E+01 5.18E+35 -7.2 13430.0/ PLOG/3.160E+01 3.19E+20 -2.57 5578.0/ PLOG/1.000E+02 2.73E+33 -6.28 16000.0/ DUP C2H3+O2=CH2O+HCO 1.16E+16 -1.13 3791 PLOG/1.000E-02 4.54E+15 -1.28 515.3/ PLOG/1.000E-01 4.59E+15 -1.28 513.0/ PLOG/3.160E-01 4.81E+15 -1.29 520.6/ PLOG/1.000E+00 6.08E+15 -1.31 645.7/ PLOG/3.160E+00 9.45E+15 -1.36 1066.0/ PLOG/1.000E+01 2.56E+15 -1.18 1429.0/ PLOG/3.160E+01 1.03E+69 -19.23 14760.0/ PLOG/1.000E+02 4.21E+10 0.19 830.6/ DUP C2H3+O2=CH2O+H+CO 1.16E+16 -1.13 3791 PLOG/1.000E-02 5.82E+36 -7.6 12640.0/ PLOG/1.000E-01 5.66E+36 -7.6 12610.0/ PLOG/3.160E-01 4.55E+36 -7.57 12490.0/ PLOG/1.000E+00 6.36E+35 -7.32 11820.0/ PLOG/3.160E+00 3.35E+36 -7.47 12460.0/ PLOG/1.000E+01 1.21E+36 -7.2 13430.0/ PLOG/3.160E+01 7.43E+20 -2.57 5578.0/ PLOG/1.000E+02 6.36E+33 -6.28 16000.0/ DUP C2H3+O2=CH2O+H+CO 1.16E+16 -1.13 3791 PLOG/1.000E-02 1.06E+16 -1.28 515.3/ PLOG/1.000E-01 1.07E+16 -1.28 513.0/ PLOG/3.160E-01 1.13E+16 -1.29 520.6/ PLOG/1.000E+00 1.42E+16 -1.31 645.7/ PLOG/3.160E+00 2.20E+16 -1.36 1066.0/ PLOG/1.000E+01 5.98E+15 -1.18 1429.0/ PLOG/3.160E+01 2.39E+69 -19.23 14760.0/ PLOG/1.000E+02 9.81E+10 0.19 830.6/ DUP C2H3+O2=CO+CH3O 3.09E+13 -0.89 3682 PLOG/1.000E-02 8.19E+18 -2.66 3201.0/ PLOG/1.000E-01 4.06E+14 -1.32 885.8/ PLOG/3.160E-01 4.34E+14 -1.33 900.6/ PLOG/1.000E+00 1.03E+11 -0.33 -747.8/ PLOG/3.160E+00 1.89E+12 -3 -8995.0/ PLOG/1.000E+01 1.93E+24 -5.63 1.8/ PLOG/3.160E+01 1.10E+18 -2.22 5178.0/ PLOG/1.000E+02 5.79E+32 -6.45 16810.0/ DUP C2H3+O2=CO+CH3O 3.09E+13 -0.89 3682 PLOG/1.000E-02 1.29E+09 0.18 -1717.0/ PLOG/1.000E-01 5.99E+11 -2.93 -9564.0/ PLOG/3.160E-01 2.91E+11 -2.93 -10120.0/ PLOG/1.000E+00 5.77E+21 -3.54 4772.0/ PLOG/3.160E+00 4.99E+15 -1.62 1849.0/ PLOG/1.000E+01 9.33E+16 -1.96 3324.0/ PLOG/3.160E+01 1.02E+72 -20.69 15860.0/ PLOG/1.000E+02 1.10E+09 0.31 1024.0/ DUP C2H3+O2=CO2+CH3 6.16E+13 -1.05 3743 PLOG/1.000E-02 2.37E+35 -7.76 12630.0/ PLOG/1.000E-01 1.73E+35 -7.72 12520.0/ PLOG/3.160E-01 4.47E+34 -7.55 12140.0/ PLOG/1.000E+00 7.25E+31 -6.7 10440.0/ PLOG/3.160E+00 3.63E+35 -7.75 12830.0/ PLOG/1.000E+01 2.09E+35 -7.53 14050.0/ PLOG/3.160E+01 3.84E+18 -2.44 5408.0/ PLOG/1.000E+02 1.21E+32 -6.32 16190.0/ DUP C2H3+O2=CO2+CH3 6.16E+13 -1.05 3743 PLOG/1.000E-02 6.27E+13 -1.16 406.3/ PLOG/1.000E-01 6.24E+13 -1.16 401.4/ PLOG/3.160E-01 6.12E+13 -1.16 397.0/ PLOG/1.000E+00 5.32E+13 -1.14 446.7/ PLOG/3.160E+00 1.45E+14 -1.26 987.7/ PLOG/1.000E+01 5.02E+13 -1.11 1409.0/ PLOG/3.160E+01 1.40E+70 -20.11 15430.0/ PLOG/1.000E+02 9.21E+08 0.25 855.3/ DUP C2H3OO=CHCHO+OH 5.89E+36 -7.1 51440 PLOG/1.000E-02 3.64E+49 -12.13 67420.0/ PLOG/1.000E-01 1.44E+36 -9.92 41220.0/ PLOG/3.160E-01 4.18E+40 -10.53 43670.0/ PLOG/1.000E+00 3.79E+46 -10.72 51900.0/ PLOG/3.160E+00 1.60E+49 -11.24 54150.0/ PLOG/1.000E+01 2.38E+51 -11.64 56980.0/ PLOG/3.160E+01 2.00E+54 -12.22 61840.0/ PLOG/1.000E+02 9.54E+195 -52.27 163500.0/ DUP C2H3OO=CHCHO+OH 5.89E+36 -7.1 51440 PLOG/1.000E-02 1.17E+56 -14.81 60700.0/ PLOG/1.000E-01 2.32E+40 -9.39 50420.0/ PLOG/3.160E-01 1.61E+43 -9.99 50290.0/ PLOG/1.000E+00 2.33E+124 -36.77 70100.0/ PLOG/3.160E+00 1.88E+103 -29.49 65410.0/ PLOG/1.000E+01 5.96E+86 -23.81 62170.0/ PLOG/3.160E+01 1.51E+57 -13.94 55390.0/ PLOG/1.000E+02 1.79E+34 -6.4 50000.0/ DUP C2H3OO=CH2CHO+O 1.22E+29 -4.71 42340 PLOG/1.000E-02 2.70E+180 -48.19 169300.0/ PLOG/1.000E-01 3.90E+38 -8.69 42770.0/ PLOG/3.160E-01 4.57E+47 -11.21 47050.0/ PLOG/1.000E+00 7.62E+81 -21.28 65080.0/ PLOG/3.160E+00 1.86E+68 -16.83 60680.0/ PLOG/1.000E+01 2.02E+55 -12.69 55840.0/ PLOG/3.160E+01 1.11E+53 -11.79 56690.0/ PLOG/1.000E+02 4.30E+48 -10.31 56090.0/ DUP C2H3OO=CH2CHO+O 1.22E+29 -4.71 42340 PLOG/1.000E-02 1.47E+30 -6.64 41110.0/ PLOG/1.000E-01 9.65E-12 5.96 22890.0/ PLOG/3.160E-01 3.95E+22 -3.71 36270.0/ PLOG/1.000E+00 2.39E+33 -6.62 41280.0/ PLOG/3.160E+00 6.37E+31 -5.96 41260.0/ PLOG/1.000E+01 2.13E+29 -5.1 40710.0/ PLOG/3.160E+01 4.66E+27 -4.5 40530.0/ PLOG/1.000E+02 5.99E+25 -3.85 40120.0/ DUP C2H3OO=CHOCHO+H 4.72E+20 -2.69 32320 PLOG/1.000E-02 6.41E+80 -22.2 51750.0/ PLOG/1.000E-01 3.31E+65 -17.01 48090.0/ PLOG/3.160E-01 5.98E+51 -12.62 43000.0/ PLOG/1.000E+00 1.48E+44 -10.12 40790.0/ PLOG/3.160E+00 1.26E+59 -14.33 51390.0/ PLOG/1.000E+01 4.93E+26 -4.67 34320.0/ PLOG/3.160E+01 2.06E+33 -6.38 39520.0/ PLOG/1.000E+02 1.30E+32 -5.92 40660.0/ DUP C2H3OO=CHOCHO+H 4.72E+20 -2.69 32320 PLOG/1.000E-02 1.19E+28 -6.01 28740.0/ PLOG/1.000E-01 1.40E+25 -4.8 28940.0/ PLOG/3.160E-01 2.91E+20 -3.29 27550.0/ PLOG/1.000E+00 1.58E+19 -2.82 27620.0/ PLOG/3.160E+00 1.93E+22 -3.54 29980.0/ PLOG/1.000E+01 7.51E+29 -5.75 34490.0/ PLOG/3.160E+01 7.14E+61 -16.16 43280.0/ PLOG/1.000E+02 1.14E+19 -2.56 29670.0/ DUP C2H3OO=CH2CO+OH 1.55E+24 -3.87 49850 PLOG/1.000E-02 1.15E+47 -12.28 75330.0/ PLOG/1.000E-01 8.43E+09 -2.06 33720.0/ PLOG/3.160E-01 6.06E+04 0.17 34220.0/ PLOG/1.000E+00 1.51E+19 -3.61 43060.0/ PLOG/3.160E+00 2.13E+33 -7.39 51610.0/ PLOG/1.000E+01 4.44E+36 -7.99 54680.0/ PLOG/3.160E+01 1.19E+37 -7.8 56460.0/ PLOG/1.000E+02 9.08E+35 -7.21 57550.0/ DUP C2H3OO=CH2CO+OH 1.55E+24 -3.87 49850 PLOG/1.000E-02 2.31E+02 -0.73 25710.0/ PLOG/1.000E-01 1.83E-23 7.84 20190.0/ PLOG/3.160E-01 3.82E+63 -20.44 43420.0/ PLOG/1.000E+00 3.18E+27 -7.76 37230.0/ PLOG/3.160E+00 2.32E-05 3.47 31560.0/ PLOG/1.000E+01 1.06E-01 2.64 34160.0/ PLOG/3.160E+01 5.62E+02 1.7 36450.0/ PLOG/1.000E+02 1.11E+07 0.52 38670.0/ DUP C2H3OO=CH2O+HCO 1.19E+20 -2.29 30170 PLOG/1.000E-02 1.66E+174 -55.52 60320.0/ PLOG/1.000E-01 9.03E+66 -17.25 48120.0/ PLOG/3.160E-01 1.82E+43 -9.87 37960.0/ PLOG/1.000E+00 8.64E+33 -6.88 34370.0/ PLOG/3.160E+00 7.29E+171 -43.53 191900.0/ PLOG/1.000E+01 1.03E+32 -6.06 35500.0/ PLOG/3.160E+01 1.85E+34 -6.57 38510.0/ PLOG/1.000E+02 5.70E+29 -5.19 36800.0/ DUP C2H3OO=CH2O+HCO 1.19E+20 -2.29 30170 PLOG/1.000E-02 2.27E+35 -7.97 31280.0/ PLOG/1.000E-01 2.08E+26 -4.96 28780.0/ PLOG/3.160E-01 1.45E+20 -3.08 26630.0/ PLOG/1.000E+00 1.06E+130 -39.38 54700.0/ PLOG/3.160E+00 2.35E+34 -6.87 35700.0/ PLOG/1.000E+01 2.18E+175 -53.78 68500.0/ PLOG/3.160E+01 1.07E+185 -54.22 88990.0/ PLOG/1.000E+02 4.68E+02 1.81 18100.0/ DUP C2H3OO=CH2O+H+CO 1.19E+20 -2.29 30170 PLOG/1.000E-02 3.88E+174 -55.52 60320.0/ PLOG/1.000E-01 2.11E+67 -17.25 48120.0/ PLOG/3.160E-01 4.26E+43 -9.87 37960.0/ PLOG/1.000E+00 2.02E+34 -6.88 34370.0/ PLOG/3.160E+00 1.70E+172 -43.53 191900.0/ PLOG/1.000E+01 2.40E+32 -6.06 35500.0/ PLOG/3.160E+01 4.32E+34 -6.57 38510.0/ PLOG/1.000E+02 1.33E+30 -5.19 36800.0/ DUP C2H3OO=CH2O+H+CO 1.19E+20 -2.29 30170 PLOG/1.000E-02 5.29E+35 -7.97 31280.0/ PLOG/1.000E-01 4.85E+26 -4.96 28780.0/ PLOG/3.160E-01 3.37E+20 -3.08 26630.0/ PLOG/1.000E+00 2.46E+130 -39.38 54700.0/ PLOG/3.160E+00 5.49E+34 -6.87 35700.0/ PLOG/1.000E+01 5.09E+175 -53.78 68500.0/ PLOG/3.160E+01 2.49E+185 -54.22 88990.0/ PLOG/1.000E+02 1.09E+03 1.81 18100.0/ DUP !DONG 15/12/2018 convergence issues !C2H3OO=CO+CH3O 1.16E-01 3.16 18420 !PLOG/1.000E-02 5.20E+33 -7.92 31320.0/ !PLOG/1.000E-01 1.26E+98 -27.09 64060.0/ !PLOG/3.160E-01 1.80E+33 -7.27 33760.0/ !PLOG/1.000E+00 3.83E+33 -7.2 35100.0/ !PLOG/3.160E+00 1.28E+79 -19.61 74870.0/ !PLOG/1.000E+01 4.07E+32 -6.62 37210.0/ !PLOG/3.160E+01 6.86E+44 -10.04 47030.0/ !PLOG/1.000E+02 -1.07E+04 1.33 15620.0/ !DUP !C2H3OO=CO+CH3O 1.16E-01 3.16 18420 !PLOG/1.000E-02 2.31E+129 -41.86 45850.0/ !PLOG/1.000E-01 2.42E+28 -5.99 30540.0/ !PLOG/3.160E-01 8.69E-50 16.63 -3900.0/ !PLOG/1.000E+00 1.19E-39 13.61 -1317.0/ !PLOG/3.160E+00 8.80E+86 -23.08 61010.0/ !PLOG/1.000E+01 1.27E+03 1.44 18660.0/ !PLOG/3.160E+01 1.97E+17 -2.23 28590.0/ !PLOG/1.000E+02 1.16E-07 4.81 12010.0/ !DUP C2H3OO=CO+CH3O 1.16E-01 3.16 18420 PLOG/1.000E-02 5.20E+33 -7.92 31320.0/ PLOG/1.000E-02 2.31E+129 -41.86 45850.0/ PLOG/1.000E-01 1.26E+98 -27.09 64060.0/ PLOG/1.000E-01 2.42E+28 -5.99 30540.0/ PLOG/3.160E-01 1.80E+33 -7.27 33760.0/ PLOG/3.160E-01 8.69E-50 16.63 -3900.0/ PLOG/1.000E+00 3.83E+33 -7.2 35100.0/ PLOG/1.000E+00 1.19E-39 13.61 -1317.0/ PLOG/3.160E+00 1.28E+79 -19.61 74870.0/ PLOG/3.160E+00 8.80E+86 -23.08 61010.0/ PLOG/1.000E+01 4.07E+32 -6.62 37210.0/ PLOG/1.000E+01 1.27E+03 1.44 18660.0/ PLOG/3.160E+01 6.86E+44 -10.04 47030.0/ PLOG/3.160E+01 1.97E+17 -2.23 28590.0/ PLOG/1.000E+02 -1.07E+04 1.33 15620.0/ PLOG/1.000E+02 1.16E-07 4.81 12010.0/ !C2H3OO=CO2+CH3 6.03E-03 3.46 17420 !PLOG/1.000E-02 5.09E+33 -7.95 31290.0/ !PLOG/1.000E-01 1.21E+118 -33.13 73790.0/ !PLOG/3.160E-01 8.56E+32 -7.21 33550.0/ !PLOG/1.000E+00 3.27E+33 -7.22 34990.0/ !PLOG/3.160E+00 3.49E-79 25.01 -21020.0/ !PLOG/1.000E+01 8.16E+32 -6.76 37270.0/ !PLOG/3.160E+01 7.01E+37 -8.06 42200.0/ !PLOG/1.000E+02 -2.51E+03 1.41 14420.0/ !DUP !C2H3OO=CO2+CH3 6.03E-03 3.46 17420 !PLOG/1.000E-02 4.20E+122 -39.75 43640.0/ !PLOG/1.000E-01 1.96E+29 -6.29 30920.0/ !PLOG/3.160E-01 5.10E-66 21.37 -11110.0/ !PLOG/1.000E+00 1.76E-47 15.85 -5283.0/ !PLOG/3.160E+00 3.82E+32 -6.8 35690.0/ !PLOG/1.000E+01 4.62E+00 2.1 17170.0/ !PLOG/3.160E+01 3.49E+14 -1.58 26470.0/ !PLOG/1.000E+02 4.05E-09 5.14 10480.0/ !DUP C2H3OO=CO2+CH3 6.03E-03 3.46 17420 PLOG/1.000E-02 5.09E+33 -7.95 31290.0/ PLOG/1.000E-02 4.20E+122 -39.75 43640.0/ PLOG/1.000E-01 1.21E+118 -33.13 73790.0/ PLOG/1.000E-01 1.96E+29 -6.29 30920.0/ PLOG/3.160E-01 8.56E+32 -7.21 33550.0/ PLOG/3.160E-01 5.10E-66 21.37 -11110.0/ PLOG/1.000E+00 3.27E+33 -7.22 34990.0/ PLOG/1.000E+00 1.76E-47 15.85 -5283.0/ PLOG/3.160E+00 3.49E-79 25.01 -21020.0/ PLOG/3.160E+00 3.82E+32 -6.8 35690.0/ PLOG/1.000E+01 8.16E+32 -6.76 37270.0/ PLOG/1.000E+01 4.62E+00 2.1 17170.0/ PLOG/3.160E+01 7.01E+37 -8.06 42200.0/ PLOG/3.160E+01 3.49E+14 -1.58 26470.0/ PLOG/1.000E+02 -2.51E+03 1.41 14420.0/ PLOG/1.000E+02 4.05E-09 5.14 10480.0/ !DONG 15/12/2018 !REF: CH3+C2H3<=>CH4+C2H2 3.920E+011 0.000 0.0 !REF:86TSA/ HAM C2H3+H<=>C2H2+H2 1.700E+014 0.000 0.0 !REF:USC ESTIMATE C2H3+H<=>H2CC+H2 6.000E+013 0.000 0.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) C2H3+OH<=>C2H2+H2O 3.011E+013 0.000 0.0 C2H3+C2H3<=>C2H2+C2H4 9.600E+011 0.000 0.0 !REF: GRI 3.0 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/ !REF:GRI 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 !REF:99 LAS/ WAN 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/ !REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 C2H2+O<=>CH2+CO 7.395E+008 1.280 2472.0 C2H2+O<=>HCCO+H 2.958E+009 1.280 2472.0 C2H2+HO2<=>CH2CO+OH 6.030E+009 0.000 7949.0 !REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 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/ !REF:GRI 3.0 AND USC II 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 !REF:GRI 2.11 H+HCCOH<=>H+CH2CO 1.000E+013 0.000 0.0 !REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 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 !REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 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 !REF: SMB 04/ 09/ 2013 !REF: Branching ratio changed for the underprediciotn of c2h4 in the JSR and flow reactor C2H5OH+OH<=>SC2H4OH+H2O 7.520E+004 2.490 -1474.1 C2H5OH+OH<=>PC2H4OH+H2O 3.760E+003 2.780 -1810.2 C2H5OH+OH<=>C2H5O+H2O 5.810E-003 4.280 -3560.0 !REF:ESTIMATED FROM CW ZHOU BUTANOL+OH !REF: Mittal 2013 ( increased by 1.75 Zhou ) C2H5OH+HO2<=>SC2H4OH+H2O2 2.450E-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 !REF:ANAOLGY WITH C2H5OH+HO2 C2H5OH+CH3O2<=>SC2H4OH+CH3O2H 1.225E-005 5.260 7475.1 C2H5OH+CH3O2<=>PC2H4OH+CH3O2H 1.995E-002 4.300 15333.0 C2H5OH+CH3O2<=>C2H5O+CH3O2H 3.236E-007 5.300 10533.1 !REF:WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 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 !REF:XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 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 !REF:1/ 2 OF C4H10+C2H5 C2H5OH+C2H5<=>PC2H4OH+C2H6 5.000E+010 0.000 13400.0 !REF:ESTIMATE C2H5OH+C2H5<=>SC2H4OH+C2H6 5.000E+010 0.000 10400.0 !REF:CURRAN, FIT TO NIST DATABASE !REF:WKM CALCULATION. 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/ !REF:BASED ON C3H6OH+O2 REACTION O2C2H4OH<=>PC2H4OH+O2 3.900E+016 -1.000 30000.0 !REF: O2C2H4OH=>OH+CH2O+CH2O 3.125E+009 0.000 18900.0 !REF:DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933 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/ !REF: SAXENA ET AL. PROCEEDINGS. 32 123-130 (2009) 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/ !REF:ESTIMATE CH3COCH3+OH<=>CH3COCH2+H2O 1.250E+005 2.483 445.0 !REF:CURRAN ESTIMATE CH3COCH3+H<=>CH3COCH2+H2 9.800E+005 2.430 5160.0 !REF:FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 CH3COCH3+O<=>CH3COCH2+OH 5.130E+011 0.211 4890.0 !REF: CH3COCH3+CH3<=>CH3COCH2+CH4 3.960E+011 0.000 9784.0 !REF:ESTIMATE CH3COCH3+CH3O<=>CH3COCH2+CH3OH 4.340E+011 0.000 6460.0 !REF:A-FACTOR BY ANALOGY WITH C2H6+O2 AND EA FROM DHRXN CH3COCH3+O2<=>CH3COCH2+HO2 6.030E+013 0.000 48500.0 !REF:ANALOGY TO ETHANE CH3COCH3+HO2<=>CH3COCH2+H2O2 1.700E+013 0.000 20460.0 CH3COCH3+CH3O2<=>CH3COCH2+CH3O2H 1.700E+013 0.000 20460.0 !REF:WJP: BASED ON CH3+C2H4 ADDITION, CURRAN IJCK 2006 CH2CO+CH3<=>CH3COCH2 1.760E+004 2.480 6130.0 CH3COCH2+HO2<=>CH3COCH2O+OH 2.410E+013 0.000 0.0 CH3COCH2+CH3O2<=>CH3COCH2O+CH3O 1.205E+013 0.000 0.0 CH3COCH2+H<=>CH3COCH3 1.000E+013 0.000 0.0 !CH3COCH2O<=>CH3CO+CH2O 5.000E+010 0.000 5108.0!rmv chongwen 240615 !REF: CH3COCH2+O2<=>CH3COCH2O2 1.200E+011 0.000 -1100.0 !REF:WESTBROOK ESTIMATE 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 !REF:ESTIMATE C2H3+HCO<=>C2H3CHO 1.810E+013 0.000 0.0 !REF:BASED ON CH3CHO+H C2H3CHO+H<=>C2H3CO+H2 1.340E+013 0.000 3300.0 C2H3CHO+O<=>C2H3CO+OH 5.940E+012 0.000 1868.0 !REF:TAYLOR ET AL. 1996 C2H3CHO+OH<=>C2H3CO+H2O 9.240E+006 1.500 -962.0 C2H3CHO+O2<=>C2H3CO+HO2 1.005E+013 0.000 40700.0 !REF:BASED ON CH3CHO+HO2 C2H3CHO+HO2<=>C2H3CO+H2O2 3.010E+012 0.000 11920.0 C2H3CHO+CH3<=>C2H3CO+CH4 2.608E+006 1.780 5911.0 !REF:ANALOGY WITH ACETALDEHYDE. C2H3CHO+C2H3<=>C2H3CO+C2H4 1.740E+012 0.000 8440.0 !REF:ANALOGY WITH CH3CHO+CH3O C2H3CHO+CH3O<=>C2H3CO+CH3OH 1.000E+012 0.000 3300.0 !REF:BASED ON CH3CHO+HO2 C2H3CHO+CH3O2<=>C2H3CO+CH3O2H 3.010E+012 0.000 11920.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) C2H3+CO<=>C2H3CO 1.510E+011 0.000 4810.0 !REF: C2H5+HCO<=>C2H5CHO 1.810E+013 0.000 0.0 !REF:ANALOGY WITH CH3CHO+H C2H5CHO+H<=>C2H5CO+H2 4.000E+013 0.000 4200.0 !REF:ANALOGY WITH CH3CHO+O C2H5CHO+O<=>C2H5CO+OH 5.000E+012 0.000 1790.0 !REF:ESTIMATE C2H5CHO+OH<=>C2H5CO+H2O 2.690E+010 0.760 -340.0 !REF:FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 C2H5CHO+CH3<=>C2H5CO+CH4 2.608E+006 1.780 5911.0 !REF:ANALOGY WITH CH3CHO+HO2 C2H5CHO+HO2<=>C2H5CO+H2O2 2.800E+012 0.000 13600.0 !REF:!ANALOGY WITH CH3CHO+CH3O C2H5CHO+CH3O<=>C2H5CO+CH3OH 1.000E+012 0.000 3300.0 !REF:ANALOGY WITH CH3CHO+HO2 C2H5CHO+CH3O2<=>C2H5CO+CH3O2H 3.010E+012 0.000 11920.0 !REF:ACETALDEHYDE ANALOG C2H5CHO+C2H5<=>C2H5CO+C2H6 1.000E+012 0.000 8000.0 C2H5CHO+C2H5O<=>C2H5CO+C2H5OH 6.026E+011 0.000 3300.0 !REF:BASED ON CH3CHO+HO2 C2H5CHO+C2H5O2<=>C2H5CO+C2H5O2H 3.010E+012 0.000 11920.0 !REF:ESTIMATE C2H5CHO+O2<=>C2H5CO+HO2 1.005E+013 0.000 40700.0 !REF:BASED ON CH3CHO+HO2 C2H5CHO+CH3CO3<=>C2H5CO+CH3CO3H 3.010E+012 0.000 11920.0 !REF:!ANALOGY WITH ACETALDEHYDE C2H5CHO+C2H3<=>C2H5CO+C2H4 1.700E+012 0.000 8440.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) C2H5+CO<=>C2H5CO 1.510E+011 0.000 4810.0 !!!!!!!!!!!!!!!!!DME SUBMECHANISM BEGIN!!!!!!!!!!!!!!!!! !REF:R. SIVARAMAKRISHNAN, J.V. MICHAEL, A.F. WAGNER, R. DAWES, A.W. JASPER, L.B. HARDING, Y. GEORGIEVSKII, S.J. KLIPPENSTEIN, COMBUSTION AND FLAME, 158 (2011) 618-632. CH3OCH3(+M)<=>CH3+CH3O(+M) 2.330E+019 -0.661 84139.0 LOW/ 1.720E+059 -11.400 93295.6/ TROE/ 1.000E+000 1.000E-030 8.80E+002/ H2/ 3.00/ CO/ 2.25/ CO2/ 3.00/ N2/ 1.50/ H2O/ 9.00/ CH3OCH3/ 5.00/ CH4/ 3.00/ C2H6/ 4.50/ !REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. CH3OCH3+OH<=>CH3OCH2+H2O 9.350E+005 2.290 -780.7 !REF:CURRAN, FIT TO NIST DATABASE CH3OCH3+H<=>CH3OCH2+H2 7.721E+006 2.090 3384.0 !REF:CURRAN 08 NIST FIT CH3OCH3+O<=>CH3OCH2+OH 7.750E+008 1.360 2250.0 !REF:J. MENDES, C.-W. ZHOU, H.J. CURRAN, THE JOURNAL OF PHYSICAL CHEMISTRY A, 118 (2014) 1300-1308. CH3OCH3+HO2<=>CH3OCH2+H2O2 3.170E-003 4.640 10556.0 CH3OCH3+CH3O2<=>CH3OCH2+CH3O2H 1.268E-003 4.640 10556.0 !REF:R.S. TRANTER, P.T. LYNCH, C.J. ANNESLEY, THE JOURNAL OF PHYSICAL CHEMISTRY A, 116 (2012) 7287-7292. (A-FACTOR - 3.0) CH3OCH3+CH3<=>CH3OCH2+CH4 7.020E+000 3.780 9687.1 !REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. CH3OCH3+O2<=>CH3OCH2+HO2 4.100E+013 0.000 44910.0 !REF:ESTIMATE, S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. CH3OCH3+CH3O<=>CH3OCH2+CH3OH 6.020E+011 0.000 4074.0 !REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. 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 !REF:KPS RRKM/ME CALC, AN IGNITION DELAY AND KINETIC MODELING STUDY OF METHANE, DIMETHYL ETHER, AND THEIR MIXTURES AT HIGH PRESSURES. CNF 2014 CH3OCH2<=>CH3+CH2O 8.03E+12 0.440284 26490.7 PLOG/ 1.00E-02 7.494E+23 -4.5152 25236.1/ PLOG/ 1.00E-01 6.921E+28 -5.7271 27494.9/ PLOG/ 1.00E+00 4.229E+29 -5.6103 28898.3/ PLOG/ 1.00E+01 6.608E+27 -4.7073 29735.2/ PLOG/ 1.00E+02 2.659E+29 -4.9358 31785.5/ !REF:QRRK CALC. BASED ON: T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452. !REF:R+O2 HPL=S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. A-FACTOR - 55%. CH3OCH2+O2<=>CH3OCH2O2 1.0 1.0 1.0 PLOG/ 1.000E-003 1.120E+018 -3.37 -4294./ PLOG/ 1.000E-002 1.330E+021 -3.95 -2615./ PLOG/ 1.000E+000 1.130E+028 -5.24 4088./ PLOG/ 2.000E+000 3.910E+027 -5.00 4512./ PLOG/ 1.000E+001 2.750E+024 -3.87 4290./ PLOG/ 2.000E+001 2.970E+022 -3.23 3781./ PLOG/ 5.000E+001 5.190E+019 -2.35 2908./ PLOG/ 1.000E+002 5.430E+017 -1.73 2210./ CH3OCH2+O2<=>CH2OCH2O2H 1.0 1.0 1.0 PLOG/ 1.000E-003 5.080E+020 -4.39 469./ PLOG/ 1.000E-002 5.470E+023 -4.96 2183./ PLOG/ 1.000E+000 2.810E+028 -5.63 7848./ PLOG/ 2.000E+000 5.190E+027 -5.33 8144./ PLOG/ 1.000E+001 9.670E+024 -4.36 8417./ PLOG/ 2.000E+001 4.080E+023 -3.90 8494./ PLOG/ 5.000E+001 5.080E+021 -3.28 8585./ PLOG/ 1.000E+002 1.620E+020 -2.81 8619./ CH3OCH2+O2<=>CH2O+CH2O+OH 1.0 1.0 1.0 PLOG/ 1.000E-003 8.010E+021 -3.18 3067./ PLOG/ 1.000E-002 1.730E+023 -3.55 4050./ PLOG/ 1.000E+000 2.040E+031 -5.76 11594./ PLOG/ 2.000E+000 5.990E+031 -5.87 12710./ PLOG/ 1.000E+001 9.390E+030 -5.59 14517./ PLOG/ 2.000E+001 1.090E+030 -5.30 15051./ PLOG/ 5.000E+001 3.580E+028 -4.88 15664./ PLOG/ 1.000E+002 2.410E+027 -4.55 16107./ CH3OCH2O2<=>CH2OCH2O2H 1.0 1.0 1.0 PLOG/ 1.000E-003 1.940E+029 -6.99 22446./ PLOG/ 1.000E-002 4.070E+027 -6.16 21619./ PLOG/ 1.000E+000 2.520E+025 -4.76 22691./ PLOG/ 2.000E+000 5.970E+024 -4.48 22868./ PLOG/ 1.000E+001 4.440E+021 -3.38 22386./ PLOG/ 2.000E+001 4.520E+019 -2.74 21803./ PLOG/ 5.000E+001 5.720E+016 -1.82 20829./ PLOG/ 1.000E+002 3.700E+014 -1.13 20034./ CH3OCH2O2<=>CH2O+CH2O+OH 1.0 1.0 1.0 PLOG/ 1.000E-003 2.060E+036 -8.32 33415./ PLOG/ 1.000E-002 2.070E+039 -8.86 35842./ PLOG/ 1.000E+000 1.120E+040 -8.42 39835./ PLOG/ 2.000E+000 9.720E+038 -8.04 39923./ PLOG/ 1.000E+001 6.280E+035 -6.97 39900./ PLOG/ 2.000E+001 1.600E+034 -6.46 39850./ PLOG/ 5.000E+001 8.320E+031 -5.75 39719./ PLOG/ 1.000E+002 1.220E+030 -5.20 39549./ CH2OCH2O2H<=>CH2O+CH2O+OH 1.0 1.0 1.0 PLOG/ 1.000E-003 1.660E+023 -4.53 22243./ PLOG/ 1.000E-002 5.300E+025 -4.93 24158./ PLOG/ 1.000E+000 7.810E+022 -3.50 23156./ PLOG/ 2.000E+000 4.980E+022 -3.35 23062./ PLOG/ 1.000E+001 8.460E+022 -3.22 23559./ PLOG/ 2.000E+001 9.090E+022 -3.14 23899./ PLOG/ 5.000E+001 4.590E+022 -2.94 24262./ PLOG/ 1.000E+002 1.400E+022 -2.72 24407./ !REF:QRRK CALC. BASED ON: T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452. !REF:R+O2 HPL=S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. A-FACTOR - 55%. CH2OCH2O2H+O2<=>O2CH2OCH2O2H 1.0 1.0 1.0 PLOG/ 1.000E-003 9.420E+012 -1.68 -4998./ PLOG/ 1.000E-002 8.160E+016 -2.50 -2753./ PLOG/ 1.000E+000 1.060E+022 -3.30 3389./ PLOG/ 2.000E+000 3.480E+020 -2.79 3131./ PLOG/ 1.000E+001 2.860E+016 -1.48 1873./ PLOG/ 2.000E+001 8.550E+014 -1.01 1312./ PLOG/ 5.000E+001 2.680E+013 -0.54 727./ PLOG/ 1.000E+002 4.870E+012 -0.32 428./ CH2OCH2O2H+O2<=>HO2CH2OCHO+OH 1.0 1.0 1.0 PLOG/ 1.000E-003 5.900E+020 -2.88 3234./ PLOG/ 1.000E-002 2.060E+023 -3.59 5116./ PLOG/ 1.000E+000 4.450E+029 -5.29 12791./ PLOG/ 2.000E+000 2.440E+028 -4.92 12891./ PLOG/ 1.000E+001 9.420E+023 -3.68 12049./ PLOG/ 2.000E+001 1.040E+022 -3.16 11505./ PLOG/ 5.000E+001 6.950E+019 -2.60 10861./ PLOG/ 1.000E+002 3.960E+018 -2.31 10500./ O2CH2OCH2O2H<=>HO2CH2OCHO+OH 1.0 1.0 1.0 PLOG/ 1.000E-003 9.050E+023 -4.88 18805./ PLOG/ 1.000E-002 6.840E+026 -5.32 22533./ PLOG/ 1.000E+000 5.070E+016 -1.81 21175./ PLOG/ 2.000E+000 2.660E+014 -1.11 20310./ PLOG/ 1.000E+001 1.690E+010 0.18 18604./ PLOG/ 2.000E+001 1.110E+009 0.54 18100./ PLOG/ 5.000E+001 1.070E+008 0.84 17661./ PLOG/ 1.000E+002 3.860E+007 0.98 17467./ !REF:K.A. SAHETCHIAN, R. RIGNY, J. TARDIEU DE MALEISSYE, L. BATT, M. ANWAR KHAN, S. MATHEWS, SYMPOSIUM (INTERNATIONAL) ON COMBUSTION, 24 (1992) 637-643. A-FACTOR X5. HO2CH2OCHO<=>OCH2OCHO+OH 5.000E+016 0.000 43000.0 !REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. 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 !REF:!REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !REF:!1/ 2 CH3O2+CH2O<=>CH3O2H+HCO CH3OCH2O2+CH2O<=>CH3OCH2O2H+HCO 1.000E+012 0.000 11660.0 !REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. CH3OCH2O2+CH3CHO<=>CH3OCH2O2H+CH3CO 2.800E+012 0.000 13600.0 CH3OCH2O+OH<=>CH3OCH2O2H 2.000E+013 0.000 0.0 CH3O+CH2O<=>CH3OCH2O 1.000E+011 0.000 7960.0 !REF:ANALOGY TO CH3O+O2<=>CH2O+HO2 !REF:WANTUCK, P.J. E AL. J. PHYS. CHEM. 91, 4653 (1987) CH3OCH2O+O2<=>CH3OCHO+HO2 4.380E-019 9.500 -5501.0 !REF:HIPPLER ET AL. PCCP. 3: 3450--2458 (2001). !REF:ANALOGY TO CH3O DECOMPOSITION HPL. DECREASED BY A FACTOR OF 2 CH3OCH2O<=>CH3OCHO+H 3.300E+013 0.004 26136.3 !REF:WKM RECOMMENDATION 8/ 9/ 2010 !REF:ESTIMATE CH2O+OCHO<=>OCH2OCHO 1.250E+011 0.000 11900.0 OCH2OCHO<=>HOCH2OCO 1.000E+011 0.000 14000.0 !REF:REVERSE RATE CONSTANT OF S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !USING NEW THERMODYNAMIC VALUES HOCH2OCO<=>CH2OH+CO2 1.117E+017 -1.526 20771.9 HOCH2OCO<=>HOCH2O+CO 2.920E+018 -1.965 19619.0 !REF:NIST FIT, 3 PARAMETER, A-FACTOR/3 CH3OCH2O2+CH3OCH2O2=>O2+CH3OCH2O+CH3OCH2O 1.547E+023 -4.500 0.0 !REF:FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. CH2OCHO+H<=>CH3OCHO 1.000E+014 0.000 0.0 CH3OCO+H<=>CH3OCHO 1.000E+014 0.000 0.0 !!!!!!!!!!!!!!!!!DME SUBMECHANISM END!!!!!!!!!!!!!!!!!!!!!!!!! !REF:FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. CH3O+HCO<=>CH3OCHO 3.000E+013 0.000 0.0 !REF:ESTIMATE 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 !REF:ANOLOGY TO PROPANE CH3OCHO+OH<=>CH3OCO+H2O 1.580E+007 1.800 934.0 CH3OCHO+OH<=>CH2OCHO+H2O 5.270E+009 0.970 1586.0 !REF:CURRAN ESTIMATE TSANG '88 PRIMARY H CH3OCHO+HO2<=>CH3OCO+H2O2 4.820E+003 2.600 13910.0 !REF:CURRAN ESTIMATE TSANG '88 SECONDARY H CH3OCHO+HO2<=>CH2OCHO+H2O2 2.380E+004 2.550 16490.0 !REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) CH3OCHO+O<=>CH3OCO+OH 2.755E+005 2.450 2830.0 !REF: FIT TO COHEN/ WESTBERG '86 CH3OCHO+O<=>CH2OCHO+OH 9.800E+005 2.430 4750.0 !REF:1/ 2 TSANG'S C3H8+H !REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) CH3OCHO+H<=>CH3OCO+H2 6.500E+005 2.400 4471.0 CH3OCHO+H<=>CH2OCHO+H2 6.650E+005 2.540 6756.0 !REF:C3H8+CH3<=>IC3H7+CH4 !REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) CH3OCHO+CH3<=>CH3OCO+CH4 7.550E-001 3.460 5481.0 !REF:C3H8+CH3<=>NC3H7+CH4 !REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) CH3OCHO+CH3<=>CH2OCHO+CH4 4.520E-001 3.650 7154.0 !REF:ESTIMATE CH3OCHO+CH3O<=>CH3OCO+CH3OH 5.480E+011 0.000 5000.0 CH3OCHO+CH3O<=>CH2OCHO+CH3OH 2.170E+011 0.000 6458.0 !REF:ANOLOGY WITH HO2 CH3OCHO+CH3O2<=>CH3OCO+CH3O2H 4.820E+003 2.600 13910.0 CH3OCHO+CH3O2<=>CH2OCHO+CH3O2H 2.380E+004 2.550 16490.0 !REF:C3H8+HCO !REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) CH3OCHO+HCO<=>CH3OCO+CH2O 5.400E+006 1.900 17010.0 CH3OCHO+HCO<=>CH2OCHO+CH2O 1.025E+005 2.500 18430.0 !REF:FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. CH3OCO<=>CH2OCHO 1.629E+012 -0.180 40670.0 !REF: PRIVATE COMMUNICATION FROM S.J. KLIPPENSTEIN CH3OCO<=>CH3+CO2 8.691E+017 -1.810 13656.7 PLOG/ 0.0500 9.720E+012 -1.310 9416.7/ PLOG/ 1.0000 1.250E+016 -1.830 11340.8/ PLOG/ 10.0000 1.040E+018 -2.100 12826.9/ PLOG/ 100.0000 8.690E+017 -1.810 13656.7/ CH3OCO<=>CH3O+CO 8.691E+017 -1.810 13656.7 PLOG/ 0.0500 1.030E+003 1.290 25401.0/ PLOG/ 1.0000 4.090E+005 0.810 21969.1/ PLOG/ 10.0000 9.020E+014 -1.720 21767.5/ PLOG/ 100.0000 2.825E+022 -3.440 23592.4/ !REF:PIERRE GLAUDE'S RATES !REF: CURRAN ESTIMATE CH2O+HCO<=>CH2OCHO 1.500E+011 0.000 11900.0 !REF:OEHSCHLAEGER ET AL., PROC COMB INST 30 (2005) 1119-1127 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/ !REF:ESTIMATE NC3H7+H<=>C3H8 1.000E+014 0.000 0.0 !REF:ESTIMATE IC3H7+H<=>C3H8 1.000E+014 0.000 0.0 !REF: 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 !REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. C3H8+HO2<=>IC3H7+H2O2 6.320E+001 3.370 13720.0 C3H8+HO2<=>NC3H7+H2O2 4.080E+001 3.590 17160.0 !REF:FIT TO NIST DATABASE CH3+C3H8<=>CH4+IC3H7 6.400E+004 2.170 7520.0 !REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) CH3+C3H8<=>CH4+NC3H7 9.040E-001 3.650 7154.0 !REF:FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., !REF:AND GLASSMAN, I., TO BE PUBLISHED. 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 !REF:DAGAUT ET AL., CST 71, 111(1990) C3H8+C3H5-A<=>NC3H7+C3H6 7.940E+011 0.000 20500.0 C3H8+C3H5-A<=>IC3H7+C3H6 7.940E+011 0.000 16200.0 !REF:DRYER ESTIMATE C3H8+CH3O<=>NC3H7+CH3OH 3.000E+011 0.000 7000.0 C3H8+CH3O<=>IC3H7+CH3OH 3.000E+011 0.000 7000.0 !REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !REF:SCALED AS PER CARSTENSEN ET AL 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 !REF:ANALOGY TO C2H6+HO2 NC3H7O2+C3H8<=>NC3H7O2H+NC3H7 1.700E+013 0.000 20460.0 !REF:WALKER, R. W., REACTION KINETICS, !REF:VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 NC3H7O2+C3H8<=>NC3H7O2H+IC3H7 2.000E+012 0.000 17000.0 !REF:ANALOGY TO C2H6+HO2 IC3H7O2+C3H8<=>IC3H7O2H+NC3H7 1.700E+013 0.000 20460.0 !REF:WALKER, R. W., REACTION KINETICS, !REF:VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 IC3H7O2+C3H8<=>IC3H7O2H+IC3H7 2.000E+012 0.000 17000.0 C3H8+CH3CO3<=>IC3H7+CH3CO3H 2.000E+012 0.000 17000.0 !REF:ANALOGY TO C2H6+HO2 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 !REF:CURRAN INC. INT J CHEM KINET 38: 250 275, 2006 !REF:GLAUDE,P.A. ET AL,PROC. COMBUST. INST IC3H7+H<=>C2H5+CH3 2.000E+013 0.000 0.0 !REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) 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 !REF:REF:CURRAN INC. INT J CHEM KINET 38: 250 275, 2006 NC3H7+O2<=>C3H6+HO2 3.000E-019 0.000 3000.0 !REF:ANALOGY WITH ACETALDEHYDE 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 !REF:LASKIN ET AL. IJCK 32 589-614 2000 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/ !RA CH2(S)+C2H4<=>CC3H6 1.44E+51 -1.31E+01 1.42E+04 PLOG/ 0.01 1.44E+51 -1.31E+01 1.42E+04/ PLOG/ 0.1 3.38E+54 -1.36E+01 1.65E+04/ PLOG/ 1 1.35E+54 -1.30E+01 1.89E+04/ PLOG/ 10 2.73E+47 -1.08E+01 1.42E+04/ PLOG/ 100 2.71E+50 -1.12E+01 1.67E+04/ DUP CH2(S)+C2H4<=>CC3H6 6.16E+40 -1.05E+01 5428.1 PLOG/ 0.01 6.16E+40 -1.05E+01 5428.1/ PLOG/ 0.1 6.93E+41 -1.03E+01 6188.9/ PLOG/ 1 1.81E+37 -8.55E+00 5521/ PLOG/ 10 4.26E+37 -8.32E+00 4770.2/ PLOG/ 100 4.68E+35 -7.37E+00 4689.1/ DUP CH2(S)+C2H4<=>C3H6 4.82E+57 -1.43E+01 1.71E+04 PLOG/ 0.01 4.82E+57 -1.43E+01 1.71E+04/ PLOG/ 0.1 3.84E+59 -1.44E+01 1.84E+04/ PLOG/ 1 2.13E+58 -1.35E+01 2.04E+04/ PLOG/ 10 8.48E+52 -1.16E+01 2.07E+04/ PLOG/ 100 6.07E+47 -9.85E+00 2.21E+04/ DUP CH2(S)+C2H4<=>C3H6 1.15E+45 -1.11E+01 6145.2 PLOG/ 0.01 1.15E+45 -1.11E+01 6145.2/ PLOG/ 0.1 1.83E+45 -1.07E+01 6638.5/ PLOG/ 1 1.30E+40 -8.77E+00 5863.8/ PLOG/ 10 2.27E+32 -6.14E+00 4317.9/ PLOG/ 100 1.28E+24 -3.49E+00 2529.9/ DUP CH2(S)+C2H4<=>C3H5-A+H 8.20E+19 -2.06E+00 1.15E+03 PLOG/ 0.01 8.20E+19 -2.06E+00 1.15E+03/ PLOG/ 0.1 2.27E+21 -2.44E+00 2.65E+03/ PLOG/ 1 4.44E+35 -6.55E+00 1.39E+04/ PLOG/ 10 1.18E+28 -4.09E+00 1.40E+04/ PLOG/ 100 6.51E+26 -3.58E+00 1.89E+04/ DUP CH2(S)+C2H4<=>C3H5-A+H 1.08E+07 1.62E+00 -3174.6 PLOG/ 0.01 1.08E+07 1.62E+00 -3174.6/ PLOG/ 0.1 1.37E+05 2.15E+00 -3799.2/ PLOG/ 1 3.89E+14 -4.20E-01 1237.6/ PLOG/ 10 2.45E+10 6.70E-01 750.93/ PLOG/ 100 1.81E+02 2.97E+00 -746.03/ DUP CH2(S)+C2H4<=>C2H3+CH3 1.77E+19 -1.94E+00 6.79E+03 PLOG/ 0.01 1.77E+19 -1.94E+00 6.79E+03/ PLOG/ 0.1 1.68E+19 -1.80E+00 4.31E+03/ PLOG/ 1 4.16E+24 -3.19E+00 9.76E+03/ PLOG/ 10 7.89E+24 -3.07E+00 1.39E+04/ PLOG/ 100 7.36E+29 -4.28E+00 2.38E+04/ DUP CH2(S)+C2H4<=>C2H3+CH3 4.30E+12 1.90E-01 -110.41 PLOG/ 0.01 4.30E+12 1.90E-01 -110.41/ PLOG/ 0.1 2.26E+11 5.40E-01 47.81/ PLOG/ 1 4.92E+09 1.02E+00 599.77/ PLOG/ 10 1.47E+08 1.33E+00 1228.4/ PLOG/ 100 8.11E+10 5.50E-01 5506.5/ DUP !C2H3+CH3<=>C3H6 1.93E+61 -1.49E+01 1.96E+04 !PLOG/ 0.01 1.93E+61 -1.49E+01 1.96E+04/ !PLOG/ 0.1 7.49E+58 -1.38E+01 2.04E+04/ !PLOG/ 1 9.74E+55 -1.26E+01 2.19E+04/ !PLOG/ 10 7.70E+50 -1.09E+01 2.22E+04/ !PLOG/ 100 2.07E+48 -9.90E+00 2.43E+04/ !DUP !C2H3+CH3<=>C3H6 3.78E+46 -1.12E+01 7331.5 !PLOG/ 0.01 3.78E+46 -1.12E+01 7331.5/ !PLOG/ 0.1 2.86E+40 -8.97E+00 6234.4/ !PLOG/ 1 7.24E+33 -6.71E+00 4848.4/ !PLOG/ 10 2.28E+27 -4.53E+00 3329.3/ !PLOG/ 100 5.40E+23 -3.31E+00 2521.8/ !DUP C2H3+CH3<=>C3H5-A+H 4.12E+29 -4.95E+00 8.00E+03 PLOG/ 0.01 4.12E+29 -4.95E+00 8.00E+03/ PLOG/ 0.1 4.86E+30 -5.03E+00 1.13E+04/ PLOG/ 1 5.30E+29 -4.57E+00 1.44E+04/ PLOG/ 10 1.32E+30 -4.54E+00 1.93E+04/ PLOG/ 100 5.16E+28 -4.03E+00 2.38E+04/ DUP C2H3+CH3<=>C3H5-A+H 5.73E+15 -7.70E-01 1195.9 PLOG/ 0.01 5.73E+15 -7.70E-01 1195.9/ PLOG/ 0.1 2.06E+13 -7.40E-02 1428.7/ PLOG/ 1 4.48E+10 6.00E-01 1421.6/ PLOG/ 10 4.10E+06 1.71E+00 1056.9/ PLOG/ 100 1.37E-01 3.91E+00 -353.55/ DUP C3H6<=>C2H3+CH3 1.88E+78 -1.87E+01 1.30E+05 PLOG/ 0.01 1.88E+78 -1.87E+01 1.30E+05/ PLOG/ 0.1 8.73E+76 -1.79E+01 1.32E+05/ PLOG/ 1 5.80E+75 -1.72E+01 1.34E+05/ PLOG/ 10 8.12E+71 -1.58E+01 1.36E+05/ PLOG/ 100 2.15E+64 -1.34E+01 1.35E+05/ DUP C3H6<=>C2H3+CH3 1.69E+59 -1.36E+01 113290 PLOG/ 0.01 1.69E+59 -1.36E+01 113290/ PLOG/ 0.1 2.00E+60 -1.37E+01 114890/ PLOG/ 1 6.70E+54 -1.18E+01 113840/ PLOG/ 10 1.06E+47 -9.27E+00 111510/ PLOG/ 100 7.29E+38 -6.70E+00 108740/ DUP C3H6<=>C3H5-A+H 9.16E+74 -1.76E+01 1.20E+05 PLOG/ 0.01 9.16E+74 -1.76E+01 1.20E+05/ PLOG/ 0.1 1.73E+70 -1.60E+01 1.20E+05/ PLOG/ 1 1.08E+71 -1.59E+01 1.2486E+05/ PLOG/ 10 6.40E+65 -1.42E+01 1.25E+05/ PLOG/ 100 8.05E+56 -1.15E+01 1.22E+05/ DUP C3H6<=>C3H5-A+H 2.98E+54 -1.23E+01 101200 PLOG/ 0.01 2.98E+54 -1.23E+01 101200/ PLOG/ 0.1 1.37E+43 -8.87E+00 96365/ PLOG/ 1 6.28E+42 -8.51E+00 98004/ PLOG/ 10 4.73E+35 -6.26E+00 95644/ PLOG/ 100 4.34E+28 -4.06E+00 93114/ DUP C3H6<=>CC3H6 1.26E+64 -1.56E+01 9.50E+04 PLOG/ 0.01 1.26E+64 -1.56E+01 9.50E+04/ PLOG/ 0.1 3.94E+67 -1.62E+01 1.01E+05/ PLOG/ 1 6.14E+68 -1.62E+01 1.06E+05/ PLOG/ 10 9.70E+66 -1.53E+01 1.09E+05/ PLOG/ 100 1.45E+62 -1.36E+01 1.10E+05/ DUP C3H6<=>CC3H6 4.84E+41 -9.62E+00 79528 PLOG/ 0.01 4.84E+41 -9.62E+00 79528/ PLOG/ 0.1 8.07E+44 -1.02E+01 82671/ PLOG/ 1 1.15E+47 -1.06E+01 85502/ PLOG/ 10 1.33E+39 -7.98E+00 83303/ PLOG/ 100 4.97E+31 -5.60E+00 80987/ DUP !CC3H6<=>C3H6 4.60E+66 -1.58E+01 8.74E+04 !PLOG/ 0.01 4.60E+66 -1.58E+01 8.74E+04/ !PLOG/ 0.1 4.17E+67 -1.58E+01 9.10E+04/ !PLOG/ 1 2.14E+68 -1.56E+01 9.53E+04/ !PLOG/ 10 7.33E+69 -1.57E+01 1.02E+05/ !PLOG/ 100 8.34E+64 -1.40E+01 1.03E+05/ !DUP !CC3H6<=>C3H6 2.91E+43 -9.67E+00 71470 !PLOG/ 0.01 2.91E+43 -9.67E+00 71470/ !PLOG/ 0.1 3.92E+41 -8.87E+00 71601/ !PLOG/ 1 8.93E+40 -8.32E+00 73420/ !PLOG/ 10 6.76E+41 -8.29E+00 75727/ !PLOG/ 100 2.47E+34 -5.92E+00 73409/ !DUP CC3H6<=>C3H5-A+H 2.33E+63 -1.46E+01 1.03E+05 PLOG/ 0.01 2.33E+63 -1.46E+01 1.03E+05/ PLOG/ 0.1 7.03E+63 -1.44E+01 1.07E+05/ PLOG/ 1 5.07E+64 -1.43E+01 1.12E+05/ PLOG/ 10 4.92E+61 -1.32E+01 1.15E+05/ PLOG/ 100 4.82E+57 -1.17E+01 1.18E+05/ DUP CC3H6<=>C3H5-A+H 1.12E+40 -8.37E+00 85836 PLOG/ 0.01 1.12E+40 -8.37E+00 85836/ PLOG/ 0.1 1.06E+41 -8.33E+00 88499/ PLOG/ 1 8.23E+43 -8.88E+00 92907/ PLOG/ 10 1.27E+39 -7.33E+00 93401/ PLOG/ 100 1.45E+28 -4.02E+00 90995/ DUP CC3H6<=>C2H3+CH3 8.31E+64 -1.51E+01 1.11E+05 PLOG/ 0.01 8.31E+64 -1.51E+01 1.11E+05/ PLOG/ 0.1 8.29E+64 -1.47E+01 1.14E+05/ PLOG/ 1 1.00E+70 -1.57E+01 1.22E+05/ PLOG/ 10 1.66E+67 -1.46E+01 1.24E+05/ PLOG/ 100 7.87E+62 -1.31E+01 1.27E+05/ DUP CC3H6<=>C2H3+CH3 1.51E+49 -1.10E+01 99748 PLOG/ 0.01 1.51E+49 -1.10E+01 99748/ PLOG/ 0.1 1.05E+45 -9.46E+00 99275/ PLOG/ 1 3.39E+50 -1.06E+01 104220/ PLOG/ 10 1.76E+47 -9.43E+00 104930/ PLOG/ 100 1.88E+39 -6.93E+00 103980/ DUP !C3H5-A+H<=>C3H6 2.00E+64 -1.50E+01 2.39E+04 !PLOG/ 0.01 2.00E+64 -1.50E+01 2.39E+04/ !PLOG/ 0.1 1.40E+61 -1.38E+01 2.48E+04/ !PLOG/ 1 1.00E+58 -1.27E+01 2.59E+04/ !PLOG/ 10 1.68E+53 -1.11E+01 2.59E+04/ !PLOG/ 100 6.89E+44 -8.62E+00 2.28E+04/ !DUP !C3H5-A+H<=>C3H6 1.85E+40 -8.58E+00 6466.1 !PLOG/ 0.01 1.85E+40 -8.58E+00 6466.1/ !PLOG/ 0.1 3.37E+34 -6.64E+00 5193/ !PLOG/ 1 9.06E+29 -5.10E+00 4171.5/ !PLOG/ 10 4.77E+25 -3.68E+00 3143.1/ !PLOG/ 100 1.10E+21 -2.16E+00 1916.5/ !DUP !C3H5-A+H<=>C2H3+CH3 2.80E+36 -6.21E+00 2.26E+04 !PLOG/ 0.01 2.80E+36 -6.21E+00 2.26E+04/ !PLOG/ 0.1 3.78E+38 -6.65E+00 2.62E+04/ !PLOG/ 1 6.68E+37 -6.26E+00 2.94E+04/ !PLOG/ 10 4.66E+42 -7.44E+00 3.83E+04/ !PLOG/ 100 4.57E+38 -6.21E+00 4.07E+04/ !DUP !C3H5-A+H<=>C2H3+CH3 6.29E+22 -2.17E+00 15669 !PLOG/ 0.01 6.29E+22 -2.17E+00 15669/ !PLOG/ 0.1 3.79E+20 -1.54E+00 15995/ !PLOG/ 1 1.62E+18 -9.60E-01 16085/ !PLOG/ 10 3.04E+21 -1.86E+00 19953/ !PLOG/ 100 1.42E+11 1.06E+00 16510/ !DUP C3H5-T+H<=>C3H6 4.96E+60 -1.52E+01 1.80E+04 PLOG/ 0.01 4.96E+60 -1.52E+01 1.80E+04/ PLOG/ 0.1 3.20E+62 -1.51E+01 2.01E+04/ PLOG/ 1 2.31E+60 -1.40E+01 2.19E+04/ PLOG/ 10 3.69E+54 -1.20E+01 2.21E+04/ PLOG/ 100 1.15E+50 -1.04E+01 2.33E+04/ DUP C3H5-T+H<=>C3H6 1.49E+48 -1.20E+01 7203.3 PLOG/ 0.01 1.49E+48 -1.20E+01 7203.3/ PLOG/ 0.1 6.76E+46 -1.11E+01 7629.9/ PLOG/ 1 1.09E+40 -8.66E+00 6447.8/ PLOG/ 10 2.38E+31 -5.73E+00 4506/ PLOG/ 100 5.69E+25 -3.83E+00 3250.4/ DUP C3H5-T+H<=>C3H5-A+H 2.11E+17 -1.08E+00 1.29E+03 PLOG/ 0.01 2.11E+17 -1.08E+00 1.29E+03/ PLOG/ 0.1 9.05E+29 -4.91E+00 8.54E+03/ PLOG/ 1 2.98E+30 -4.79E+00 1.20E+04/ PLOG/ 10 8.22E+28 -4.14E+00 1.54E+04/ PLOG/ 100 2.28E+29 -4.12E+00 2.09E+04/ DUP C3H5-T+H<=>C3H5-A+H 6.41E+03 2.61E+00 -3778.4 PLOG/ 0.01 6.41E+03 2.61E+00 -3778.4/ PLOG/ 0.1 5.19E+14 -3.00E-01 1090.4/ PLOG/ 1 8.17E+11 4.90E-01 1184.6/ PLOG/ 10 2.79E+09 1.09E+00 1187.5/ PLOG/ 100 6.75E+03 2.70E+00 373.8/ DUP C3H5-T+H<=>C2H3+CH3 3.31E+16 -6.90E-01 5.20E+03 PLOG/ 0.01 3.31E+16 -6.90E-01 5.20E+03/ PLOG/ 0.1 9.04E+16 -8.10E-01 4.80E+03/ PLOG/ 1 2.01E+24 -2.86E+00 1.09E+04/ PLOG/ 10 2.75E+26 -3.31E+00 1.58E+04/ PLOG/ 100 3.15E+32 -4.83E+00 2.60E+04/ DUP C3H5-T+H<=>C2H3+CH3 8.04E+13 -1.40E-01 1150 PLOG/ 0.01 8.04E+13 -1.40E-01 1150/ PLOG/ 0.1 7.17E+10 6.70E-01 673.8/ PLOG/ 1 9.97E+08 1.36E+00 1596.4/ PLOG/ 10 7.41E+07 1.57E+00 2108.8/ PLOG/ 100 2.70E+12 3.20E-01 6791.8/ DUP !**************************IN 0722 C3H6<=>C3H5-S+H 7.710E+069 -16.090 140000.0 !C3H6<=>C3H5-T+H 5.620E+071 -16.580 139300.0 !OUT0722 !REF:!FROM KOERT ET AL. ENERGY & FUELS VOL 6: 485-493 1992 !*************************************************************************** !RB !BELOW BILL SUGGEST ADD 0718 !WJP: 10 ATM RATE SAME AS MILLER AND KLIPPENSTIEN, C6H6 PE SURFACE, JPCA2003 THAT I GOT ! FROM MILLER, BUT SLIGHTLY DIFFERENT THAN IN PUBLISHED PAPER: (WJP: SAME AS I GOT FROM MILLER 2003): 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./ ! FROM SCOTT SKEEN 2011 WHO GOT IT FROM MILLER: (SLIGHTLY DIFFERENT THAN IN MILLER AND KLIPPENSTEIN 2003 PUBLICATION) C3H3+C3H3=C6H6 1.8189E+74 -18.14 31896. !BPICK JUL03 ! PLOG /0.03947 1.8189E+74 -18.14 31896./ !WJP: SAME AS I GOT FROM MILLER 2003 PLOG /0.03947 1.64E66 -15.902 27529./ !WJP: MILLER& KLIPPENSTEIN P=30 TORR CORRECTED FOR ASSSOCIATION K PLOG /1. 3.1609E+55 -12.55 22264./ !WJP: SAME AS I GOT FROM MILLER 2003 PLOG /10. 3.8888E+50 -11.01 20320./ !WJP: SAME AS I GOT FROM MILLER 2003 C3H3+C3H3=FULVENE 6.3069E+76 -19.07 31542. !BPICK JUL03 ! PLOG /0.03947 6.3069E+76 -19.07 31542./ !WJP: SAME AS I GOT FROM MILLER AND KLIPPENSTEIN 2003 PLOG /0.03947 7.25E65 -16.015 25035./ ! WJP: MILLER& KLIPPENSTEIN P=30 TORR CORRECTED FOR ASSSOCIATION K PLOG /1. 1.3798E+66 -15.66 28260./ !WJP: SAME AS I GOT FROM MILLER AND KLIPPENSTEIN 2003 PLOG /10. 1.2584E+56 -12.61 23515./ !WJP: SAME AS I GOT FROM MILLER AND KLIPPENSTEIN 2003 FULVENE=C6H6 2.95E+31 -4.97 88470.0 !PITZ2001 FULVENE=C6H5+H 8.511E+24 -2.505 113330.0 ! 10ATM/MILLER&KLIPPENSTEIN, J.PHYS.CHEM.A, 2003, PP. 7783-7799 C4H5-N+C2H2=FULVENE+H 1.740E+19 -1.86 12384.0 ! 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 C3H3+C3H5-A => FULVENE + H + H 3.26E29 -5.397 3390. ! JAM, YG, ET AL 2007 C4H3-N+C2H3=C3H3+C3H3 4.0E+12 0.0 0.0 ! JAM6 C4H5-2+C2H=C3H3+C3H3 4.0E+12 0.0 0.0 ! JAM6 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 !1997BUR/DVI505-514 C5H6+C3H5-A = C5H5+C3H6 5.50E+10 0.00 5505 !!MM /2 C3H3+CH=C4H3-N+H 7.0E13 0.0 0.0 !JAM C4H4+OH=CH2O+C3H3 5.0E12 0.0 0.0 ! JAM C4H5-2+OH=CH2OH+C3H3 3.0E12 0.0 0.0 ! JAM C4H5-2+O=CH2O+C3H3 3.0E13 0.0 0.0 ! JAM !*************************************************************************** !RC NC3H7+O2<=>NC3H7O2 1.0E11 0.0 0.0 !0512 ADD KWZ PLOG/ 0.01 9.2e+008 0.405 -4398.65/ PLOG/ 0.1 1.45e+014 -0.984 -1710.8/ PLOG/ 1 2.09e+013 -0.499 -938.423/ PLOG/ 10 1.15e+020 -2.42 2451.26/ PLOG/ 100 2.07e+016 -1.3 803.419/ IC3H7+O2<=>IC3H7O2 1.0E11 0.0 0.0 PLOG/ 0.01 7.33e+005 1.33 -6345.64/ PLOG/ 0.1 2.24e+011 -0.105 -3697.87/ PLOG/ 1 1.54e+018 -2.02 -498.567/ PLOG/ 10 6.74e+027 -4.85 3779.82/ PLOG/ 100 1.67e+029 -5.15 5036.45/ !*************************************************************************** !RD !REF:Sharma NC3H7O2<=>C3H6OOH1-2 4.090E+008 1.100 30100.0!#sinead, mod 0506 kwz 6.000E+011 0.000 26850.0! NC3H7O2<=>C3H6OOH1-3 3.566E+006 1.600 21000.0!#sinead, mod 0506 kwz 1.125E+011 0.000 24400.0! IC3H7O2<=>C3H6OOH2-1 2.917E+009 1.100 33500.0!#sinead, mod 0506 kwz 1.800E+012 0.000 29400.0! !REF:HIGH PRESSURE RATE RULES FOR ALKYL+O2 REACTIONS 2 VLN2012 C3H6OOH1-2<=>C3H6O1-2+OH 1.210E+009 1.050 11300.0!#sinead, mod 0506 kwz 6.000E+011 0.000 22000.0! C3H6OOH1-3<=>C3H6O1-3+OH 2.640E+009 0.710 18500.0!#sinead, mod 0506 kwz 7.500E+010 0.000 15250.0! !REF:Villano C3H6OOH1-2<=>C3H6+HO2 2.340E+010 0.770 15300.0 !#OUT SINEAD 0506 KWZ !C3H6+HO2<=>C3H6OOH1-2 1.000E+011 0.000 11000.0! #SINEAD, ADD 0506 KWZ !REF:Villano C3H6OOH1-3=>OH+CH2O+C2H4 2.890E+009 1.300 26700.0 C3H6OOH2-1<=>C2H3OOH+CH3 8.560E+010 0.850 30700.0 C3H6OOH1-2=>C2H4+CH2O+OH 1.310E+033 -7.010 48120.0 !REF:Miyoshi A/2 ! 080415A C3H6OOH1-2+O2<=>C3H6OOH1-2O2 1.744E+014 -0.816 -536.5 ! 0416 kwz !# SINEAD 0506 MOD KWZ 5E12 0 0! C3H6OOH1-3+O2<=>C3H6OOH1-3O2 3.433E+016 -1.627 198.7 ! 0416 KWZ C3H6OOH2-1+O2<=>C3H6OOH2-1O2 3.433E+016 -1.627 198.7! 0416 KWZ! #0507 MOD KWZ 5E12 0 0! !O2+C3H6OOH1-2<=>C3H6OOH1-2O2 1.0E11 0.0 0.0 !0512 ADD KWZ out 080415A !PLOG/ 0.01 3.53e+043 -10.6 5580.18/ !PLOG/ 0.1 1.73e+044 -10.5 7435.82/ !PLOG/ 1 5.07e+040 -9.11 7633.29/ !PLOG/ 10 4.23e+032 -6.42 5737/ !PLOG/ 100 6.65e+022 -3.28 2694.88/ !O2+C3H6OOH1-3<=>C3H6OOH1-3O2 1.0E11 0.0 0.0 !0512 ADD KWZ !PLOG/ 0.01 2.95e+042 -10.2 5862.36/ !PLOG/ 0.1 4.3e+042 -9.88 7526.86/ !PLOG/ 1 7.47e+036 -7.85 6724.35/ !PLOG/ 10 2.18e+027 -4.75 4026.17/ !PLOG/ 100 1.46e+018 -1.85 1005.84/ !O2+C3H6OOH2-1<=>C3H6OOH2-1O2 1.0E11 0.0 0.0 !0512 ADD KWZ !PLOG/ 0.01 1.15e+019 -3.42 -4037.27/ !PLOG/ 0.1 1.5e+027 -5.55 517.703/ !PLOG/ 1 4.1e+033 -7.19 4543.4/ !PLOG/ 10 5.85e+033 -6.97 6018.35/ !PLOG/ 100 6.87e+025 -4.35 4019.75/ !REF:Sharma 080415A C3H6OOH1-2O2<=>C3KET12+OH 6.000E+011 0.000 26400.0!2.441E+007 1.600 27900.0!#sinead, mod 0507 kwz C3H6OOH1-3O2<=>C3KET13+OH 7.500E+010 0.000 21400.0!5.188E+004 1.900 18800.0!#sinead, mod 0507 kwz C3H6OOH2-1O2<=>C3KET21+OH 3.000E+011 0.000 23850.0!2.763E+008 1.200 25700.0!#sinead, mod 0506 kwz !C3H6OOH1-2O2<=>C3KET12+OH 1.22E+007 1.600 27900.0! @12042015 !C3H6OOH1-3O2<=>C3KET13+OH 2.59E+004 1.900 18800.0 !Analogy to 1st isomerisations C3H6OOH1-2O2<=>C3H51-2,3OOH 2.917E+009 1.100 33500.0 C3H6OOH1-3O2<=>C3H52-1,3OOH 4.009E+008 1.100 30100.0 C3H6OOH2-1O2<=>C3H51-2,3OOH 3.566E+006 1.600 21000.0 !#sinead, mod 0507 kwz 1.125E+011 0.000 24400.0 ! !REF:Analogy to B-scission of QOOH, OUT 0509 KWZ !C3H51-2,3OOH<=>AC3H5OOH+HO2 7.930E+010 0.620 15500.0 !C3H52-1,3OOH<=>AC3H5OOH+HO2 2.340E+010 0.770 15300.0 !REF: BOZZELLI AND PITZ, 1993. SINEAD, MOD 0509 KWZ C3H51-2,3OOH<=>AC3H5OOH+HO2 2.560E+013 -0.490 17770.0 C3H52-1,3OOH<=>AC3H5OOH+HO2 1.150E+014 -0.630 17250.0 !Hydroperoxy cyclic ether formation C3H51-2,3OOH<=>C3H5O1-2OOH-3+OH 4.450E+009 0.860 10800.0! SINEAD, OUT 0507 KWZ C3H51-2,3OOH<=>C3H5O1-3OOH-2+OH 2.640E+009 0.710 18500.0! SINEAD, OUT 0507 KWZ C3H52-1,3OOH<=>C3H5O1-2OOH-3+OH 1.210E+009 1.050 11300.0! SINEAD, OUT 0507 KWZ C3H5O1-2OOH-3=>CH2CHO+CH2O+OH 1.000E+016 0.000 43000.0!0508 KWZ C3H5O1-3OOH-2=>CH2CHO+CH2O+OH 1.000E+016 0.000 43000.0!0508 KWZ !REF: !C3KET12=>CH3CHO+HCO+OH 1.000E+016 0.000 43000.0/rmv chongwen 240615 C3KET13=>CH2O+CH2CHO+OH 1.000E+016 0.000 43000.0 C3KET21=>CH2O+CH3CO+OH 1.000E+016 0.000 43000.0 !REF:ESTIMATE !REF: !REF:ACETALDEHYDE ANALOG C3H5O+O2<=>C2H3CHO+HO2 1.000E+012 0.000 6000.0 !REF:PITZ ESTIMATE C2H3OOH<=>CH2CHO+OH 8.400E+014 0.000 43000.0 !REF:!FLOWERS, M. C., J. CHEM. SOC. FAR. TRANS. I 73, 1927 (1977) C3H6O1-2<=>C2H4+CH2O 6.000E+014 0.000 60000.0 !REF:WESTBROOK ESTIMATE 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 !REF:WESTBROOK AND PITZ ESTIMATE (1983) C3H6O1-3<=>C2H4+CH2O 6.000E+014 0.000 60000.0 !REF:PITZ ESTIMATE 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 !REF: !NC3H7O2<=>C3H6+HO2 4.308E+036 -7.500 39510.0 NC3H7O2<=>C3H6+HO2 6.24E+08 1.25 29600!VLN 2011 !REF: ANALOGY WITH C2H4 C3H6+O<=>C2H5+HCO 7.450E+006 1.880 183.0 C3H6+O=>CH2CO+CH3+H 3.050E+006 1.880 183.0 C3H6+O=>CH3CHCO+H+H 3.050E+006 1.880 183.0 C3H6+O<=>C3H5-A+OH 5.240E+011 0.700 5884.0 C3H6+O<=>C3H5-S+OH 1.200E+011 0.700 8959.1 C3H6+O<=>C3H5-T+OH 6.030E+010 0.700 7632.0 C3H6+OH<=>C3H5-A+H2O 4.460E+006 2.072 1050.8 C3H6+OH<=>C3H5-S+H2O 1.860E+005 2.369 2502.0 C3H6+OH<=>C3H5-T+H2O 1.800E+006 1.979 2235.2 !REF:BILL !REF: REDUCED EA BY DIFFERENCE BETWEEN BD FOR SECONDARY ALKYL AND PRIMARY ALLYLIC WITH F<=>.2: 0.2(98.4-88.2)<=>.2*10.2<=>2.0 C3H6+CH3O<=>C3H5-A+CH3OH 8.400E+010 0.000 2600.0 !REF: C3 NUIG CALCULATION J.M C3H6+HO2<=>C3H5-S+H2O2 9.570E+002 3.059 20798.6 C3H6+HO2<=>C3H5-T+H2O2 1.560E+004 2.820 24427.9 !C3H6+HO2<=>IC3H7O2 1.050E-025 3.520 5109.0 !PLOG/ 0.0130 8.280E+054 -14.710 21141.0/ !PLOG/ 0.9869 1.170E+042 -10.250 18891.0/ !PLOG/ 9.8700 1.170E+038 -8.770 18811.0/ !PLOG/ 98.6900 5.570E+022 -3.910 13896.0/ IC3H7O2<=>C3H6+HO2 1.224E+09 1.28 30000 C3H6+HO2<=>C3H6OOH2-1 4.850E-021 2.650 11201.0 PLOG/ 0.0130 1.310E+013 -1.840 8561.0/ PLOG/ 0.9869 5.930E+017 -2.610 11533.0/ PLOG/ 9.8700 8.340E+024 -4.400 16440.0/ PLOG/ 98.6900 3.750E+023 -3.680 17965.0/ C3H6+HO2<=>C3H6O1-2+OH 1.130E+019 -1.680 23587.0 PLOG/ 0.0130 3.730E+003 2.640 11173.0/ PLOG/ 0.9869 1.780E+012 0.110 16137.0/ PLOG/ 9.8700 3.900E+017 -1.400 20077.0/ PLOG/ 98.6900 1.130E+019 -1.680 23587.0/ C3H6+HO2<=>IC3H7+O2 8.870E+022 -3.090 26586.0 PLOG/ 0.0130 1.020E+007 1.160 10273.0/ PLOG/ 0.9869 1.310E+020 -2.580 19078.0/ PLOG/ 9.8700 4.140E+028 -4.920 26212.0/ PLOG/ 98.6900 8.870E+022 -3.090 26586.0/ C3H6OOH2-1<=>C3H6O1-2+OH 6.910E+007 1.370 13373.0 PLOG/ 0.0130 2.660E+035 -8.360 18056.0/ PLOG/ 0.9869 1.960E+035 -7.660 20595.0/ PLOG/ 9.8700 2.240E+033 -6.750 21619.0/ PLOG/ 98.6900 8.480E+026 -4.580 20278.0/ C3H6+HO2<=>C3H5-A+H2O2 3.070E-002 4.403 13547.2 !REF:LASKIN ET AL IJCK 32 589-614 2000 !REF: CURRAN EST C3H6+H<=>NC3H7 1.000E+000 1.000 0.0 PLOG/ 0.0013 7.990E+081 -23.161 22239.0/ PLOG/ 0.0400 4.240E+068 -18.427 19665.0/ PLOG/ 1.0000 1.040E+049 -11.500 15359.0/ PLOG/ 10.0000 6.200E+041 -8.892 14637.0/ !PLOG/ 100.0000 -6.450E+031 -5.851 8177.8/ !#sinead, out 0506 kwz DUP C3H6+H<=>NC3H7 1.000E+000 1.000 0.0 PLOG/ 0.0013 1.850E+026 -5.830 3865.8/ PLOG/ 0.0400 2.820E+030 -6.490 5470.8/ PLOG/ 1.0000 3.780E+028 -5.570 5625.1/ PLOG/ 10.0000 1.460E+025 -4.280 5247.8/ PLOG/ 100.0000 7.240E+026 -4.210 6825.0/ !#sinead, out 0506 kwz !REF: Refit to one parameter to avoid problems with negative k ! #sinead, add 0506 kwz PLOG/ 100.0000 4.220E+027 -4.390 9345.8/ !#sinead, add 0506 kwz DUP C3H6+H<=>C2H4+CH3 1.000E+000 1.000 1.0 PLOG/ 0.0013 1.540E+009 1.350 2542.0/ PLOG/ 0.0400 7.880E+010 0.870 3599.6/ PLOG/ 1.0000 2.670E+012 0.470 5431.1/ PLOG/ 10.0000 9.250E+022 -2.600 12898.0/ PLOG/ 100.0000 1.320E+023 -2.420 16500.0/ DUP C3H6+H<=>C2H4+CH3 1.000E+000 1.000 1.0 PLOG/ 10.0000 1.240E+005 2.520 3679.1/ PLOG/ 100.0000 2.510E+003 2.910 3980.9/ DUP C3H6+H<=>IC3H7 1.000E+000 1.000 1.0 PLOG/ 0.0013 1.350E+044 -10.680 8196.4/ PLOG/ 0.0400 2.110E+057 -14.230 15147.0/ PLOG/ 1.0000 3.260E+061 -14.940 20161.0/ PLOG/ 10.0000 5.300E+056 -13.120 20667.0/ PLOG/ 100.0000 1.110E+050 -10.800 20202.0/ DUP C3H6+H<=>IC3H7 1.000E+000 1.000 1.0 PLOG/ 0.0013 2.170E+130 -32.580 136140.0/ PLOG/ 0.0400 2.250E+029 -5.840 4241.9/ PLOG/ 1.0000 1.060E+030 -5.630 5613.4/ PLOG/ 10.0000 6.110E+026 -4.440 5182.3/ PLOG/ 100.0000 2.730E+023 -3.260 4597.0/ DUP C2H4+CH3<=>NC3H7 1.000E+000 1.000 1.0 PLOG/ 0.0013 8.670E+048 -12.540 18206.0/ PLOG/ 0.0400 1.060E+049 -12.040 20001.0/ PLOG/ 1.0000 7.670E+047 -11.170 22366.0/ PLOG/ 10.0000 1.810E+045 -10.030 23769.0/ PLOG/ 100.0000 2.040E+040 -8.250 24214.0/ DUP C2H4+CH3<=>NC3H7 1.000E+000 1.000 1.0 PLOG/ 0.0013 1.120E+043 -11.300 13080.0/ PLOG/ 0.0400 7.280E+039 -9.880 13164.0/ PLOG/ 1.0000 2.600E+033 -7.460 12416.0/ PLOG/ 10.0000 3.850E+027 -5.380 11455.0/ PLOG/ 100.0000 1.660E+021 -3.170 10241.0/ DUP C3H6+H<=>C3H5-A+H2 3.644E+005 2.455 4361.2 C3H6+H<=>C3H5-T+H2 1.498E+002 3.381 8909.5 C3H6+H<=>C3H5-S+H2 5.101E+002 3.234 12357.0 DUP C3H6+H<=>C3H5-S+H2 3.969E+002 3.252 12007.0 DUP C2H4+CH3<=>C2H3+CH4 9.760E+002 2.947 15148.0 DUP C2H4+CH3<=>C2H3+CH4 8.130E-005 4.417 8835.8 DUP !REF:LASKIN ET AL IJCK 32 589-614 2000 !REF:ORIGINAL:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325 3346 C3H5-A+HO2<=>C3H5O+OH 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.020E+013 -0.158 -1417.0/ PLOG/ 0.1000 4.980E+014 -0.642 -349.1/ PLOG/ 1.0000 7.770E+017 -1.520 2379.2/ PLOG/ 10.0000 2.930E+015 -0.684 3615.3/ PLOG/ 100.0000 1.640E+004 2.740 1144.4/ C3H5-A+HO2<=>AC3H5OOH 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.910E+031 -7.230 1336.2/ PLOG/ 0.1000 6.310E+042 -10.300 5568.9/ PLOG/ 1.0000 1.030E+045 -10.600 7851.5/ PLOG/ 10.0000 2.790E+037 -7.920 6497.9/ PLOG/ 100.0000 1.440E+032 -6.010 6053.6/ C3H5-A+HO2<=>C2H3CHO+H2O 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.090E+000 3.010 -3421.1/ PLOG/ 0.1000 6.350E+001 2.500 -2341.4/ PLOG/ 1.0000 6.050E+005 1.390 595.1/ PLOG/ 10.0000 3.100E+005 1.590 2677.6/ PLOG/ 100.0000 5.070E-005 4.590 927.5/ AC3H5OOH<=>C2H3CHO+H2O 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.990E+050 -12.700 53531.9/ PLOG/ 0.1000 4.720E+047 -11.500 54360.9/ PLOG/ 1.0000 1.500E+040 -8.840 53179.2/ PLOG/ 10.0000 2.540E+028 -5.000 49919.4/ PLOG/ 100.0000 1.480E+016 -1.120 45949.3/ AC3H5OOH<=>C3H5O+OH 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.490E+058 -13.900 54266.9/ PLOG/ 0.1000 1.800E+054 -12.400 54193.8/ PLOG/ 1.0000 3.360E+046 -9.810 52468.5/ PLOG/ 10.0000 2.390E+036 -6.540 49429.0/ PLOG/ 100.0000 1.280E+027 -3.610 46333.1/ C3H5O<=>C2H3+CH2O 1.000E+011 0.000 0.0 PLOG/ 0.0010 7.260E+006 0.182 17815.5/ PLOG/ 0.0100 6.970E+016 -2.500 20878.7/ PLOG/ 0.1000 6.640E+023 -4.230 23565.0/ PLOG/ 1.0000 1.070E+026 -4.560 24622.9/ PLOG/ 10.0000 6.500E+029 -5.370 26645.0/ PLOG/ 100.0000 4.630E+031 -5.590 28915.3/ PLOG/ 1000.0000 8.520E+025 -3.610 27863.4/ C3H5O<=>C2H3OCH2 1.000E+011 0.000 0.0 PLOG/ 0.0010 3.170E+020 -4.150 12121.3/ PLOG/ 0.0100 4.790E+024 -5.030 14606.1/ PLOG/ 0.1000 1.900E+026 -5.160 16124.4/ PLOG/ 1.0000 1.510E+028 -5.400 18165.4/ PLOG/ 10.0000 2.420E+028 -5.170 19691.2/ PLOG/ 100.0000 5.570E+024 -3.860 19395.2/ PLOG/ 1000.0000 1.350E+018 -1.730 17386.5/ C3H5O<=>CH2CH2CHO 1.000E+011 0.000 0.0 PLOG/ 0.0010 5.250E-049 15.500 -15639.9/ PLOG/ 0.0100 1.460E-088 27.600 -35995.0/ PLOG/ 0.1000 4.440E-022 8.380 -3819.0/ PLOG/ 1.0000 6.230E+012 -1.440 10829.2/ PLOG/ 10.0000 3.480E+042 -9.910 25297.9/ PLOG/ 100.0000 1.880E+038 -8.160 25974.5/ PLOG/ 1000.0000 1.670E+021 -2.740 20337.7/ C3H5O<=>C2H3CHO+H 1.000E+011 0.000 0.0 PLOG/ 0.0010 3.000E+015 -2.310 14667.9/ PLOG/ 0.0100 1.500E+022 -3.960 18283.0/ PLOG/ 0.1000 1.950E+023 -3.990 19143.3/ PLOG/ 1.0000 1.150E+025 -4.240 20311.2/ PLOG/ 10.0000 1.760E+028 -4.890 22765.2/ PLOG/ 100.0000 1.410E+027 -4.280 23770.6/ PLOG/ 1000.0000 2.570E+020 -2.060 22040.1/ C3H5O<=>C2H4+HCO 1.000E+011 0.000 0.0 PLOG/ 0.0010 6.620E+016 -2.840 13197.0/ PLOG/ 0.0100 1.260E+020 -3.530 15469.2/ PLOG/ 0.1000 2.130E+021 -3.640 16584.5/ PLOG/ 1.0000 1.070E+024 -4.160 18985.0/ PLOG/ 10.0000 8.420E+025 -4.400 22382.6/ PLOG/ 100.0000 1.860E+021 -2.730 23658.8/ PLOG/ 1000.0000 4.750E+008 1.140 20922.5/ C2H3OCH2<=>C2H3+CH2O 1.000E+011 0.000 0.0 PLOG/ 0.0010 3.300E+009 -0.638 19747.8/ PLOG/ 0.0100 3.360E+021 -3.900 23945.2/ PLOG/ 0.1000 2.910E+029 -5.900 27249.7/ PLOG/ 1.0000 1.830E+034 -6.940 30690.4/ PLOG/ 10.0000 9.720E+033 -6.500 33002.5/ PLOG/ 100.0000 2.680E+027 -4.260 33305.6/ PLOG/ 1000.0000 8.810E+014 -0.326 31553.1/ C2H3OCH2<=>CH2CH2CHO 1.000E+011 0.000 0.0 PLOG/ 0.0010 8.010E-092 27.800 -37321.2/ PLOG/ 0.0100 7.780E-011 3.700 -2766.9/ PLOG/ 0.1000 5.110E+015 -2.760 15937.6/ PLOG/ 1.0000 4.480E+025 -5.200 21532.2/ PLOG/ 10.0000 3.970E+034 -7.410 28116.9/ PLOG/ 100.0000 5.620E+022 -3.560 25806.7/ PLOG/ 1000.0000 2.510E+020 -2.630 29288.4/ C2H3OCH2<=>C2H3CHO+H 1.000E+011 0.000 0.0 PLOG/ 0.0010 4.930E+024 -5.050 20108.4/ PLOG/ 0.0100 2.140E+028 -5.800 22219.4/ PLOG/ 0.1000 1.930E+032 -6.640 25108.2/ PLOG/ 1.0000 8.600E+034 -7.110 28209.1/ PLOG/ 10.0000 2.170E+034 -6.640 30647.6/ PLOG/ 100.0000 4.170E+028 -4.710 31231.9/ PLOG/ 1000.0000 3.980E+018 -1.620 30129.8/ C2H3OCH2<=>C2H4+HCO 1.000E+011 0.000 0.0 PLOG/ 0.0010 8.230E+026 -5.840 19356.9/ PLOG/ 0.0100 1.320E+029 -6.210 21293.6/ PLOG/ 0.1000 3.470E+032 -6.960 24197.3/ PLOG/ 1.0000 1.440E+036 -7.760 28007.8/ PLOG/ 10.0000 9.720E+037 -8.020 32394.6/ PLOG/ 100.0000 2.430E+031 -5.810 34295.8/ PLOG/ 1000.0000 3.730E+014 -0.726 32008.3/ CH2CH2CHO<=>C2H3+CH2O 1.000E+011 0.000 0.0 PLOG/ 0.0010 6.890E-069 21.500 2638.0/ PLOG/ 0.0100 5.340E-033 11.100 16749.1/ PLOG/ 0.1000 6.110E+026 -6.010 44116.7/ PLOG/ 1.0000 8.040E+035 -8.310 46919.7/ PLOG/ 10.0000 5.520E+040 -9.190 50508.7/ PLOG/ 100.0000 5.850E+035 -7.180 52038.4/ PLOG/ 1000.0000 1.930E+019 -1.940 48440.0/ CH2CH2CHO<=>C2H3CHO+H 1.000E+011 0.000 0.0 PLOG/ 0.0010 1.610E+010 -1.240 32371.3/ PLOG/ 0.0100 5.840E+015 -2.610 32878.4/ PLOG/ 0.1000 3.640E+023 -4.600 34275.3/ PLOG/ 1.0000 7.580E+031 -6.630 37895.4/ PLOG/ 10.0000 2.860E+032 -6.300 39990.7/ PLOG/ 100.0000 1.570E+023 -3.140 38011.7/ PLOG/ 1000.0000 4.520E+012 0.214 34570.5/ CH2CH2CHO<=>C2H4+HCO 1.000E+011 0.000 0.0 PLOG/ 0.0010 2.900E+032 -7.240 25687.5/ PLOG/ 0.0100 5.300E+033 -7.280 27100.6/ PLOG/ 0.1000 2.000E+035 -7.410 29027.3/ PLOG/ 1.0000 1.010E+034 -6.700 30018.1/ PLOG/ 10.0000 9.760E+027 -4.630 28923.9/ PLOG/ 100.0000 2.110E+019 -1.850 26239.8/ PLOG/ 1000.0000 1.590E+013 0.063 24086.3/ C2H3+CH2O<=>C2H3CHO+H 1.000E+011 0.000 0.0 PLOG/ 0.0010 2.600E+004 2.260 1510.3/ PLOG/ 0.0100 5.130E+004 2.170 1675.5/ PLOG/ 0.1000 3.990E+005 1.910 2218.3/ PLOG/ 1.0000 1.750E+007 1.450 3428.0/ PLOG/ 10.0000 1.350E+009 0.933 5173.0/ PLOG/ 100.0000 2.240E+011 0.357 8001.3/ PLOG/ 1000.0000 6.010E+005 2.090 7895.6/ C2H3+CH2O<=>C2H4+HCO 1.000E+011 0.000 0.0 PLOG/ 0.0010 1.110E+007 1.090 1807.2/ PLOG/ 0.0100 2.470E+007 0.993 1994.9/ PLOG/ 0.1000 2.470E+008 0.704 2596.2/ PLOG/ 1.0000 1.420E+010 0.209 3934.2/ PLOG/ 10.0000 3.450E+013 -0.726 6944.3/ PLOG/ 100.0000 3.310E+014 -0.866 10965.7/ PLOG/ 1000.0000 1.650E+001 3.170 9399.8/ !REF: ESTIMATE C3 NUIG S. M. BURKE C3H6+O2<=>C3H5-A+HO2 5.960E+019 -1.670 46192.1 C3H6+O2<=>C3H5-S+HO2 2.000E+013 0.000 62270.0 C3H6+O2<=>C3H5-T+HO2 1.000E+013 0.000 58770.0 !REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) 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 !REF:!ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) C3H6+C2H5<=>C3H5-A+C2H6 1.000E+011 0.000 9800.0 !REF:ANALOGY TO C3H6+HO2 C3H6+CH3O2<=>C3H5-A+CH3O2H 7.680E-002 4.403 13547.2 C3H6+CH3CO3<=>C3H5-A+CH3CO3H 7.680E-002 4.403 13547.2 !REF: !REF:ANALOGY TO C3H6+HO2 C3H6+C2H5O2<=>C3H5-A+C2H5O2H 7.680E-002 4.403 13547.2 C3H6+NC3H7O2<=>C3H5-A+NC3H7O2H 7.680E-002 4.403 13547.2 C3H6+IC3H7O2<=>C3H5-A+IC3H7O2H 7.680E-002 4.403 13547.2 !REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040 11053 C3H6+OH<=>C3H5OH+H 2.290E+013 0.070 10580.0 PLOG/ 0.0013 2.670E+013 0.050 10611.0/ PLOG/ 0.0100 2.750E+013 0.050 10623.0/ PLOG/ 0.0130 2.870E+013 0.040 10634.0/ PLOG/ 0.0250 1.590E+014 -0.160 11125.0/ PLOG/ 0.1000 3.100E+014 -0.220 11407.0/ PLOG/ 0.1315 3.780E+014 -0.240 11458.0/ PLOG/ 1.0000 9.150E+007 1.420 10087.0/ PLOG/ 10.0000 3.660E+005 2.140 10410.0/ PLOG/ 100.0000 8.190E+002 2.840 10481.0/ C3H6+OH<=>C2H3OH+CH3 1.290E+006 1.650 1233.0 PLOG/ 0.0013 1.290E+006 1.650 1233.0/ PLOG/ 0.0100 1.820E+004 2.100 1162.0/ PLOG/ 0.0130 2.040E+003 2.480 1128.0/ PLOG/ 0.0250 2.880E+002 2.800 1152.0/ PLOG/ 0.1000 1.400E+001 3.210 1208.0/ PLOG/ 0.1315 7.710E+000 3.290 1216.0/ PLOG/ 1.0000 1.130E+004 2.500 3238.0/ PLOG/ 10.0000 2.410E+019 -1.740 13107.0/ PLOG/ 100.0000 3.300E-001 3.700 3665.0/ C3H6+OH<=>IC3H5OH+H 2.870E+000 2.920 625.0 PLOG/ 0.0013 2.870E+000 2.920 625.0/ PLOG/ 0.0100 4.840E-001 2.980 704.0/ PLOG/ 0.0130 3.130E-001 3.040 721.0/ PLOG/ 0.0250 9.330E-003 3.620 677.0/ PLOG/ 0.1000 4.640E-005 4.480 687.0/ PLOG/ 0.1315 2.710E-005 4.560 707.0/ PLOG/ 1.0000 7.650E-007 5.050 874.0/ PLOG/ 10.0000 2.640E+015 -0.800 12728.0/ PLOG/ 100.0000 4.870E-004 4.320 4020.0/ !C3H6+OH<=>SC3H5OH+H 2.870E+000 2.920 625.0 !SAME WITH IC3H5OH+H !PLOG/ 0.0013 2.870E+000 2.920 625.0/ !PLOG/ 0.0100 4.840E-001 2.980 704.0/ !PLOG/ 0.0130 3.130E-001 3.040 721.0/ !PLOG/ 0.0250 9.330E-003 3.620 677.0/ !PLOG/ 0.1000 4.640E-005 4.480 687.0/ !PLOG/ 0.1315 2.710E-005 4.560 707.0/ !PLOG/ 1.0000 7.650E-007 5.050 874.0/ !PLOG/ 10.0000 2.640E+015 -0.800 12728.0/ !PLOG/ 100.0000 4.870E-004 4.320 4020.0/ C3H6+OH<=>SC3H5OH+H 2.870E+000 2.920 625.0 ! SINEAD, MOD 0509 KWZ PLOG/ 0.0013 3.470E+006 1.530 4288.0/ PLOG/ 0.0100 1.080E+007 1.340 4576.0/ PLOG/ 0.0130 9.760E+006 1.330 4589.0/ PLOG/ 0.0250 5.140E+006 1.360 4594.0/ PLOG/ 0.1000 3.130E+005 1.690 4603.0/ PLOG/ 0.1315 1.390E+005 1.800 4603.0/ PLOG/ 1.0000 1.030E+002 2.830 4530.0/ PLOG/ 10.0000 3.400E-002 3.890 4390.0/ PLOG/ 100.0000 4.460E-006 5.030 4132.0/ C3H6+OH<=>CH3CHO+CH3 6.930E+005 1.490 -536.0 PLOG/ 0.0013 6.930E+005 1.490 -536.0/ PLOG/ 0.0100 5.940E+003 2.010 -560.0/ PLOG/ 0.0130 1.100E+003 2.220 -680.0/ PLOG/ 0.0250 1.070E+002 2.500 -759.0/ PLOG/ 0.1000 7.830E-001 3.100 -919.0/ PLOG/ 0.1315 3.070E-001 3.220 -946.0/ PLOG/ 1.0000 3.160E-004 4.050 -1144.0/ PLOG/ 10.0000 7.590E-006 4.490 -680.0/ PLOG/ 100.0000 5.450E-005 4.220 1141.0/ C3H6+OH<=>C3H6OH1-2 5.100E+054 -20.700 32402.0 PLOG/ 0.0013 2.300E+078 -20.700 32402.0/ PLOG/ 0.0100 2.740E+077 -20.000 33874.0/ PLOG/ 0.0130 1.070E+076 -19.580 32874.0/ PLOG/ 0.0250 3.680E+073 -18.790 31361.0/ PLOG/ 0.1000 1.040E+068 -17.010 27909.0/ PLOG/ 0.1315 7.230E+066 -16.640 27162.0/ PLOG/ 1.0000 1.950E+059 -14.170 23079.0/ PLOG/ 10.0000 7.580E+053 -12.230 22976.0/ PLOG/ 100.0000 1.430E+048 -10.230 23772.0/ DUP C3H6+OH<=>C3H6OH1-2 1.420E+036 -15.840 11594.0 PLOG/ 0.0013 6.410E+059 -15.840 11594.0/ PLOG/ 0.0100 7.280E+059 -15.510 12898.0/ PLOG/ 0.0130 2.790E+059 -15.340 12913.0/ PLOG/ 0.0250 2.650E+058 -14.930 12936.0/ PLOG/ 0.1000 1.350E+056 -14.040 12945.0/ PLOG/ 0.1315 3.980E+055 -13.850 12887.0/ PLOG/ 1.0000 1.550E+050 -12.040 11493.0/ PLOG/ 10.0000 6.410E+041 -9.350 8921.0/ PLOG/ 100.0000 2.300E+032 -6.310 6088.0/ DUP C3H6+OH<=>C3H6OH2-1 5.100E+054 -20.700 32402.0 PLOG/ 0.0013 2.140E+059 -15.840 11594.0/ PLOG/ 0.0100 2.430E+059 -15.510 12898.0/ PLOG/ 0.0130 9.300E+058 -15.340 12913.0/ PLOG/ 0.0250 8.830E+057 -14.930 12936.0/ PLOG/ 0.1000 4.500E+055 -14.040 12945.0/ PLOG/ 0.1315 1.330E+055 -13.850 12887.0/ PLOG/ 1.0000 5.180E+049 -12.040 11493.0/ PLOG/ 10.0000 2.140E+041 -9.350 8921.0/ PLOG/ 100.0000 7.650E+031 -6.310 6088.0/ DUP C3H6+OH<=>C3H6OH2-1 1.420E+036 -15.840 11594.0 PLOG/ 0.0013 7.680E+077 -20.700 32402.0/ PLOG/ 0.0100 9.130E+076 -20.000 33874.0/ PLOG/ 0.0130 3.550E+075 -19.580 32874.0/ PLOG/ 0.0250 1.230E+073 -18.790 31361.0/ PLOG/ 0.1000 3.450E+067 -17.010 27909.0/ PLOG/ 0.1315 2.410E+066 -16.640 27162.0/ PLOG/ 1.0000 6.500E+058 -14.170 23079.0/ PLOG/ 10.0000 2.530E+053 -12.230 22976.0/ PLOG/ 100.0000 4.780E+047 -10.230 23772.0/ DUP !!!!!!!!!!!!!!!!!!BEGIN OF FIRST & SECOND O2 ADDITION !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! FIRST AND SECOND O2 ADDITION OF PROPENE + OH ANALOGY FROM ISOBUTENE + OH ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. C3H6OH1-2+O2<=>TQJC3H6OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 1.05E+114 -33.81 24741/ PLOG/ 0.01 2.13E+114 -33.44 26448/ PLOG/ 0.1 1.62E+110 -31.75 26612/ PLOG/ 1 6.00E+101 -28.79 25197/ PLOG/ 10 5.36E+89 -24.76 22402/ PLOG/ 40 1.55E+81 -21.95 20197/ PLOG/ 100 1.51E+75 -20 18578/ PLOG/ 200 3.16E+70 -18.48 17287/ C3H6OH1-2+O2<=>C3H5OH+HO2 1.420E+036 -15.840 11594.0 PLOG/ 0.001 1.21E+26 -5.09 5755/ PLOG/ 0.01 1.41E+31 -6.55 8781/ PLOG/ 0.1 5.08E+34 -7.53 11702/ PLOG/ 1 1.67E+34 -7.27 13418/ PLOG/ 10 2.82E+28 -5.41 13318/ PLOG/ 40 2.50E+22 -3.52 12314/ PLOG/ 100 2.82E+17 -1.99 11286/ PLOG/ 200 1.93E+13 -0.71 10340/ DUP C3H6OH1-2+O2<=>C3H5OH+HO2 1.420E+036 -15.840 11594.0 PLOG/ 0.001 2.45E+21 -4.19 6837/ PLOG/ 0.01 1.40E+30 -6.75 11554/ PLOG/ 0.1 9.11E+39 -9.56 17834/ PLOG/ 1 5.16E+42 -10.17 22412/ PLOG/ 10 6.07E+32 -6.94 22738/ PLOG/ 40 3.88E+20 -3.14 20677/ PLOG/ 100 3.32E+10 -0.03 18552/ PLOG/ 200 1.22E+02 2.57 16623/ DUP C3H6OH1-2+O2<=>SC3H5OH+HO2 1.420E+036 -15.840 11594.0 PLOG/ 0.001 1.26E+25 -4.69 5755/ PLOG/ 0.01 1.44E+30 -6.15 8785/ PLOG/ 0.1 4.78E+33 -7.11 11695/ PLOG/ 1 1.40E+33 -6.84 13395/ PLOG/ 10 2.12E+27 -4.96 13277/ PLOG/ 40 1.78E+21 -3.07 12265/ PLOG/ 100 1.97E+16 -1.53 11234/ PLOG/ 200 1.32E+12 -0.25 10285/ DUP C3H6OH1-2+O2<=>SC3H5OH+HO2 1.420E+036 -15.840 11594.0 PLOG/ 0.001 3.22E+23 -4.69 5341/ PLOG/ 0.01 4.80E+28 -6.18 8461/ PLOG/ 0.1 1.71E+32 -7.16 11410/ PLOG/ 1 1.53E+32 -7.02 13378/ PLOG/ 10 5.55E+29 -6.14 15100/ PLOG/ 40 1.72E+26 -4.97 15849/ PLOG/ 100 4.46E+21 -3.51 15644/ PLOG/ 200 5.06E+16 -1.96 14979/ DUP C3H6OH1-2+O2<=>TQC3H6OI 1.420E+036 -15.840 11594.0 PLOG/ 0.001 6.36E+104 -33.74 22390/ PLOG/ 0.01 7.96E+103 -33.01 22966/ PLOG/ 0.1 6.99E+96 -30.48 20584/ PLOG/ 1 1.04E+88 -27.47 16629/ PLOG/ 10 3.13E+96 -29.62 20346/ PLOG/ 40 2.79E+105 -32.04 24971/ PLOG/ 100 4.64E+109 -33.12 27657/ PLOG/ 200 2.06E+111 -33.48 29197/ C3H6OH1-2+O2<=>CH3CHO+CH2O+OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 3.03E+37 -8.35 6940/ PLOG/ 0.01 1.07E+42 -9.64 9965/ PLOG/ 0.1 9.22E+43 -10.12 12427/ PLOG/ 1 1.14E+42 -9.42 13806/ PLOG/ 10 1.80E+38 -8.13 15131/ PLOG/ 40 1.61E+34 -6.8 15691/ PLOG/ 100 7.00E+29 -5.41 15552/ PLOG/ 200 3.74E+25 -4.06 15118/ C3H6OH1-2+O2<=>QC3H5OHP 1.420E+036 -15.840 11594.0 PLOG/ 0.001 1.18E+118 -37.6 26229 / PLOG/ 0.01 1.91E+131 -40.73 34079/ PLOG/ 0.1 5.81E+138 -42.17 40750/ PLOG/ 1 5.05E+134 -40.19 43580/ PLOG/ 10 2.07E+117 -34.26 41516/ PLOG/ 40 1.71E+101 -29.04 38094/ PLOG/ 100 1.25E+89 -25.15 35203/ PLOG/ 200 2.98E+79 -22.09 32802/ C3H6OH1-2+O2<=>CY(COC)COH+OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 2.11E+18 -2.87 6870/ PLOG/ 0.01 3.02E+27 -5.54 11842/ PLOG/ 0.1 1.36E+37 -8.29 18165/ PLOG/ 1 1.21E+39 -8.66 22517/ PLOG/ 10 1.53E+28 -5.13 22530/ PLOG/ 40 2.72E+15 -1.16 20283/ PLOG/ 100 1.06E+05 2.06 18044/ PLOG/ 200 2.30E-04 4.73 16037/ C3H6OH1-2+O2<=>TQC3H5OHI 1.420E+036 -15.840 11594.0 PLOG/ 0.001 1.76E+53 -19.87 9019/ PLOG/ 0.01 4.68E+67 -23.92 11892/ PLOG/ 0.1 2.07E+91 -30.58 17347/ PLOG/ 1 2.84E+100 -32.4 20041/ PLOG/ 10 1.16E+115 -35.81 27656/ PLOG/ 40 4.87E+123 -37.83 33314/ PLOG/ 100 7.95E+124 -37.82 35683/ PLOG/ 200 4.58E+122 -36.86 36374/ C3H6OH1-2+O2<=>CCY(COC)OH+OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 1.42E+32 -6.95 6210/ PLOG/ 0.01 5.19E+36 -8.24 9233/ PLOG/ 0.1 5.77E+38 -8.76 11715/ PLOG/ 1 2.86E+36 -7.95 12823/ PLOG/ 10 1.37E+32 -6.51 13646/ PLOG/ 40 2.15E+29 -5.56 14541/ PLOG/ 100 1.20E+26 -4.51 14778/ PLOG/ 200 3.31E+22 -3.37 14606/ TQJC3H6OH<=>C3H5OH+HO2 1.420E+036 -15.840 11594.0 PLOG/ 0.001 9.73E+65 -18.5 42975/ PLOG/ 0.01 1.04E+64 -17.25 44419/ PLOG/ 0.1 7.90E+59 -15.59 44504/ PLOG/ 1 9.35E+53 -13.49 43566/ PLOG/ 10 4.13E+44 -10.39 41279/ PLOG/ 40 6.57E+38 -8.49 39745/ PLOG/ 100 8.32E+34 -7.23 38675/ PLOG/ 200 9.46E+31 -6.28 37849/ DUP TQJC3H6OH<=>C3H5OH+HO2 1.420E+036 -15.840 11594.0 PLOG/ 0.001 5.27E+64 -18 42872/ PLOG/ 0.01 4.82E+62 -16.74 44284/ PLOG/ 0.1 3.42E+58 -15.07 44348/ PLOG/ 1 4.05E+52 -12.97 43402/ PLOG/ 10 1.93E+43 -9.88 41120/ PLOG/ 40 3.28E+37 -7.99 39593/ PLOG/ 100 4.35E+33 -6.74 38527/ PLOG/ 200 5.13E+30 -5.79 37706/ DUP TQJC3H6OH<=>TQC3H6OI 1.420E+036 -15.840 11594.0 PLOG/ 0.001 3.78E+50 -12.91 31539/ PLOG/ 0.01 1.42E+45 -10.94 30864/ PLOG/ 0.1 1.50E+40 -9.21 29932/ PLOG/ 1 3.12E+35 -7.64 28864/ PLOG/ 10 2.73E+29 -5.67 27243/ PLOG/ 40 8.88E+25 -4.54 26272/ PLOG/ 100 4.60E+23 -3.8 25622/ PLOG/ 200 9.08E+21 -3.25 25131/ TQJC3H6OH<=>QC3H5OHP 1.420E+036 -15.840 11594.0 PLOG/ 0.001 9.16E+62 -18.02 45297/ PLOG/ 0.01 2.56E+62 -17.1 47393/ PLOG/ 0.1 1.25E+59 -15.61 47984/ PLOG/ 1 1.97E+53 -13.49 47281/ PLOG/ 10 1.91E+43 -10.15 44926/ PLOG/ 40 7.68E+36 -8.05 43267/ PLOG/ 100 3.49E+32 -6.64 42089/ PLOG/ 200 1.77E+29 -5.57 41173/ TQJC3H6OH<=>TQC3H5OHI 1.420E+036 -15.840 11594.0 PLOG/ 0.001 9.57E+58 -15.99 38293/ PLOG/ 0.01 7.27E+54 -14.25 38593/ PLOG/ 0.1 8.30E+49 -12.44 38031/ PLOG/ 1 1.90E+44 -10.51 36905/ PLOG/ 10 2.18E+36 -7.9 34865/ PLOG/ 40 4.10E+31 -6.36 33581/ PLOG/ 100 3.00E+28 -5.35 32704/ PLOG/ 200 1.34E+26 -4.59 32035/ TQC3H6OI<=>CH3CHO+CH2O+OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 8.09E+38 -9.91 19096/ PLOG/ 0.01 9.09E+39 -9.93 19135/ PLOG/ 0.1 1.89E+41 -10.02 19407/ PLOG/ 1 7.47E+23 -4.1 14658/ PLOG/ 10 2.95E+33 -6.75 18685/ PLOG/ 40 4.24E+36 -7.56 20307/ PLOG/ 100 7.83E+36 -7.54 20747/ PLOG/ 200 7.63E+35 -7.17 20641/ QC3H5OHP<=>C3H5OH+HO2 1.420E+036 -15.840 11594.0 PLOG/ 0.001 3.29E+57 -15.64 28576/ PLOG/ 0.01 9.65E+58 -15.75 29927/ PLOG/ 0.1 2.19E+50 -12.66 28547/ PLOG/ 1 1.67E+49 -12.05 29204/ PLOG/ 10 7.08E+40 -9.26 27188/ PLOG/ 40 1.32E+30 -5.82 24071/ PLOG/ 100 1.15E+30 -5.8 24053/ PLOG/ 200 1.12E+30 -5.8 24050/ QC3H5OHP<=>CY(COC)COH+OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 1.11E+51 -12.97 28497/ PLOG/ 0.01 5.58E+51 -12.87 29529/ PLOG/ 0.1 3.03E+44 -10.28 28326/ PLOG/ 1 1.42E+44 -9.98 28986/ PLOG/ 10 9.69E+37 -7.93 27491/ PLOG/ 40 5.90E+29 -5.3 25095/ PLOG/ 100 5.27E+29 -5.29 25081/ PLOG/ 200 5.15E+29 -5.28 25078/ TQC3H5OHI<=>CCY(COC)OH+OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 1.10E+31 -7.21 14640/ PLOG/ 0.01 1.37E+32 -7.24 14716/ PLOG/ 0.1 3.34E+33 -7.35 15127/ PLOG/ 1 1.86E+23 -3.68 12864/ PLOG/ 10 9.88E+31 -6.23 16040/ PLOG/ 40 1.25E+34 -6.78 17056/ PLOG/ 100 7.73E+33 -6.67 17176/ PLOG/ 200 2.13E+33 -6.45 17170/ TQC3H5OHI<=>SC3H5OH+HO2 1.420E+036 -15.840 11594.0 PLOG/ 0.001 6.01E+27 -7.27 14658/ PLOG/ 0.01 7.78E+28 -7.3 14733/ PLOG/ 0.1 3.27E+30 -7.48 15191/ PLOG/ 1 2.81E+17 -2.82 12336/ PLOG/ 10 1.92E+26 -5.22 16146/ PLOG/ 40 7.61E+27 -5.49 17483/ PLOG/ 100 1.91E+26 -4.86 17429/ PLOG/ 200 2.94E+24 -4.18 17285/ C3H6OH2-1+O2<=>IQJC3H6OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 3.34E+111 -32.67 25143/ PLOG/ 0.01 4.84E+107 -31.05 25460/ PLOG/ 0.1 2.41E+100 -28.42 24474/ PLOG/ 1 4.55E+89 -24.78 22176/ PLOG/ 10 1.14E+76 -20.31 18721/ PLOG/ 40 9.25E+66 -17.35 16238/ PLOG/ 100 6.20E+60 -15.36 14499/ PLOG/ 200 1.30E+56 -13.86 13159/ C3H6OH2-1+O2<=>IC2H4OHCHO+OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 1.59E+15 -1.63 8947/ PLOG/ 0.01 5.07E+20 -3.24 11938/ PLOG/ 0.1 5.00E+25 -4.66 15251/ PLOG/ 1 3.18E+26 -4.79 17388/ PLOG/ 10 6.00E+20 -2.95 17297/ PLOG/ 40 1.70E+14 -0.91 16099/ PLOG/ 100 7.91E+08 0.73 14913/ PLOG/ 200 3.03E+04 2.08 13854/ C3H6OH2-1+O2<=>IQC3H6OT 1.420E+036 -15.840 11594.0 PLOG/ 0.001 1.12E+102 -32.4 23496/ PLOG/ 0.01 4.23E+95 -30.04 22067/ PLOG/ 0.1 3.45E+83 -26.08 17114/ PLOG/ 1 8.16E+82 -25.61 16198/ PLOG/ 10 1.04E+97 -29.54 22648/ PLOG/ 40 7.25E+103 -31.42 26487/ PLOG/ 100 2.48E+106 -32.06 28397/ PLOG/ 200 1.39E+107 -32.2 29446/ C3H6OH2-1+O2<=>CH3CHO+CH2O+OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 4.39E+48 -11.88 11603/ PLOG/ 0.01 9.82E+50 -12.49 14143/ PLOG/ 0.1 3.43E+49 -11.94 15561/ PLOG/ 1 2.43E+45 -10.56 16415/ PLOG/ 10 4.98E+39 -8.68 17473/ PLOG/ 40 7.99E+33 -6.83 17502/ PLOG/ 100 1.02E+29 -5.28 17165/ PLOG/ 200 7.18E+24 -3.99 16747/ C3H6OH2-1+O2<=>CH3+CHOCH2OOH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 2.91E+40 -9.23 10830/ PLOG/ 0.01 9.66E+43 -10.2 13698/ PLOG/ 0.1 1.34E+44 -10.13 15661/ PLOG/ 1 2.57E+41 -9.18 17047/ PLOG/ 10 1.82E+36 -7.46 18330/ PLOG/ 40 8.82E+29 -5.44 18205/ PLOG/ 100 1.74E+24 -3.65 17600/ PLOG/ 200 2.16E+19 -2.12 16925/ C3H6OH2-1+O2<=>IQC3H5OHPJ 1.420E+036 -15.840 11594.0 PLOG/ 0.001 1.03E+115 -35.13 25407/ PLOG/ 0.01 1.10E+129 -38.89 32891/ PLOG/ 0.1 5.15E+135 -40.38 38573/ PLOG/ 1 7.27E+129 -38.13 39933/ PLOG/ 10 4.50E+112 -32.49 37045/ PLOG/ 40 7.72E+97 -27.79 33612/ PLOG/ 100 5.17E+86 -24.26 30799/ PLOG/ 200 4.70E+77 -21.41 28440/ C3H6OH2-1+O2<=>C2H3OH+CH2O+OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 5.10E+24 -4.31 13009/ PLOG/ 0.01 6.91E+33 -6.97 17935/ PLOG/ 0.1 1.74E+41 -9.03 23613/ PLOG/ 1 2.26E+36 -7.32 25633/ PLOG/ 10 3.15E+17 -1.4 22782/ PLOG/ 40 9.35E+00 3.71 19114/ PLOG/ 100 5.59E-12 7.46 16156/ PLOG/ 200 1.27E-21 10.41 13733/ C3H6OH2-1+O2<=>CY(CCOC)OH+OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 3.06E+33 -7.24 11476/ PLOG/ 0.01 6.56E+42 -9.92 17197/ PLOG/ 0.1 8.24E+46 -10.95 22090/ PLOG/ 1 4.48E+38 -8.22 23019/ PLOG/ 10 1.01E+18 -1.77 19496/ PLOG/ 40 1.16E+01 3.44 15637/ PLOG/ 100 4.85E-12 7.23 12599/ PLOG/ 200 8.64E-22 10.21 10126/ ! IQJC3H6OH<=>CHOCOHCH3+OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 3.58E+71 -20.62 52656/ PLOG/ 0.01 9.67E+71 -20.08 54935/ PLOG/ 0.1 3.39E+67 -18.18 55330/ PLOG/ 1 7.26E+58 -15.09 54016/ PLOG/ 10 4.57E+46 -11.01 51172/ PLOG/ 40 4.31E+38 -8.38 49054/ PLOG/ 100 2.12E+33 -6.66 47587/ PLOG/ 200 2.72E+29 -5.41 46486/ ! IQJC3H6OH<=>IQC3H6OT 1.420E+036 -15.840 11594.0 PLOG/ 0.001 1.04E+45 -11.2 31755/ PLOG/ 0.01 2.90E+40 -9.62 30945/ PLOG/ 0.1 4.85E+35 -8.01 29850/ PLOG/ 1 2.62E+30 -6.28 28498/ PLOG/ 10 3.37E+24 -4.37 26873/ PLOG/ 40 9.75E+20 -3.23 25861/ PLOG/ 100 5.61E+18 -2.52 25208/ PLOG/ 200 1.44E+17 -2.01 24740/ IQJC3H6OH<=>IQC3H5OHPJ 1.420E+036 -15.840 11594.0 PLOG/ 0.001 1.36E+50 -12.93 36743/ PLOG/ 0.01 3.36E+45 -11.27 36143/ PLOG/ 0.1 1.13E+40 -9.41 34990/ PLOG/ 1 5.93E+33 -7.33 33438/ PLOG/ 10 4.24E+26 -5 31502/ PLOG/ 40 1.97E+22 -3.61 30275/ PLOG/ 100 3.43E+19 -2.72 29477/ PLOG/ 200 3.69E+17 -2.09 28900/ IQC3H6OT<=>CH3CHO+CH2O+OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 9.82E+39 -9.95 20737/ PLOG/ 0.01 1.19E+41 -9.97 20814/ PLOG/ 0.1 2.60E+42 -10.07 21229/ PLOG/ 1 2.63E+32 -6.47 19139/ PLOG/ 10 1.32E+40 -8.68 22120/ PLOG/ 40 4.04E+41 -9.03 23000/ PLOG/ 100 9.07E+40 -8.77 23008/ PLOG/ 200 6.70E+39 -8.38 22782/ IQC3H6OT<=>CH3+CHOCH2OOH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 2.04E+37 -9.27 20741/ PLOG/ 0.01 2.54E+38 -9.29 20821/ PLOG/ 0.1 7.13E+39 -9.42 21267/ PLOG/ 1 2.95E+28 -5.34 18891/ PLOG/ 10 1.31E+36 -7.46 22106/ PLOG/ 40 2.19E+37 -7.68 23084/ PLOG/ 100 1.39E+36 -7.22 23018/ PLOG/ 200 2.67E+34 -6.63 22672/ IQC3H5OHPJ<=>C2H3OH+CH2O+OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 4.25E+16 -3.66 19364/ PLOG/ 0.01 2.98E+33 -8.01 27106/ PLOG/ 0.1 3.46E+38 -8.83 31412/ PLOG/ 1 7.07E+28 -5.46 29633/ PLOG/ 10 2.01E+13 -0.43 25278/ PLOG/ 40 1.43E+13 -0.38 25238/ PLOG/ 100 1.38E+13 -0.38 25234/ PLOG/ 200 1.37E+13 -0.37 25233/ IQC3H5OHPJ<=>CY(CCOC)OH+OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 1.12E+25 -5.59 19349/ PLOG/ 0.01 7.20E+32 -7.6 23093/ PLOG/ 0.1 2.22E+34 -7.65 25130/ PLOG/ 1 2.40E+27 -5.28 23663/ PLOG/ 10 2.24E+17 -2.04 20810/ PLOG/ 40 1.82E+17 -2.01 20786/ PLOG/ 100 1.78E+17 -2.01 20783/ PLOG/ 200 1.77E+17 -2.01 20782/ IQC3H5OHPJ<=>AC3H5OOH+OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 6.07E+13 -4.21 22478/ PLOG/ 0.01 9.74E+39 -10.89 33616/ PLOG/ 0.1 2.18E+49 -12.65 40359/ PLOG/ 1 3.32E+37 -8.42 38539/ PLOG/ 10 2.34E+16 -1.56 32712/ PLOG/ 40 1.44E+16 -1.49 32656/ PLOG/ 100 1.38E+16 -1.48 32651/ PLOG/ 200 1.37E+16 -1.48 32649/ !DEAN 2012 IQC4H7OHT<=>CH2COHCH2OOH+CH3 4.95E+10 0.83 27900 IQC4H8OT<=>CH3COCH3+CH2O+OH 3.64E+09 1.3 23700.0 IQC4H8OT<=>CH3+CH3COCOOH 4.95E+10 0.83 27900 !!DIVIDED BY 5 !C3H6OH1-2+O2<=>CCY(COC)OH+OH 1.420E+036 -15.840 11594.0 !PLOG/ 0.001 2.84E+31 -6.95 6210/ !PLOG/ 0.01 1.04E+36 -8.24 9233/ !PLOG/ 0.1 1.15E+38 -8.76 11715/ !PLOG/ 1 5.72E+35 -7.95 12823/ !PLOG/ 10 2.74E+31 -6.51 13646/ !PLOG/ 40 4.30E+28 -5.56 14541/ !PLOG/ 100 2.40E+25 -4.51 14778/ !PLOG/ 200 6.62E+21 -3.37 14606/ ! !TQC3H5OHI<=>CCY(COC)OH+OH 1.420E+036 -15.840 11594.0 !PLOG/ 0.001 2.20E+30 -7.21 14640/ !PLOG/ 0.01 2.74E+31 -7.24 14716/ !PLOG/ 0.1 6.68E+32 -7.35 15127/ !PLOG/ 1 3.72E+22 -3.68 12864/ !PLOG/ 10 1.98E+31 -6.23 16040/ !PLOG/ 40 2.50E+33 -6.78 17056/ !PLOG/ 100 1.55E+33 -6.67 17176/ !PLOG/ 200 4.26E+32 -6.45 17170/ ! ! !!MULTIPLY BY 2.0 !TQJC3H6OH<=>TQC3H5OHI 1.420E+036 -15.840 11594.0 !PLOG/ 0.001 1.91E+59 -15.99 38293/ !PLOG/ 0.01 1.45E+55 -14.25 38593/ !PLOG/ 0.1 1.66E+50 -12.44 38031/ !PLOG/ 1 3.80E+44 -10.51 36905/ !PLOG/ 10 4.36E+36 -7.9 34865/ !PLOG/ 40 8.20E+31 -6.36 33581/ !PLOG/ 100 6.00E+28 -5.35 32704/ !PLOG/ 200 2.68E+26 -4.59 32035/ ! ! C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, COMBUST AND FLAME, 2011, 158, 726-731 CY(COC)COH+OH=>C2H2OH+CH2O+H2O 1.26E3 2.97 -2660.6 ! C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, IJCK, 2012, 44, 155-164 CY(COC)COH+HO2=>C2H2OH+CH2O+H2O2 1.4E-5 5.26 8267.9 ! C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 CY(COC)COH+OH=>C2H3CHO+OH+H2O 5.66E2 2.93 -4039.4 CY(COC)COH+OH=>CH2CO+CH2OH+H2O 2.26E3 2.73 -4688 CCY(COC)OH+OH=>CH3CHCO+OH+H2O 2.26E3 2.73 -4688 CY(CCOC)OH+OH=>CH2O+C2H2OH+H2O 5.66E2 2.93 -4039.4 CY(CCOC)OH+OH=>CH2O+CH2CO+H+H2O 2.26E3 2.73 -4688 ! J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 CY(COC)COH+HO2=>C2H3CHO+OH+H2O2 1.81E-1 3.98 9056.7 CY(COC)COH+HO2=>CH2CO+CH2OH+H2O2 8.6 3.46 9732.326 CCY(COC)OH+HO2=>CH3CHCO+OH+H2O2 8.6 3.46 9732.326 CY(CCOC)OH+HO2=>CH2O+C2H2OH+H2O2 1.81E-1 3.98 9056.7 CY(CCOC)OH+HO2=>CH2O+CH2CO+H+H2O2 8.6 3.46 9732.326 !REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. CHOCOHCH3+OH=>CH3CHCO+OH+H2O 61329.9 2.65 -4586.4 ! C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION ! ANALOGY TO O2 + QOOH_2 TQC3H5OHI+O2<=>TQC3H5OHIO2 5.05E+12 -0.1 -695.45 TQC3H5OHIO2<=>TQC3H5OHIQ-I 2.56E+12 -0.13 34360 TQC3H5OHIQ-I<=>HO2CHO+CH3CHO+OH 5.819E+05 2.40 22790 TQC3H5OHIQ-I<=>C3KET12+HO2 1.829E+10 0.790 15100 C3KET12=>CH3CHO+HCO+OH 9.500E+015 0.000 42540.0 TQC3H5OHIO2<=>TQC3H5OHIQ-P 5.69E+08 7.80E-01 21850 TQC3H5OHIQ-P<=>C2H3COHOOH+HO2 1.83E+10 7.90E-01 15100 TQC3H5OHIQ-P<=>C2H3OOH+HOCHO+OH 5.38E+11 0.070 24800 TQC3H5OHIQ-P<=>COHOOHCY(COC)+OH 2.28E+08 1.29E+00 9890 TQC3H5OHIQ-P<=>OHCY(COCC)OOH+OH 4.58E+15 -1.08E+00 18440 C2H3COHOOH=>HOCHO+C2H3+OH 1.59E+20 -1.5 42879.46 C2H3OOH=>CH2CO+H+OH 1.59E+20 -1.5 42879.46 COHOOHCY(COC)=>HOCHO+CH2CHO+OH 1.59E+20 -1.5 42879.46 OHCY(COCC)OOH=>HOCHO+CH2CHO+OH 1.59E+20 -1.5 42879.46 TQC3H5OHIO2<=>TQC3H5OHTO2 2.956E+09 0.04 16350 TQC3H5OHTO2<=>OHCOCOOHCH3+OH 1.2E+10 0.35 15700 OHCOCOOHCH3=>CO+CH3CHO+2OH 1.59E+20 -1.5 42879.46 IQC3H5OHPJ+O2<=>IQC3H5OHPJO2 9.35626E+11 0.1 -1072.98 IQC3H5OHPJO2<=>IQC3H5OTQ-I 4.13E+07 1.0 21070 IQC3H5OTQ-I=>OH+CH2O+CHOCH2OOH 1.20E+10 0.35 15700 CHOCH2OOH=>OH+CH2O+HCO 1.59E+20 -1.5 42879.46 IQC3H5OHPJO2<=>IQC3H5OHQ-SJ 8.204E10 0.13 19470 IQC3H5OHQ-SJ<=>CHOCOHCH2OOH+OH 1.2E+10 0.35 15700 CHOCOHCH2OOH=>OH+CH2O+H+CHOCHO 1.59E+20 -1.5 42879.46 CHOCHO+OH=>HCO+CO+H2O 61329.9 2.65 -4586.4 !!!!!!!!!!!!!!!!!!END OF FIRST & SECOND O2 ADDITION !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !REF:BILL SEPT 2013 !REF:FOR SC3H5OH, ASSUME THAT THE ALLYL HYDROGEN IS ABSTRACTED AND THEN C2H3CHO+H ARE FORMED. !REF: USE RATE PRIMARY ALLYLIC !REF: USED RATE OF C3H6+R<=>C2H5-A+RH. !REF: SAUDI ARAMCO MECH 1.3 (NO REFERENCE) SC3H5OH+O2=>C2H3CHO+H+HO2 3.000E+013 0.000 39100.0 !REF: TSANG 1991 SC3H5OH+OH=>C2H3CHO+H+H2O 3.100E+006 2.000 -298.0 SC3H5OH+H=>C2H3CHO+H+H2 1.730E+005 2.500 2492.0 SC3H5OH+O=>C2H3CHO+H+OH 1.750E+012 0.700 5884.0 SC3H5OH+HO2=>C2H3CHO+H+H2O2 9.600E+003 2.600 13900.0 SC3H5OH+CH3=>C2H3CHO+H+CH4 2.210E+000 3.500 5675.0 !REF: USE HO2 ABSTRACTION RATE CONSTANT SC3H5OH+CH3O2=>C2H3CHO+H+CH3O2H 9.600E+003 2.600 13900.0 !REF: USED SECONDARY ALKYL H RATE FOR N-ALKANE+CH3O, !REF: REDUCED EA BY DIFFERENCE BETWEEN BD FOR SECONARY ALKYL AND PRIMARY ALLYLIC WITH F<=>.2: 0.2(98.4-88.2)<=>.2*10.2<=>2.0 !REF: EST. F IS LARGER THAN OH WHICH IS 0.1. REDUCED A FACTOR BY 2.6 FOR TYING UP ROTOR (USED SCOTT AND WALKERS, C&F2002 A-FACTORS TO GET 2.6) SC3H5OH+CH3O=>C2H3CHO+H+CH3OH 8.300E+010 0.000 2600.0 !REF: FROM PROPANOL, MAN ET AL. CNF2013: !REF: !DASILVA, BOZZELLI, CHEM. PHYS. LETT. 483 (2009) 25 29. SC3H5OH+HO2<=>C2H5CHO+HO2 1.490E+005 1.670 6810.0 !REF: !DASILVA, ANGEW. CHEM. 122 (2010) 7685 7687 SC3H5OH+HOCHO<=>C2H5CHO+HOCHO 2.810E-002 3.286 -4509.0 !REF:SARATHY ET AL. CNF2012 SC3H5OH<=>C2H5CHO 8.590E+011 0.318 55900.0 !REF:WILK, CERNANSKY, PITZ, AND WESTBROOK, C&F 1988. C3H6OH1-2+O2<=>HOC3H6O2 1.200E+011 0.000 -1100.0 !REF: HOC3H6O2=>CH3CHO+CH2O+OH 1.250E+010 0.000 18900.0 !REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 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/ !REF: ANOLOGY WITH C3H5-A+HO2 C3H5-A+CH3O2<=>C3H5O+CH3O 1.000E+011 0.000 0.0 PLOG/ 0.0100 3.330E+012 -0.158 -1417.0/ PLOG/ 0.1000 1.660E+014 -0.642 -349.1/ PLOG/ 1.0000 2.595E+017 -1.520 2379.2/ PLOG/ 10.0000 9.780E+014 -0.684 3615.3/ PLOG/ 100.0000 5.470E+003 2.740 1144.4/ C3H5-A+CH3O2<=>AC4H7OOH 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.910E+031 -7.230 1336.2/ PLOG/ 0.1000 6.310E+042 -10.300 5568.9/ PLOG/ 1.0000 1.030E+045 -10.600 7851.5/ PLOG/ 10.0000 2.790E+037 -7.920 6497.9/ PLOG/ 100.0000 3.400E+029 -5.280 4539.8/ AC4H7OOH<=>C3H5O+CH3O 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.490E+058 -13.900 54266.9/ PLOG/ 0.1000 1.800E+054 -12.400 54193.8/ PLOG/ 1.0000 3.360E+046 -9.810 52468.5/ PLOG/ 10.0000 2.390E+036 -6.540 49429.0/ PLOG/ 100.0000 2.560E+027 -3.610 46333.1/ !REF:KLIPPENSTEIN & HARDING 2007 C3H5-A+H<=>C3H4-A+H2 1.232E+003 3.035 2582.0 !REF:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. C3H5-A+O<=>C2H3CHO+H 6.000E+013 0.000 0.0 !REF:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. 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/ !REF:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. C3H5-A+OH<=>C3H4-A+H2O 6.000E+012 0.000 0.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H5-A+CH3<=>C3H4-A+CH4 3.000E+012 -0.320 -131.0 !REF:DAGAUT, P. ET AL., CST 71, 111(1990). 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 !REF:!WANG, J. PHYS. CHEM. REF. DATA 20, 221-273, (1991) !REF:LASKIN ET AL. IJCK 32 589-614 2000 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/ !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H5-A+HCO<=>C3H6+CO 6.000E+013 0.000 0.0 !C2H3+CH3<=>C3H5-A+H 1.500E+024 -2.830 18618.0! OUT 0722 !REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 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/ !REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 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/ !REF: ANALOGY C2H3+O2 KLIPPENSTEIN C3H5-S+O2<=>CH3CHO+HCO 3.100E+031 -5.944 5748.4 C3H5-S+O2<=>CH3CHCHO+O 5.380E+018 -2.140 5142.9 C3H5-S+O2<=>C2H3CHO+OH 2.700E+019 -2.140 5142.9 !REF:DAGAUT, P. ET AL., CST 71, 111(1990). 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 !REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 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/ !REF:LASKIN ET AL. IJCK 32 589-614 2000 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 !REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 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/ !REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 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/ !REF:ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) C3H4-A+C3H4-A<=>C3H5-A+C3H3 5.000E+014 0.000 64746.7 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H5-T+O2<=>CH3COCH2+O 9.860E+025 -3.751 11255.4 C3H5-T+O2<=>CH3CO+CH2O 2.550E+020 -2.608 1565.7 C3H5-T+O2<=>C3H4-A+HO2 3.590E+010 -0.270 -413.6 !REF:LASKIN ET AL. IJCK 32 589-614 2000 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 !REF:LASKIN ET AL. IJCK 32 589-614 2000 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 !REF:LASKIN ET AL. IJCK 32 589-614 2000 !REF:DAGAUT, P. ET AL., CST 71, 111(1990). C3H4-A+HO2=>CH2CO+CH2+OH 4.000E+012 0.000 19000.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H4-A+O<=>C2H4+CO 2.000E+007 1.800 1000.0 !REF:DAGAUT, P. ET AL., CST 71, 111(1990). C3H4-A+O<=>C2H2+CH2O 3.000E-003 4.610 -4243.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H4-A+CH3<=>C3H3+CH4 1.300E+012 0.000 7700.0 !REF:DAGAUT, P. ET AL., CST 71, 111(1990). C3H4-A+C3H5-A<=>C3H3+C3H6 2.000E+011 0.000 7700.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H4-A+C2H<=>C2H2+C3H3 1.000E+013 0.000 0.0 !REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 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/ !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H4-P+C3H3<=>C3H4-A+C3H3 6.140E+006 1.740 10450.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H4-P+O<=>HCCO+CH3 7.300E+012 0.000 2250.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H4-P+O<=>C2H4+CO 1.000E+013 0.000 2250.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H4-P+C2H<=>C2H2+C3H3 1.000E+013 0.000 0.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H4-P+CH3<=>C3H3+CH4 1.800E+012 0.000 7700.0 !REF:PITZ ESTIMATE C2H+CH3<=>C3H4-P 8.000E+013 0.000 0.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 !REF:DAGAUT, P. ET AL., CST 71, 111(1990). C3H4-P+HO2=>C2H4+CO+OH 3.000E+012 0.000 19000.0 !REF:DAGAUT, P. ET AL., CST 71, 111(1990). C3H4-P+O<=>C2H3+HCO 3.200E+012 0.000 2010.0 !REF:GLAUDE,P.A. ET AL,PROC. COMBUST. INST C3H4-P+O<=>C3H3+OH 7.650E+008 1.500 8600.0 !REF:DAGAUT, P. ET AL., CST 71, 111(1990). C3H4-P+C2H3<=>C3H3+C2H4 1.000E+012 0.000 7700.0 C3H4-P+C3H5-A<=>C3H3+C3H6 3.000E+012 0.000 7700.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H3+O<=>CH2O+C2H 2.000E+013 0.000 0.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H3+HO2=>OH+CO+C2H3 8.000E+011 0.000 0.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H3+HCO<=>C3H4-A+CO 2.500E+013 0.000 0.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H3+HCO<=>C3H4-P+CO 2.500E+013 0.000 0.0 !REF: C2H5+C2H<=>C3H3+CH3 1.810E+013 0.000 0.0 !REF:DAGAUT, P. ET AL., CST 71, 111(1990). C3H4-A+HO2=>C2H4+CO+OH 1.000E+011 0.000 14000.0 C3H4-A+HO2<=>C3H3+H2O2 3.580E-002 4.170 9632.8 C3H4-A+CH3O2<=>C3H3+CH3O2H 7.161E-002 4.170 9632.8 C3H4-P+HO2<=>C3H3+H2O2 9.550E-002 4.170 9632.8 C3H4-P+CH3O2<=>C3H3+CH3O2H 9.550E-002 4.170 9632.8 !REF: ESTIMATE ATKINSON 1984 C3 NUIG S.M.B C3H4-A+OH<=>CH2CCH2OH 1.110E+012 0.000 -304.0 C3H4-A+OH<=>SC3H4OH 2.220E+012 0.000 -304.0 !REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP CH2CCH2OH<=>CH2O+C2H3 9.240E+010 0.870 30460.0 CH2CCH2OH<=>C2H3CHO+H 1.110E+011 0.480 36770.0 CH2CCH2OH<=>HCO+C2H4 9.240E+010 0.870 30460.0 SC3H4OH<=>CH2CO+CH3 9.240E+010 0.870 30460.0 C3H4-A+H<=>C3H3+H2 6.625E+003 3.095 5522.0 !REF: ANALOGIES WITH C3H6 A AND S C3H4-P+OH<=>C3H3+H2O 4.940E+006 2.027 1059.6 C3H4-A+OH<=>C3H3+H2O 1.482E+005 2.492 1807.2 C3H4-P+H<=>C3H3+H2 3.572E+004 2.825 4821.0 !REF: ESTIMATES C3 NUIG S.M.B FROM ATKINSON 1982 AND 1984 C3H4-P+OH<=>PC3H4OH-2 3.930E+011 0.000 0.0 C3H4-P+OH<=>SC3H4OH 2.360E+012 0.000 0.0 !REF: MATHEU ET AL. IJCK, 2003, 35, 95--119 PC3H4OH-2<=>CH3CHCHO 3.560E+010 0.880 23238.0 !REF: PELUCCHI ECM 2013 CH3CHCHO<=>C2H3CHO+H 4.164E+012 -0.020 32410.0 CH3CHCHO<=>CH3CHCO+H 8.328E+012 -0.020 32410.0 !! WJP: duplicate with C4 base chemistry BILL SUGGEST ,ADD 0718 KWZ !CH3CHCHO<=>CH3CHCO+H 1.135E+16 -0.66 40310 !CH3CHCHO<=>C2H3CHO+H 3.515E+15 -0.51 41060 C3H3+H<=>C3H2+H2 2.140E+005 2.520 7453.0 C3H3+H<=>C3H2(S)+H2 3.311E+013 0.195 17579.0 PLOG/ 0.0395 2.951E+009 1.280 13474.0/ PLOG/ 1.0000 1.097E+010 1.130 13929.0/ PLOG/ 10.0000 3.311E+013 0.195 17579.0/ C3H3+H<=>H2CCC(S)+H2 1.000E+018 -1.230 15111.0 PLOG/ 0.0395 2.692E+009 1.050 5371.0/ PLOG/ 1.0000 2.884E+013 -0.030 9448.0/ PLOG/ 10.0000 1.000E+018 -1.230 15111.0/ C3H3+H<=>C3H2C+H2 7.244E+009 0.606 18356.0 PLOG/ 0.0395 1.072E+007 1.370 15557.0/ PLOG/ 1.0000 1.349E+007 1.340 15560.0/ PLOG/ 10.0000 7.244E+009 0.606 18356.0/ C3H4-A<=>C3H4-P 4.786E+048 -10.000 88685.0 PLOG/ 1.0000 7.762E+039 -7.800 78446.0/ PLOG/ 10.0000 4.786E+048 -10.000 88685.0/ CC3H4<=>C3H4-P 1.660E+037 -7.240 48013.0 PLOG/ 0.0395 2.512E+050 -11.820 50914.0/ PLOG/ 1.0000 1.230E+037 -7.510 45551.0/ PLOG/ 10.0000 1.660E+037 -7.240 48013.0/ CC3H4<=>C3H4-A 5.012E+035 -6.870 51298.0 PLOG/ 0.0395 9.772E+043 -9.970 56007.0/ PLOG/ 1.0000 2.512E+026 -4.560 43922.0/ PLOG/ 10.0000 5.012E+035 -6.870 51298.0/ C3H4-P<=>C3H3+H 6.480E+030 -4.655 93925.2 PLOG/ 1.0000 6.480E+030 -4.655 93925.2/ PLOG/ 10.0000 1.210E+025 -2.787 92376.1/ C3H4-A<=>C3H3+H 1.320E+031 -4.749 92079.5 PLOG/ 1.0000 1.320E+031 -4.749 92079.5/ PLOG/ 10.0000 3.650E+025 -2.950 90624.9/ C3H3+H<=>CC3H4 3.236E+018 -2.050 2053.0 PLOG/ 0.0395 8.913E+112 -28.260 83611.0/ PLOG/ 1.0000 1.072E+021 -2.950 2687.0/ PLOG/ 10.0000 3.236E+018 -2.050 2053.0/ C3H2(S)+M<=>C3H2+M 1.000E+013 0.000 0.0 H2CCC(S)+O2<=>CO2+C2H2 1.000E+013 0.000 0.0 C3H2(S)+H<=>H2CCC(S)+H 1.000E+013 0.000 0.0 C3H2C+O2<=>C2H2+CO2 1.000E+013 0.000 0.0 !REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429 9438 C3H4-A+H<=>C3H5-A 2.210E+061 -15.250 20076.0 PLOG/ 0.0010 2.210E+061 -15.250 20076.0/ PLOG/ 0.0390 1.240E+052 -12.020 17839.0/ PLOG/ 1.0000 4.670E+051 -11.450 21340.0/ PLOG/ 10.0000 3.750E+048 -10.270 22511.0/ PLOG/ 100.0000 4.230E+043 -8.610 22522.0/ DUP C3H4-A+H<=>C3H5-A 2.210E+061 -15.250 20076.0 PLOG/ 0.0010 2.800E+038 -8.670 8035.0/ PLOG/ 0.0390 9.330E+036 -8.190 7462.0/ PLOG/ 1.0000 3.320E+030 -5.780 6913.0/ PLOG/ 10.0000 2.290E+026 -4.320 6163.0/ PLOG/ 100.0000 4.380E+021 -2.710 5187.0/ DUP C3H4-A+H<=>C3H4-P+H 2.440E+010 1.040 2159.0 PLOG/ 0.0010 8.490E+010 0.890 2503.0/ PLOG/ 0.0390 1.480E+013 0.260 4103.0/ PLOG/ 1.0000 2.480E+015 -0.330 6436.0/ PLOG/ 10.0000 2.350E+025 -3.230 13165.0/ PLOG/ 100.0000 1.020E+024 -2.670 15552.0/ DUP C3H4-A+H<=>C3H4-P+H 2.440E+010 1.040 2159.0 PLOG/ 10.0000 1.790E+007 1.980 4521.0/ PLOG/ 100.0000 4.630E+004 2.620 4466.0/ DUP C3H4-A+H<=>CH3+C2H2 3.740E+001 3.350 57.8 PLOG/ 0.0010 1.230E+008 1.530 4737.0/ PLOG/ 0.0390 2.720E+009 1.200 6834.0/ PLOG/ 1.0000 1.260E+020 -1.830 15003.0/ PLOG/ 10.0000 1.680E+016 -0.600 14754.0/ PLOG/ 100.0000 1.370E+017 -0.790 17603.0/ DUP C3H4-A+H<=>CH3+C2H2 3.740E+001 3.350 57.8 PLOG/ 1.0000 1.230E+004 2.680 6335.0/ PLOG/ 10.0000 3.310E+008 1.140 8886.0/ PLOG/ 100.0000 1.280E+006 1.710 9774.0/ DUP C3H4-A+H<=>C3H5-T 6.440E+102 -27.510 51768.0 PLOG/ 0.0010 6.440E+102 -27.510 51768.0/ PLOG/ 0.0390 1.550E+053 -13.100 14472.0/ PLOG/ 1.0000 1.900E+053 -12.590 16726.0/ PLOG/ 10.0000 7.950E+051 -11.820 18286.0/ PLOG/ 100.0000 4.210E+052 -11.640 22262.0/ DUP C3H4-A+H<=>C3H5-T 6.440E+102 -27.510 51768.0 PLOG/ 0.0010 1.100E+054 -14.290 10809.0/ PLOG/ 0.0390 9.880E+044 -11.210 8212.0/ PLOG/ 1.0000 2.810E+040 -9.420 7850.0/ PLOG/ 10.0000 2.600E+035 -7.570 7147.0/ PLOG/ 100.0000 9.880E+029 -5.530 6581.0/ DUP C3H4-P+H<=>C3H5-T 8.850E+051 -13.040 12325.0 PLOG/ 0.0010 8.850E+051 -13.040 12325.0/ PLOG/ 0.0390 3.170E+052 -12.690 14226.0/ PLOG/ 1.0000 2.870E+053 -12.510 16853.0/ PLOG/ 10.0000 9.510E+051 -11.740 18331.0/ PLOG/ 100.0000 4.510E+052 -11.580 22207.0/ DUP C3H4-P+H<=>C3H5-T 8.850E+051 -13.040 12325.0 PLOG/ 0.0010 1.970E+046 -11.910 7456.0/ PLOG/ 0.0390 2.590E+045 -11.230 8046.0/ PLOG/ 1.0000 6.930E+039 -9.110 7458.0/ PLOG/ 10.0000 6.800E+034 -7.290 6722.0/ PLOG/ 100.0000 5.650E+029 -5.390 6150.0/ DUP C3H4-P+H<=>C3H5-S 3.380E+049 -12.750 14072.0 PLOG/ 0.0390 3.380E+049 -12.750 14072.0/ PLOG/ 1.0000 1.370E+051 -12.550 15428.0/ PLOG/ 10.0000 3.880E+050 -11.900 16915.0/ PLOG/ 100.0000 2.170E+049 -11.100 18746.0/ DUP C3H4-P+H<=>C3H5-S 3.380E+049 -12.750 14072.0 PLOG/ 0.0010 1.490E+038 -10.110 7458.0/ PLOG/ 0.0390 2.980E+043 -11.430 8736.0/ PLOG/ 1.0000 5.750E+039 -9.510 8772.0/ PLOG/ 10.0000 4.330E+040 -9.600 9401.0/ PLOG/ 100.0000 3.440E+034 -7.360 8558.0/ DUP C3H4-P+H<=>CH3+C2H2 2.120E+010 1.060 3945.0 PLOG/ 0.0010 2.440E+010 1.040 3980.0/ PLOG/ 0.0390 3.890E+010 0.989 4114.0/ PLOG/ 1.0000 3.460E+012 0.442 5463.0/ PLOG/ 10.0000 1.720E+014 -0.010 7134.0/ PLOG/ 100.0000 1.900E+015 -0.290 8306.0/ CH3+C2H2<=>C3H5-S 1.780E+042 -10.400 13647.0 PLOG/ 0.0010 1.780E+042 -10.400 13647.0/ PLOG/ 0.0390 1.520E+044 -10.730 15256.0/ PLOG/ 1.0000 1.190E+044 -10.190 18728.0/ PLOG/ 10.0000 6.020E+043 -9.740 20561.0/ PLOG/ 100.0000 1.420E+042 -8.910 22235.0/ DUP CH3+C2H2<=>C3H5-S 1.780E+042 -10.400 13647.0 PLOG/ 1.0000 8.490E+035 -8.430 12356.0/ PLOG/ 10.0000 3.040E+032 -7.010 12357.0/ PLOG/ 100.0000 1.690E+027 -5.070 11690.0/ DUP C3H4-A+O2<=>C3H3+HO2 4.000E+013 0.000 41320.0 C3H4-P+O2<=>C3H3+HO2 3.000E+013 0.000 42630.0 !C3H3+C3H3<=>C6H5+H 2.020E+033 -6.050 15940.0 !ADD 0509 KWZ !C3H3+C3H3<=>C6H6 1.640E+066 -15.902 27529.0 !ADD 0509 KWZ !DUP !ADD 0509 KWZ !C3H3+C3H3<=>C6H6 1.200E+035 -7.435 5058.0 !ADD 0509 KWZ !DUP !ADD 0509 KWZ !RB C3H3+OH<=>C3H2+H2O 2.000E+013 0.000 8000.0 C3H3+OH<=>CH2O+C2H2 2.000E+012 0.000 0.0 C3H3+OH<=>C2H3+HCO 1.000E+013 0.000 0.0 C3H3+OH<=>C2H4+CO 1.000E+013 0.000 0.0 C3H3+OH<=>C3H2(S)+H2O 1.000E+012 0.000 0.0 C3H3+OH<=>H2CCC(S)+H2O 1.000E+012 0.000 0.0 C3H3+O2<=>CH2CO+HCO 1.700E+005 1.700 1500.0 !REF: ANALOGY WITH C3H5-A+HO2 !KINETICS FROM FRANKLIN C GOLDSMITH !J. PHYS. CHEM. A, 2012, 116 (13), PP 3325 3346 C3H3+HO2<=>C3H3O+OH 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.020E+013 -0.158 -1417.0/ PLOG/ 0.1000 4.980E+014 -0.642 -349.1/ PLOG/ 1.0000 7.770E+017 -1.520 2379.2/ PLOG/ 10.0000 2.930E+015 -0.684 3615.3/ PLOG/ 100.0000 1.640E+004 2.740 1144.4/ C3H3+HO2<=>C3H3O2H 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.910E+031 -7.230 1336.2/ PLOG/ 0.1000 6.310E+042 -10.300 5568.9/ PLOG/ 1.0000 1.030E+045 -10.600 7851.5/ PLOG/ 10.0000 2.790E+037 -7.920 6497.9/ PLOG/ 100.0000 4.730E+025 -4.130 2923.8/ C3H3+HO2<=>C2HCHO+H2O 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.090E+000 3.010 -3421.1/ PLOG/ 0.1000 6.350E+001 2.500 -2341.4/ PLOG/ 1.0000 6.050E+005 1.390 595.1/ PLOG/ 10.0000 3.100E+005 1.590 2677.6/ PLOG/ 100.0000 5.070E-005 4.590 927.5/ C3H3O2H<=>C2HCHO+H2O 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.990E+050 -12.700 53531.9/ PLOG/ 0.1000 4.720E+047 -11.500 54360.9/ PLOG/ 1.0000 1.500E+040 -8.840 53179.2/ PLOG/ 10.0000 2.540E+028 -5.000 49919.4/ PLOG/ 100.0000 1.480E+016 -1.120 45949.3/ C2H+CH2O<=>C3H3O 1.000E+011 0.000 0.0 PLOG/ 0.0010 5.925E-004 2.609 -4297.3/ PLOG/ 0.0100 5.688E+006 -0.073 -1234.1/ PLOG/ 0.1000 5.390E+013 -1.803 1452.2/ PLOG/ 1.0000 8.733E+015 -2.074 2510.1/ PLOG/ 10.0000 5.305E+019 -2.943 4532.2/ PLOG/ 100.0000 3.779E+021 -3.163 6802.5/ C2HCHO<=>C2H2+CO 2.510E+014 0.000 68000.0 C2H+HCO<=>C2HCHO 1.000E+013 0.000 0.0 !REF:ESTIMATE 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 !REF: 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 !REF:Miyoshi !NC3H7+O2<=>NC3H7O2 4.00E+10 0.5 -1048.32 ! 6.865E+016 -1.627 198.7 !Goldsmith jpca, 0416 KWZ !#SINEAD, 0507 KWZ 4.52E12 0 0! !IC3H7+O2<=>IC3H7O2 6.69E+13 -0.3 -187.2 ! 3.487E+014 -0.816 -536.5 !Goldsmith jpca, 0506 KWZ !#SINEAD, 0507 KWZ 7.54E12 0 0! !RC !REF:ANALOGY TO CH2O+HO2 NC3H7O2+CH2O<=>NC3H7O2H+HCO 5.600E+012 0.000 13600.0 !REF:HALF OF CH2O+HO2 NC3H7O2+CH3CHO<=>NC3H7O2H+CH3CO 2.800E+012 0.000 13600.0 !REF:ANALOGY TO CH2O+HO2 IC3H7O2+CH2O<=>IC3H7O2H+HCO 5.600E+012 0.000 13600.0 !REF:HALF OF CH2O+HO2 IC3H7O2+CH3CHO<=>IC3H7O2H+CH3CO 2.800E+012 0.000 13600.0 !REF: NC3H7O2+HO2<=>NC3H7O2H+O2 1.750E+010 0.000 -3275.0 IC3H7O2+HO2<=>IC3H7O2H+O2 1.750E+010 0.000 -3275.0 !REF:ANALOGY TO C2H4+HO2 C2H4+NC3H7O2<=>C2H3+NC3H7O2H 1.130E+013 0.000 30430.0 C2H4+IC3H7O2<=>C2H3+IC3H7O2H 1.130E+013 0.000 30430.0 !REF:ANALOGY TO CH3OH+HO2 CH3OH+NC3H7O2<=>CH2OH+NC3H7O2H 6.300E+012 0.000 19360.0 CH3OH+IC3H7O2<=>CH2OH+IC3H7O2H 6.300E+012 0.000 19360.0 !REF:HALF OF CH2O+HO2 C2H3CHO+NC3H7O2<=>C2H3CO+NC3H7O2H 2.800E+012 0.000 13600.0 C2H3CHO+IC3H7O2<=>C2H3CO+IC3H7O2H 2.800E+012 0.000 13600.0 !REF:ANALOGY TO CH4+HO2 CH4+NC3H7O2<=>CH3+NC3H7O2H 1.120E+013 0.000 24640.0 CH4+IC3H7O2<=>CH3+IC3H7O2H 1.120E+013 0.000 24640.0 !REF: NC3H7O2+CH3O2=>NC3H7O+CH3O+O2 1.400E+016 -1.610 1860.0 IC3H7O2+CH3O2=>IC3H7O+CH3O+O2 1.400E+016 -1.610 1860.0 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) H2+NC3H7O2<=>H+NC3H7O2H 3.010E+013 0.000 26030.0 H2+IC3H7O2<=>H+IC3H7O2H 3.010E+013 0.000 26030.0 !REF:WESTBROOK ESTIMATE 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 !REF: 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 !REF:PITZ ESTIMATE IC3H7O+OH<=>IC3H7O2H 1.000E+015 -0.800 0.0 !REF: 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 !REF:BALLA ET AL., CHEM. PHYSICS, 99, 323 (1985) IC3H7O+O2<=>CH3COCH3+HO2 9.090E+009 0.000 390.0 !REF:BASED ON OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253 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/ !REF:NEW TROE FIT FROM TIBOR NAGY !REF:BASED ON OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253 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/ !REF: 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 !REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) 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 !REF:SUNDARAM, K. M. AND FROMENT, G. F., I. AND E. C. FUNDAMENTALS 17, 174 (1978) C4H10+C2H3<=>PC4H9+C2H4 1.000E+012 0.000 18000.0 C4H10+C2H3<=>SC4H9+C2H4 8.000E+011 0.000 16800.0 !REF: 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 !REF:MICHAEL, KEIL AND KLEM, INT. J. CHEM. KIN. 15, 705 (1983) C4H10+O<=>PC4H9+OH 1.130E+014 0.000 7850.0 C4H10+O<=>SC4H9+OH 5.620E+013 0.000 5200.0 !REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. C4H10+HO2<=>PC4H9+H2O2 4.080E+001 3.590 17160.0 C4H10+HO2<=>SC4H9+H2O2 1.264E+002 3.370 13720.0 !REF:DRYER ESTIMATE C4H10+CH3O<=>PC4H9+CH3OH 3.000E+011 0.000 7000.0 C4H10+CH3O<=>SC4H9+CH3OH 6.000E+011 0.000 7000.0 !REF:ANOLOGY TO CH3O C4H10+C2H5O<=>PC4H9+C2H5OH 3.000E+011 0.000 7000.0 C4H10+C2H5O<=>SC4H9+C2H5OH 6.000E+011 0.000 7000.0 !REF:!WESTBROOK AND PITZ ESTIMATE (1983) C4H10+PC4H9<=>SC4H9+C4H10 1.000E+011 0.000 10400.0 !REF:ANALOGY TO C2H6+HO2 C4H10+CH3CO3<=>PC4H9+CH3CO3H 1.700E+013 0.000 20460.0 !REF:!WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION !REF:SEATTLE, AUGUST, 1988 C4H10+CH3CO3<=>SC4H9+CH3CO3H 1.120E+013 0.000 17700.0 !REF:ANALOGY WITH RH+RO2 --> R+RO2H C4H10+O2CHO<=>PC4H9+HO2CHO 1.680E+013 0.000 20440.0 C4H10+O2CHO<=>SC4H9+HO2CHO 1.120E+013 0.000 17690.0 !REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !REF:SCALED AS PER CARSTENSEN ET AL CH3O2+C4H10<=>CH3O2H+PC4H9 1.386E+000 3.970 18280.0 CH3O2+C4H10<=>CH3O2H+SC4H9 2.037E+001 3.580 14810.0 !REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. C2H5O2+C4H10<=>C2H5O2H+PC4H9 4.080E+001 3.590 17160.0 C2H5O2+C4H10<=>C2H5O2H+SC4H9 1.264E+002 3.370 13720.0 !REF:ANALOGY TO C2H6+HO2 NC3H7O2+C4H10<=>NC3H7O2H+PC4H9 1.700E+013 0.000 20460.0 !REF:!WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION !REF:SEATTLE, AUGUST, 1988 NC3H7O2+C4H10<=>NC3H7O2H+SC4H9 1.120E+013 0.000 17700.0 !REF:ANALOGY TO C2H6+HO2 IC3H7O2+C4H10<=>IC3H7O2H+PC4H9 1.700E+013 0.000 20460.0 !REF:!WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION !REF:SEATTLE, AUGUST, 1988 IC3H7O2+C4H10<=>IC3H7O2H+SC4H9 1.120E+013 0.000 17700.0 !REF:ANALOGY TO C2H6+HO2 PC4H9O2+C3H8<=>PC4H9O2H+NC3H7 1.700E+013 0.000 20460.0 !REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 PC4H9O2+C3H8<=>PC4H9O2H+IC3H7 2.000E+012 0.000 17000.0 !REF:ANALOGY TO C2H6+HO2 PC4H9O2+C4H10<=>PC4H9O2H+PC4H9 1.700E+013 0.000 20460.0 !REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION !REF:SEATTLE, AUGUST, 1988 PC4H9O2+C4H10<=>PC4H9O2H+SC4H9 1.120E+013 0.000 17700.0 !REF:ANALOGY TO C2H6+HO2 SC4H9O2+C3H8<=>SC4H9O2H+NC3H7 1.700E+013 0.000 20460.0 !REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 SC4H9O2+C3H8<=>SC4H9O2H+IC3H7 2.000E+012 0.000 17000.0 SC4H9O2+C4H10<=>SC4H9O2H+PC4H9 1.700E+013 0.000 20460.0 !REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION !REF:SEATTLE, AUGUST, 1988 SC4H9O2+C4H10<=>SC4H9O2H+SC4H9 1.120E+013 0.000 17700.0 !REF:D.M. MATHEU, W.H. GREEN JR., J.M. GRENDA, INT. J. CHEM. KINET. 35 (2003) 95-119. PC4H9<=>SC4H9 3.560E+010 0.880 37300.0 DUP PC4H9<=>SC4H9 3.800E+010 0.670 36600.0 DUP !REF: !C2H5+C2H4<=>PC4H9 1.320E+004 2.480 6130.0 !out 20140428 kwz PC4H9 <=> C2H4+C2H5 1.0 1.0 1.0 !20140430 chemdis c4h9-n2 kwz,hl = curran06 est PLOG / 1.000E-001 3.540E+041 -9.46 34528. / !FIT FROM: 500-2000 K ERROR IN FIT: 30% PLOG / 1.000E+000 1.340E+043 -9.52 37667. / !FIT FROM: 500-2000 K ERROR IN FIT: 22% PLOG / 1.000E+001 5.120E+039 -8.15 38474. / !FIT FROM: 500-2000 K ERROR IN FIT: 12% PLOG / 1.000E+002 2.320E+030 -5.12 35920. / !FIT FROM: 500-2000 K ERROR IN FIT: 6% !C3H6+CH3<=>SC4H9 1.760E+004 2.480 6130.0 !out 20140428 kwz SC4H9 <=> C3H6+CH3 1.0 1.0 1.0 !20140430 chemdis c4h9-n2 kwz,hl = curran06 est PLOG / 1.000E-001 2.340E+045 -10.48 38967. / !FIT FROM: 500-2000 K ERROR IN FIT: 29% PLOG / 1.000E+000 5.890E+045 -10.20 41656. / !FIT FROM: 500-2000 K ERROR IN FIT: 20% PLOG / 1.000E+001 4.500E+040 -8.34 41617. / !FIT FROM: 500-2000 K ERROR IN FIT: 11% PLOG / 1.000E+002 9.440E+029 -4.93 38330. / !FIT FROM: 500-2000 K ERROR IN FIT: 7% C4H8-1+H<=>PC4H9 2.500E+011 0.510 2620.0 C4H8-2+H<=>SC4H9 2.500E+011 0.510 2620.0 !SC4H9=C4H8-2+H 2.850E+11 0.34 35520.0! 0616 add kwz C4H8-1+H<=>SC4H9 4.240E+011 0.510 1230.0 !REF:BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2 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 !REF:WESTBROOK AND PITZ ESTIMATE (1983). C2H3+C2H5<=>C4H8-1 9.000E+012 0.000 0.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 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/ !REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) H+C4H71-3<=>C4H8-1 5.000E+013 0.000 0.0 !REF:ESTIMATE C4H8-1+O2<=>C4H71-3+HO2 2.000E+013 0.000 37190.0 !REF: 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 !REF:TSANG '91 C4H8-1+H<=>C4H71-3+H2 1.730E+005 2.500 2492.0 !REF:ESTIMATE C4H8-1+H<=>C4H71-4+H2 6.651E+005 2.540 6756.0 C4H8-1+OH<=>C4H71-1+H2O 9.010E-001 3.941 1637.9 C4H8-1+OH<=>C4H71-2+H2O 1.430E+001 3.534 478.1 C4H8-1+OH<=>C4H71-3+H2O 6.690E+001 3.475 -2802.5 C4H8-1+OH<=>C4H71-4+H2O 4.280E+001 3.374 -767.0 !REF:BASED ON 0.5 * C2H4+OH<=>C2H3+H2O !REF:ESTIMATE !REF:TSANG '91 !REF:TSANG '91 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 !REF:TSANG '91 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 !REF:TSANG '91 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 !REF:DECHAUX, J.C., OXID. COMM. 2, 95 (1981) 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 !REF:ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975). 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 !REF:ALLARA AND SHAW, 1980, PARALLEL 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 !REF:TSANG '91 !REF:PLUS DIFFERENCE BETWEEN 1O AND 2O IN ALKANE 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 !REF:ESTIMATE C4H8-2+CH3O<=>C4H71-3+CH3OH 1.800E+001 2.950 11990.0 !REF:!TWICE RATE OF C3H6+HO2 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 !REF:ANALOGY TO C3H6+HO2 C4H8-1+HO2<=>C4H8O1-2+OH 1.000E+012 0.000 14340.0 !REF:!WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION !REF:SEATTLE, AUGUST, 1988 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 !REF:TULLY, PRIVATE COMMUNICATION, 1986. 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 !REF:ANALOGY TO PROPENE 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 !REF:!ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) C4H6+H<=>C4H71-3 4.000E+013 0.000 1300.0 !REF:ESTIMATE 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 !REF:EDELSON AND ALLARA, 1980 C3H5-A+C4H71-3<=>C3H6+C4H6 6.310E+012 0.000 0.0 !REF:BALDWIN, BENNETT, AND WALKER, JCS FARADAY I, 76, 2396 (1980) C4H71-3+O2<=>C4H6+HO2 1.000E+009 0.000 0.0 !REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) H+C4H71-3<=>C4H6+H2 3.160E+013 0.000 0.0 !#C2C4H8<=>C4H8-2 3.980E+13 0.0 62000.0 !#C2C4H8<=>C4H6+H2 1.000E+13 0.0 65500.0 !(76RIC/MAR) !REF:EDELSON AND ALLARA, 1980 C2H5+C4H71-3<=>C4H6+C2H6 3.980E+012 0.000 0.0 C2H3+C4H71-3<=>C2H4+C4H6 3.980E+012 0.000 0.0 !REF:ANALOGY TO CH3O2+CH3 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 !REF:ANALOGY TO BATT'S RATE FOR S-BUTOXY DECOMPOSITION C4H7O<=>CH3CHO+C2H3 7.940E+014 0.000 19000.0 C4H7O<=>C2H3CHO+CH3 7.940E+014 0.000 19000.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 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 !REF:WKM !REF:ADDED TO REDUCE EARLY CO2 PRODUCTION IN C4H6 FLOW REACTOR DUE TO UPDATE !REF:IN HCCO+O2. BASED ON THE ANALYSIS FOUND IN LASKIN ET AL. C4H6+O<=>C2H2+C2H4O1-2 1.000E+008 1.450 -860.0 !REF:REDUCED THE CH3CHCHCO CHANNEL TO KEEP THE TOTAL K THE SAME. 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+OH<=>C2H3CHO+CH3 1.370e+12 0.00 -1040.0!c3h6+oh=ch3cho+ch3 ! TEST, 0525 KWZ C4H6+OH<=>C3H5-A+CH2O 1.370e+12 0.00 -1040.0!c3h6+oh=ch3cho+ch3 ! TEST, 0525 KWZ 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/ C4H71-4+O2<=>C4H6+HO2 1.0E+011 0.0 0.0 !JET SURF 2.0, ADD 2505 KWZ 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 !BILL ADDED CH3CHCHCHO+OH<=>CH2CHCHCHO+H2O 4.460E+6 2.072 1051.0 ! ANALOGY TO PROPENE CH3CHCHCHO+OH<=>CH3CHCHCO+H2O 3.370E+12 0.000 -619.0 ! ANALOGY TO CH3CHO CH3CHCHCHO+O<=>CH2CHCHCHO+OH 5.240E+11 0.700 5884.0 ! ANALOGY TO PROPENE CH3CHCHCHO+O<=>CH3CHCHCO+OH 5.940E+12 0.000 1868.0 ! ANALOGY TO ACETALDEHYDE 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 !REF:ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) C4H3-I+CH2<=>C3H4-A+C2H 2.000E+013 0.000 0.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 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 !REF:WESTBROOK ESTIMATE 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 !REF:Miyoshi PC4H9+O2<=>PC4H9O2 6.865E+016 -1.627 198.7 SC4H9+O2<=>SC4H9O2 3.487E+014 -0.816 -536.5 !REF:ANALOGY TO CH2O+HO2 SC4H9O2+CH2O<=>SC4H9O2H+HCO 5.600E+012 0.000 13600.0 SC4H9O2+CH3CHO<=>SC4H9O2H+CH3CO 2.800E+012 0.000 13600.0 !REF:ESTIMATE 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 !REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 H2+PC4H9O2<=>H+PC4H9O2H 3.010E+013 0.000 26030.0 H2+SC4H9O2<=>H+SC4H9O2H 3.010E+013 0.000 26030.0 !REF:WESTBROOK ESTIMATE 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 !REF:ESTIMATE 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 !REF:ANALOGY TO CH2O+HO2 PC4H9O2+CH2O<=>PC4H9O2H+HCO 5.600E+012 0.000 13600.0 !REF:HALF OF CH2O+HO2 PC4H9O2+CH3CHO<=>PC4H9O2H+CH3CO 2.800E+012 0.000 13600.0 !REF:TSANG, JPC REF. DATA, 16:471 (1987) PC4H9O2+HO2<=>PC4H9O2H+O2 1.750E+010 0.000 -3275.0 !REF:ANALOGY TO C3H6+HO2 C3H6+PC4H9O2<=>C3H5-A+PC4H9O2H 5.350E-002 4.207 13288.1 C3H6+SC4H9O2<=>C3H5-A+SC4H9O2H 5.350E-002 4.207 13288.1 !REF:ANALOGY TO C2H4+HO2 C2H4+PC4H9O2<=>C2H3+PC4H9O2H 1.130E+013 0.000 30430.0 C2H4+SC4H9O2<=>C2H3+SC4H9O2H 1.130E+013 0.000 30430.0 !REF:ANALOGY TO CH3OH+HO2 CH3OH+PC4H9O2<=>CH2OH+PC4H9O2H 6.300E+012 0.000 19360.0 CH3OH+SC4H9O2<=>CH2OH+SC4H9O2H 6.300E+012 0.000 19360.0 !REF:HALF OF CH2O+HO2 C2H3CHO+PC4H9O2<=>C2H3CO+PC4H9O2H 2.800E+012 0.000 13600.0 C2H3CHO+SC4H9O2<=>C2H3CO+SC4H9O2H 2.800E+012 0.000 13600.0 !REF:ANALOGY TO CH4+HO2 CH4+PC4H9O2<=>CH3+PC4H9O2H 1.120E+013 0.000 24640.0 CH4+SC4H9O2<=>CH3+SC4H9O2H 1.120E+013 0.000 24640.0 !REF:ESTIMATE C4H71-3+PC4H9O2<=>C4H7O+PC4H9O 7.000E+012 0.000 -1000.0 C4H71-3+SC4H9O2<=>C4H7O+SC4H9O 7.000E+012 0.000 -1000.0 !REF:ANALOGY TO H2O2+CH3O2<=>HO2+CH3O2H H2O2+PC4H9O2<=>HO2+PC4H9O2H 2.400E+012 0.000 10000.0 H2O2+SC4H9O2<=>HO2+SC4H9O2H 2.400E+012 0.000 10000.0 !REF: 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 !REF:ESTIMATE 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 !REF: PC4H9O2H<=>PC4H9O+OH 1.500E+016 0.000 42500.0 !REF:PITZ ESTIMATE SC4H9O+OH<=>SC4H9O2H 1.000E+015 -0.800 0.0 !REF: 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 !REF:Sharma PC4H9O2<=>C4H8OOH1-2 4.009E+008 1.100 30100.0!# A factor revalued 20140425 KWZ 2.005E+008 1.100 30100.0 ! PC4H9O2<=>C4H8OOH1-3 1.360E+007 1.300 18200.0!# A factor revalued 20140425 KWZ 6.798E+006 1.300 18200.0 ! PC4H9O2<=>C4H8OOH1-4 1.233E+006 1.500 20000.0!# A factor revalued 20140425 KWZ 4.111E+005 1.500 20000.0 ! SC4H9O2<=>C4H8OOH2-1 1.458E+009 1.100 33500.0!# A factor revalued 20140425 KWZ 4.862E+008 1.100 33500.0 ! SC4H9O2<=>C4H8OOH2-3 1.716E+009 0.900 29500.0!# A factor revalued 20140425 KWZ 8.580E+008 0.900 29500.0 ! SC4H9O2<=>C4H8OOH2-4 1.439E+007 1.400 20800.0!# A factor revalued 20140425 KWZ 4.795E+006 1.400 20800.0 ! !REF:Villano PC4H9O2<=>C4H8-1+HO2 1.258E+008 1.380 28900.0 SC4H9O2<=>C4H8-1+HO2 5.130E+009 1.000 30400.0 SC4H9O2<=>C4H8-2+HO2 2.540E+010 0.804 30098.5 !REF:Villano C4H8OOH1-2<=>C4H8-1+HO2 6.030E+009 0.950 15200.0 C4H8OOH2-1<=>C4H8-1+HO2 2.670E+011 0.500 15800.0 C4H8OOH2-3<=>C4H8-2+HO2 2.568E+011 0.538 15324.7 !REF:Villano C4H8OOH1-2<=>C4H8O1-2+OH 1.710E+009 1.060 10900.0 C4H8OOH1-3<=>C4H8O1-3+OH 2.590E+009 0.690 16000.0 C4H8OOH1-4<=>C4H8O1-4+OH 1.720E+008 0.760 11100.0 C4H8OOH2-1<=>C4H8O1-2+OH 2.350E+010 0.680 10800.0 C4H8OOH2-3<=>C4H8O2-3+OH 6.990E+009 0.815 9788.3 C4H8OOH2-4<=>C4H8O1-3+OH 2.440E+009 0.780 18000.0 !REF:Villano C4H8OOH1-3=>OH+CH2O+C3H6 1.230E+009 1.300 24900.0 C4H8OOH2-4=>OH+CH3CHO+C2H4 3.080E+008 1.500 23500.0 !REF:Miyoshi A/2 compared to R+O2 080415A C4H8OOH1-2+O2<=>C4H8OOH1-2O2 1.744E+014 -0.816 -536.5!2.441E+014 -0.816 -536.5 ! C4H8OOH1-3+O2<=>C4H8OOH1-3O2 1.744E+014 -0.816 -536.5!2.441E+014 -0.816 -536.5 ! C4H8OOH1-4+O2<=>C4H8OOH1-4O2 3.433E+016 -1.627 198.7!4.806E+016 -1.627 198.7 ! C4H8OOH2-1+O2<=>C4H8OOH2-1O2 3.433E+016 -1.627 198.7!4.806E+016 -1.627 198.7 ! C4H8OOH2-3+O2<=>C4H8OOH2-3O2 1.744E+014 -0.816 -536.5!2.441E+014 -0.816 -536.5 ! C4H8OOH2-4+O2<=>C4H8OOH2-4O2 3.433E+016 -1.627 198.7!4.806E+016 -1.627 198.7 ! C4H8OOH1-2O2<=>C4H72-1OOH+HO2 2.540E+010 0.804 30098.5 C4H8OOH1-3O2<=>C4H71-4OOH+HO2 5.130E+009 1.000 30400.0 C4H8OOH1-3O2<=>C4H72-1OOH+HO2 2.540E+010 0.804 30098.5 C4H8OOH1-4O2<=>C4H71-4OOH+HO2 1.440E+007 1.380 28900.0 C4H8OOH2-3O2<=>C4H71-3OOH+HO2 5.130E+009 1.000 30400.0 C4H8OOH2-4O2<=>C4H71-3OOH+HO2 1.440E+007 1.380 28900.0 C4H8OOH1-2O2<=>C4H71-3,4OOH 1.440E+007 1.400 20800.0 C4H8OOH1-2O2<=>C4H72-3,4OOH 1.720E+009 0.900 29500.0 C4H8OOH1-2O2<=>C4H71-1,2OOH 2.440E+007 1.600 27900.0 C4H8OOH1-3O2<=>C4H71-2,4OOH 1.460E+009 1.100 33500.0 C4H8OOH1-3O2<=>C4H72-1,3OOH 1.720E+009 0.900 29500.0 C4H8OOH1-3O2<=>C4H71-1,3OOH 1.090E+004 2.400 19900.0 C4H8OOH1-4O2<=>C4H72-1,4OOH 1.360E+007 1.300 18200.0 DUP C4H8OOH1-4O2<=>C4H72-1,4OOH 4.010E+008 1.100 30100.0 DUP C4H8OOH1-4O2<=>C4H71-1,4OOH 4.800E+003 1.700 16600.0 C4H8OOH2-1O2<=>C4H72-3,4OOH 1.720E+009 0.900 29500.0 C4H8OOH2-1O2<=>C4H71-3,4OOH 1.230E+006 1.500 20000.0 C4H8OOH2-1O2<=>C4H72-1,2OOH 2.760E+008 1.200 25700.0 C4H8OOH2-3O2<=>C4H71-2,3OOH 1.460E+009 1.100 33500.0 DUP C4H8OOH2-3O2<=>C4H71-2,3OOH 1.440E+007 1.400 20800.0 DUP C4H8OOH2-3O2<=>C4H72-2,3OOH 1.750E+006 1.700 26000.0 C4H8OOH2-4O2<=>C4H71-2,4OOH 1.230E+006 1.500 20000.0 C4H8OOH2-4O2<=>C4H72-1,3OOH 4.010E+008 1.100 30100.0 C4H8OOH2-4O2<=>C4H72-2,4OOH 5.790E+001 2.900 17000.0 C4H71-3,4OOH<=>C4H7O1-3OOH-4+OH 2.440E+009 0.780 18000.0 C4H71-3,4OOH<=>C4H7O1-4OOH-2+OH 1.720E+009 0.760 11100.0 C4H72-3,4OOH<=>C4H7O2-3OOH-1+OH 6.990E+009 0.815 9788.3 C4H72-3,4OOH<=>C4H7O1-3OOH-2+OH 2.590E+009 0.690 16000.0 C4H71-2,4OOH<=>C4H7O1-2OOH-4+OH 2.350E+010 0.680 10800.0 C4H71-2,4OOH<=>C4H7O1-4OOH-2+OH 1.720E+009 0.760 11100.0 C4H72-1,3OOH<=>C4H7O1-2OOH-3+OH 1.710E+009 1.060 10900.0 C4H72-1,3OOH<=>C4H7O2-3OOH-1+OH 6.990E+009 0.815 9788.3 C4H72-1,4OOH<=>C4H7O1-2OOH-4+OH 1.710E+009 1.060 10900.0 C4H72-1,4OOH<=>C4H7O1-3OOH-4+OH 2.590E+009 0.690 16000.0 C4H71-2,3OOH<=>C4H7O1-2OOH-3+OH 2.350E+010 0.680 10800.0 C4H71-2,3OOH<=>C4H7O1-3OOH-2+OH 2.440E+009 0.780 18000.0 C4H71-3,4OOH=>C2H4+OH+HO2CH2CHO 1.230E+009 1.300 24900.0 C4H72-3,4OOH<=>C4H72-1OOH+HO2 2.568E+011 0.538 15324.7 C4H71-1,2OOH<=>NC4KET12+OH 9.000E+014 0.000 1500.0 C4H71-2,4OOH<=>C4H71-4OOH+HO2 2.670E+011 0.500 15800.0 C4H72-1,3OOH<=>C4H72-1OOH+HO2 2.568E+011 0.538 15324.7 C4H72-1,3OOH<=>C4H71-3OOH+HO2 6.030E+009 0.950 15200.0 C4H71-1,3OOH<=>NC4KET13+OH 9.000E+014 0.000 1500.0 C4H72-1,4OOH<=>C4H71-4OOH+HO2 2.568E+011 0.538 15324.7 C4H72-1,2OOH<=>NC4KET21+OH 9.000E+014 0.000 1500.0 C4H71-2,3OOH<=>C4H71-3OOH+HO2 6.030E+009 0.950 15200.0 C4H72-1,4OOH<=>C4H72-1OOH+HO2 2.670E+011 0.500 15800.0 C4H71-1,4OOH<=>NC4KET14+OH 9.000E+014 0.000 1500.0 C4H72-2,3OOH<=>NC4KET23+OH 9.000E+014 0.000 1500.0 C4H72-2,4OOH<=>NC4KET24+OH 9.000E+014 0.000 1500.0 HO2CH2CHO=>CH2O+HCO+OH 1.500E+016 0.000 42000.0 C4H72-1OOH=>CH2O+C3H5-S+OH 1.500E+016 0.000 42000.0 C4H71-4OOH=>CH2O+C3H5-A+OH 1.500E+016 0.000 42000.0 C4H71-3OOH=>C2H3CHO+CH3+OH 1.050E+016 0.000 41600.0 C4H71-3OOH=>CH3CHO+C2H3+OH 1.050E+016 0.000 41600.0 !REF: NC4KET12=>C2H5CHO+HCO+OH 1.050E+016 0.000 41600.0 NC4KET13=>CH3CHO+CH2CHO+OH 1.050E+016 0.000 43000.0! EA+1.4K,20140430 KWZ 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 43000.0! EA+1K,20140430 KWZ !REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 C2H5COCH3+OH<=>CH2CH2COCH3+H2O 7.550E+009 0.970 1586.0 !REF:ANALOGY TO C2H5COC2H5+OH<=>PRODUCTS; CURRAN 1995 C2H5COCH3+OH<=>CH3CHCOCH3+H2O 8.450E+011 0.000 -228.0 !REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 C2H5COCH3+OH<=>C2H5COCH2+H2O 5.100E+011 0.000 1192.0 !REF:ANALOGY TO C3H8+X<=>PC3H7+HX X 0.5 TSANG 88; CURRAN 1995 C2H5COCH3+HO2<=>CH2CH2COCH3+H2O2 2.380E+004 2.550 16490.0 !REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+HO2<=>CH3CHCOCH3+H2O2 2.000E+011 0.000 8698.0 C2H5COCH3+HO2<=>C2H5COCH2+H2O2 2.380E+004 2.550 14690.0 !REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 C2H5COCH3+O<=>CH2CH2COCH3+OH 2.250E+013 0.000 7700.0 !REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+O<=>CH3CHCOCH3+OH 3.070E+013 0.000 3400.0 !REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 C2H5COCH3+O<=>C2H5COCH2+OH 5.000E+012 0.000 5962.0 !REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 C2H5COCH3+H<=>CH2CH2COCH3+H2 9.160E+006 2.000 7700.0 !REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+H<=>CH3CHCOCH3+H2 4.460E+006 2.000 3200.0 !REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 C2H5COCH3+H<=>C2H5COCH2+H2 9.300E+012 0.000 6357.0 !REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 C2H5COCH3+O2<=>CH2CH2COCH3+HO2 2.050E+013 0.000 51310.0 !REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+O2<=>CH3CHCOCH3+HO2 1.550E+013 0.000 41970.0 !REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+O2<=>C2H5COCH2+HO2 2.050E+013 0.000 49150.0 !REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 C2H5COCH3+CH3<=>CH2CH2COCH3+CH4 3.190E+001 3.170 7172.0 !REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+CH3<=>CH3CHCOCH3+CH4 1.740E+000 3.460 3680.0 !REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 C2H5COCH3+CH3<=>C2H5COCH2+CH4 1.620E+011 0.000 9630.0 !REF:ANALOGY TO C3H8+X<=>PC3H7+HX X 0.5 TSANG 88; CURRAN 1995 C2H5COCH3+CH3O<=>CH2CH2COCH3+CH3OH 2.170E+011 0.000 6460.0 !REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+CH3O<=>CH3CHCOCH3+CH3OH 1.450E+011 0.000 2771.0 !REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+CH3O<=>C2H5COCH2+CH3OH 2.170E+011 0.000 4660.0 !REF:ANALOGY TO C3H8+X<=>PC3H7+HX X 0.5 TSANG 88; CURRAN 1995 C2H5COCH3+CH3O2<=>CH2CH2COCH3+CH3O2H 3.010E+012 0.000 19380.0 !REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+CH3O2<=>CH3CHCOCH3+CH3O2H 2.000E+012 0.000 15250.0 !REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+CH3O2<=>C2H5COCH2+CH3O2H 3.010E+012 0.000 17580.0 !REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 C2H5COCH3+C2H3<=>CH2CH2COCH3+C2H4 5.000E+011 0.000 10400.0 !REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+C2H3<=>CH3CHCOCH3+C2H4 3.000E+011 0.000 3400.0 !REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 C2H5COCH3+C2H3<=>C2H5COCH2+C2H4 6.150E+010 0.000 4278.0 !REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 C2H5COCH3+C2H5<=>CH2CH2COCH3+C2H6 5.000E+010 0.000 13400.0 !REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+C2H5<=>CH3CHCOCH3+C2H6 3.000E+010 0.000 8600.0 !REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+C2H5<=>C2H5COCH2+C2H6 5.000E+010 0.000 11600.0 !REF: CURRAN AND GAFFURI, 1995 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 !REF: CH2CH2COCH3<=>C2H4+CH3CO 1.000E+014 0.000 18000.0 !REF: WKM 19/ 04/ 2010 C2H5COCH2<=>CH2CO+C2H5 1.000E+014 0.000 35000.0 !REF:ANALOGY WITH IC3H6CHO+X --> PRODUCTS C2H3COCH3+H<=>CH3CHCOCH3 5.000E+012 0.000 1200.0 !REF:ANALOGY WITH IC3H6CHO+X --> PRODUCTS CH3CHCO+CH3<=>CH3CHCOCH3 1.230E+011 0.000 7800.0 !REF:ANALOGY WITH ACETALDEHYDE 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 !REF:HALF OF CH2O+HO2 NC3H7CHO+HO2<=>NC3H7CO+H2O2 4.090E+004 2.500 10200.0 !REF:ANALOGY WITH ACETALDEHYDE NC3H7CHO+CH3<=>NC3H7CO+CH4 2.890E-003 4.620 3210.0 NC3H7CHO+CH3O<=>NC3H7CO+CH3OH 1.000E+012 0.000 3300.0 !REF:PITZ ESTIMATE NC3H7CHO+CH3O2<=>NC3H7CO+CH3O2H 4.090E+004 2.500 10200.0 !REF:CURRAN ESTIMATE NC3H7CHO+OH<=>C3H6CHO-3+H2O 5.280E+009 0.970 1586.0 NC3H7CHO+OH<=>C3H6CHO-2+H2O 4.680E+007 1.610 -35.0 NC3H7CHO+OH<=>C3H6CHO-1+H2O 5.520E+002 3.120 -1176.0 NC3H7CHO+HO2<=>C3H6CHO-3+H2O2 2.379E+004 2.550 16490.0 NC3H7CHO+HO2<=>C3H6CHO-2+H2O2 9.640E+003 2.600 13910.0 NC3H7CHO+HO2<=>C3H6CHO-1+H2O2 3.440E+012 0.050 17880.0 !REF:CURRAN ESTIMATE NC3H7CHO+CH3O2<=>C3H6CHO-3+CH3O2H 2.379E+004 2.550 16490.0 NC3H7CHO+CH3O2<=>C3H6CHO-2+CH3O2H 9.640E+003 2.600 13910.0 NC3H7CHO+CH3O2<=>C3H6CHO-1+CH3O2H 3.440E+012 0.050 17880.0 NC3H7CO<=>NC3H7+CO 1.000E+011 0.000 9600.0 !REF:REVERSE ADDN. ACROSS DOUBLE BOND. FORWARD FROM THERMRXN. CURRAN 95. C3H6CHO-3<=>C2H4+CH2CHO 7.400E+011 0.000 21970.0 !REF:CURRAN ESTIMATE C2H5CHCO+H<=>C3H6CHO-1 5.000E+012 0.000 1200.0 C2H3CHO+CH3<=>C3H6CHO-1 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 !REF:ANALOGY WITH ACETALDEHYDE SC3H5CHO+OH<=>SC3H5CO+H2O 2.690E+010 0.760 -340.0 !REF:PITZ ESTIMATE C3H5-S+CO<=>SC3H5CO 5.000E+012 0.000 8000.0 !REF:ANALOGY WITH IC3H5CHO+X --> IC3H5CO+HX 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 !REF:CURRAN ESTIMATE 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 !********************iso butane************************************************* !REF:OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253 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/ !REF:OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253. IC4H10<=>TC4H9+H 2.510E+098 -23.810 145300.0 IC4H10<=>IC4H9+H 9.850E+095 -23.110 147600.0 !REF:TSANG, J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) 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 !REF:JOE MICHAELS SYMP. PAPER 2008. IC4H10+OH<=>TC4H9+H2O 2.925E+004 2.531 -1659.0 IC4H10+OH<=>IC4H9+H2O 6.654E+004 2.665 -168.9 !REF:ALLARA AND SHAW ANALOG IC4H10+C2H5<=>IC4H9+C2H6 1.510E+012 0.000 10400.0 !REF:FROM ISOBUTYL RATE IC4H10+C2H5<=>TC4H9+C2H6 1.000E+011 0.000 7900.0 !REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. IC4H10+HO2<=>IC4H9+H2O2 6.120E+001 3.590 17160.0 !REF: X0.666 IC4H10+HO2<=>TC4H9+H2O2 4.332E+002 3.010 12090.0 !REF:FIT TO TSANG 90 AND COHEN DATA !REF:NIST STANDARD REFERENCE DATABASE 17 -2Q98 IC4H10+O<=>TC4H9+OH 1.968E+005 2.402 1150.0 IC4H10+O<=>IC4H9+OH 4.046E+007 2.034 5136.0 !REF:ANALOGY TO C3H8+CH3O IC4H10+CH3O<=>IC4H9+CH3OH 4.800E+011 0.000 7000.0 !REF:TAMURA ESTIMATE IC4H10+CH3O<=>TC4H9+CH3OH 1.900E+010 0.000 2800.0 !REF: IC4H10+O2<=>IC4H9+HO2 9.000E+013 0.000 52290.0 IC4H10+O2<=>TC4H9+HO2 1.000E+013 0.000 48200.0 !REF:BASED ON (SCALED AS PER CARSTENSEN !REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. IC4H10+CH3O2<=>IC4H9+CH3O2H 2.079E+000 3.970 18280.0 !REF:SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) IC4H10+C2H5O2<=>IC4H9+C2H5O2H 2.550E+013 0.000 20460.0 !REF:ANALOGY TO C2H6+HO2 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 !REF:ANALOGY WITH RH+RO2 --> R+RO2H IC4H10+O2CHO<=>IC4H9+HO2CHO 2.520E+013 0.000 20440.0 IC4H10+O2CHO<=>TC4H9+HO2CHO 2.800E+012 0.000 16010.0 !REF:WESTBROOK ESTIMATE IC4H10+SC4H9O2<=>IC4H9+SC4H9O2H 2.250E+013 0.000 20460.0 !REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 IC4H10+SC4H9O2<=>TC4H9+SC4H9O2H 2.800E+012 0.000 16000.0 !REF:WESTBROOK ESTIMATE IC4H10+PC4H9O2<=>IC4H9+PC4H9O2H 2.250E+013 0.000 20460.0 !REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 IC4H10+PC4H9O2<=>TC4H9+PC4H9O2H 2.800E+012 0.000 16000.0 !REF:BASED ON (SCALED AS PER CARSTENSEN !REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. IC4H10+CH3O2<=>TC4H9+CH3O2H 1.366E+002 3.120 13190.0 !REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 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 !REF:WESTBROOK AND PITZ ESTIMATE (1983) IC4H10+IC4H9<=>TC4H9+IC4H10 2.500E+010 0.000 7900.0 !REF:ESTIMATE 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 !REF: IC4H9<=>TC4H9 3.560E+010 0.880 34600.0 !REF:CURRAN INT J CHEM KINET 38:250?275, 2006 !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 !REF: 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 !REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION, SEATTLE, AUGUST, 1988. IC4H9O2+C4H10<=>IC4H9O2H+SC4H9 1.120E+013 0.000 17700.0 TC4H9O2+C4H10<=>TC4H9O2H+SC4H9 1.120E+013 0.000 17700.0 !REF:WESTBROOK ESTIMATE IC4H9O2+C4H10<=>IC4H9O2H+PC4H9 1.700E+013 0.000 20460.0 TC4H9O2+C4H10<=>TC4H9O2H+PC4H9 1.700E+013 0.000 20460.0 !REF:ESTIMATE 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 !REF:ANALOGY TO C3H6+HO2. IC4H9O2+C3H6<=>IC4H9O2H+C3H5-A 5.350E-002 4.207 13288.1 TC4H9O2+C3H6<=>TC4H9O2H+C3H5-A 5.350E-002 4.207 13288.1 !REF:WESTBROOK ESTIMATE 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 !REF:PITZ ESTIMATE C2H4+TC4H9O2<=>C2H3+TC4H9O2H 8.590E+000 3.754 27132.0 !REF:WESTBROOK ESTIMATE TC4H9O2+CH4<=>TC4H9O2H+CH3 1.130E+013 0.000 20460.0 !REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 H2+TC4H9O2<=>H+TC4H9O2H 3.010E+013 0.000 26030.0 !REF:WESTBROOK ESTIMATE 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 !REF:HALF OF CH2O+HO2 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 !REF:ESTIMATE? IC4H9O2+HO2<=>IC4H9O2H+O2 1.750E+010 0.000 -3275.0 TC4H9O2+HO2<=>TC4H9O2H+O2 1.750E+010 0.000 -3275.0 !REF:WESTBROOK ESTIMATE 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 !REF: 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 !REF:ESTIMATE 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 !REF:PITZ ESTIMATE: ANALOGY WITH C2H4+CH3O2 IC4H9O2+C2H4<=>IC4H9O2H+C2H3 8.590E+000 3.754 27132.0 !REF:WESTBROOK ESTIMATE IC4H9O2+CH4<=>IC4H9O2H+CH3 1.130E+013 0.000 20460.0 !REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 H2+IC4H9O2<=>H+IC4H9O2H 3.010E+013 0.000 26030.0 !REF:WESTBROOK ESTIMATE 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 !REF: IC4H9O2H<=>IC4H9O+OH 1.500E+016 0.000 42500.0 TC4H9O2H<=>TC4H9O+OH 5.950E+015 0.000 42540.0 !REF:ANALOGY CH3O+X --> CH2O+HX TSANG/ HAMPSON 86 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 !REF:CURRAN INC. INT J CHEM KINET 38: 250?275, 2006 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 !REF:!ZABARNICK, S. AND HEICKLEN, J., IJCK, 17, 503 (1985). IC4H9O+O2<=>IC3H7CHO+HO2 1.930E+011 0.000 1660.0 !REF:PITZ ESTIMATE TC4H9O+O2<=>IC4H8O+HO2 8.100E+011 0.000 4700.0 !REF:FLOWERS, M.C.; PARKER, R.M. INTL. J. CHEM. KINET. 443-452, 1971. !REF: X 2.0 IC4H8O<=>IC3H7CHO 4.180E+013 0.000 52720.0 !REF: 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 !REF:ANALOGY WITH C3H5-A+X --> PRODUCTS. LITERATURE VALUES TC3H6CHO+H<=>IC3H7CHO 2.000E+014 0.000 0.0 !REF:TSANG J. PHYS. CHEM. REF. DATA 17, 887 (1988) IC3H7+HCO<=>IC3H7CHO 1.810E+013 0.000 0.0 !REF: IC3H7CHO+HO2<=>IC3H7CO+H2O2 3.000E+012 0.000 11920.0 !REF:BALDWIN, R.R.; WALKER, R.W. !REF:SYMP. INTL. COMB. PROC. 1979, 17, 525. IC3H7CHO+HO2<=>TC3H6CHO+H2O2 8.000E+010 0.000 11920.0 !REF:BIRRELL, R.N.; TROTMAN-DICKENSON, A.F. J. CHEM. SOC. 1960, 2059 IC3H7CHO+CH3<=>IC3H7CO+CH4 3.980E+012 0.000 8700.0 !REF:SINGLETON, D.L. ET AL. CAN. J. CHEM. 1977, 55, 3321. IC3H7CHO+O<=>IC3H7CO+OH 7.180E+012 0.000 1389.0 !REF:!BALDWIN, R.R. ET AL. J. CHEM. SOC. FAR. TRANS. 1979, 75, 1433 IC3H7CHO+O2<=>IC3H7CO+HO2 4.000E+013 0.000 37600.0 !REF:SEMMES ET AL. INTL. J. CHEM. KINET. 1985, 17, 303. IC3H7CHO+OH<=>IC3H7CO+H2O 2.690E+010 0.760 -340.0 IC3H7CHO+OH<=>TC3H6CHO+H2O 1.684E+012 0.000 -781.0 !REF: CURRAN ESTIMATE 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 !REF:NAROZNIK, M; NIEDZIELSKI, J. J. PHOTOCHEM. 1986, 32, 281 IC3H7+CO<=>IC3H7CO 1.500E+011 0.000 4810.0 !REF:CURRAN ESTIMATE !C3H6+HCO<=>IC3H6CHO 1.000E+011 0.000 7800.0 C2H3CHO+CH3<=>IC3H6CHO 1.000E+011 0.000 7800.0 !REF: !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 !TC4H9O2<=>IC4H8+HO2 7.612E+042 -9.410 41490.0 !REF: IC4H8OOH-TO2<=>IC4KETIT+OH 4.000E+011 0.000 31500.0 !REF:ANALOGY TO 1ST ISOMERISATION !REF:ANALOGY TO QOOH B-SCISSION !!C4H8OOH2-4<=>C4H8O1-3+OH 032114ADD !TIC4H7Q2-I=>TC4H7O2H-CYII+OH 2.440E+009 0.780 18000.0 !!C4H8OOH2-4=>OH+CH3CHO+C2H4 032114ADD !TC4H7O2H-CYII=>CH3COCH2+CH2O+OH 3.080E+008 1.500 23500.0 !!NC4KET14=>CH2CH2CHO+CH2O+OH 032414ADD !TIC4H7Q2-I=>TC3H5OOH+CH2O+OH 1.500E+016 0.000 42000.0 !!PC4H9O2H<=>PC4H9O+OH 032414ADD !TC3H5OOH=>CH3COCH2+OH 1.500E+016 0.000 42500.0 !REF:CURRAN ESTIMATE !IC4H7OOH+HO2<=>TIC4H7Q2-I 1.000E+011 0.000 10600.0 !REF: IC4H8OOH-TO2<=>TIC4H7Q2-I 6.000E+011 0.000 34500.0 !REF:CURRAN ESTIMATE CH2O2H<=>CH2O+OH 9.000E+014 0.000 1500.0 !REF: !IC4H8+HO2<=>TC4H8O2H-I 3.970E+011 0.000 12620.0 !REF:GREEN 2003 !IC4H8O2H-T<=>IC4H8O+OH 3.090E+012 0.000 13400.0 !TC4H8O2H-I<=>IC4H8O+OH 3.980E+012 0.000 17000.0 ! REF: GREEN 2003 DIVIDED BY 2 IC4H8O2H-T<=>IC4H8O+OH 1.55E+012 0.000 13400.0 !REF:ANALOGY WITH C3H5-A+X --> PRODUCTS. LITERATURE VALUES TC3H6CHO+CH2O<=>IC3H7CHO+HCO 2.520E+008 1.900 18190.0 TC3H6CHO+IC4H8<=>IC3H7CHO+IC4H7 4.700E+002 3.300 19840.0 !REF:ANALOGY TO 1C4H8+OH IC3H6CO+OH<=>IC3H7+CO2 1.730E+012 0.000 -1010.0 !REF:CURRAN ESTIMATE TC3H6CHO+OH<=>TC3H6OHCHO 5.000E+013 0.000 0.0 !REF:!TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) C3H6OH2-1+HCO<=>TC3H6OHCHO 1.810E+013 0.000 0.0 !REF:ANALOGY WITH CH3CHOH --> CH3CHO+H. !REF:NATARAJAN & BHASKARAN SYMP. INTL. SHOCK 13 CH3COCH3+H<=>C3H6OH2-1 8.000E+012 0.000 9500.0 C2H5CHO+H<=>C3H6OH1-2 8.000E+012 0.000 9500.0 !REF:BASED ON IC4H8+H<=>IC4H9 IC3H5OH+H<=>C3H6OH2-1 6.250E+011 0.510 4020.0 !REF:REVERSE BY ANALOGY HCO+OH --> PRODUCTS C3H5-T+OH<=>IC3H5OH 5.000E+013 0.000 0.0 !REF: 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 !REF:REVERSE ANALOGY IC4H8+CH3 --> NEOC5H11. !REF:SLAGLE ET AL. J. PHYS. CHEM. 1991, 95 IC3H5CHO+HO2<=>IC3H5O2HCHO 2.230E+011 0.000 10600.0 !REF:!MIYOSHI, A; MATSUI, H; WASHIDA, N.; J. PHYS. CHEM. 1990, 94, 3016 C3H6OH2-1+O2<=>CH3COCH3+HO2 1.500E+012 0.000 5000.0 C3H6OH1-2+O2<=>C2H5CHO+HO2 1.500E+012 0.000 5000.0 !REF:CURRAN ESTIMATE IC3H6CO+OH<=>C3H6OH2-1+CO 2.000E+012 0.000 -1010.0 !REF:!LOHDI, Z.H.; WALKER, R.W.; J. CHEM. SOC. FARAD. 1991 87, 2361 (C3H5-A+HO2) (X 0.5) TC3H6CHO+HO2<=>IC3H7CHO+O2 3.675E+012 0.000 1310.0 !REF:CURRAN ESTIMATE TC3H6CHO+CH3<=>IC3H5CHO+CH4 3.010E+012 -0.320 -131.0 !REF:REVERSE ADDN. ACROSS DOUBLE BOND. FORWARD FROM THERMRXN. CURRAN 95 TC4H8CHO<=>IC3H5CHO+CH3 1.000E+013 0.000 26290.0 TC4H8CHO<=>IC4H8+HCO 8.520E+012 0.000 20090.0 !REF:CURRAN ESTIMATE 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 !REF:PITZ ESTIMATE IC4H7O+IC4H8<=>IC4H7OH+IC4H7 2.700E+011 0.000 4000.0 !REF: IC4H6OH+HO2=>CH2CCH2OH+CH2O+OH 1.446E+013 0.000 0.0 !REF:CURRAN ESTIMATE 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 !REF:CURRAN ESTIMATE 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 C3H5-A+C2H2<=>C*CC*CCJ 1.000E+012 0.000 6883.4 C3H5-A+C2H3=>C5H6+H+H 1.600E+035 -14.000 61137.7 C3H4-A+C3H3<=>C6H6+H 1.400E+012 0.000 9990.4 !REF:LASKIN ET AL. IJCK 32 589-614 2000 C4H6+C2H3=>C6H6+H2+H 5.620E+011 0.000 3240.0 C4H5-N+C2H2<=>C6H6+H 1.600E+016 -1.330 5400.0 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 !REF:ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) C4H3-I+CH3<=>C5H6 1.000E+012 0.000 0.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 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 !REF:WANG ET AL. C&F, 110: 173. 1994 C6H5+H(+M)<=>C6H6(+M) 1.000E+014 0.000 0.0 LOW/ 6.600E+075 -16.300 7000.0/ TROE/ 1.000E+000 1.000E-001 5.849E+002 6.113E+003/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ !REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 C6H6+O2<=>C6H5+HO2 6.300E+013 0.000 60000.0 !REF:ALZUETA ET AL. IJCK 32: 498-522 (2000) C6H6+O<=>C6H5O+H 2.200E+013 0.000 4530.0 !REF:ALZUETA ET AL. IJCK 32: 498-522 (2000) C6H6+O<=>C6H5+OH 2.000E+013 0.000 14700.0 !REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 C6H6+H<=>C6H5+H2 2.500E+014 0.000 16000.0 !REF:ESTIMATED C6H6+CH3<=>C6H5+CH4 7.320E+012 0.000 18920.0 !REF:ESTIMATED C6H6+HO2<=>C6H5+H2O2 5.500E+012 0.000 28900.0 !REF:CHEN&BOZ J. PHYS. CHEM. A 108: 4632 - 4652 2004 C6H6+OH<=>C6H5+H2O 1.200E+000 4.100 -301.0 !REF:TAKAMASA SETA, MASAKAZU NAKAJIMA, AND AKIRA MIYOSHI J. PHYS. CHEM. A, 2006, 110 (15), 5081-5090 C6H6+OH<=>C6H5OH+H 1.320E+002 3.250 5590.0 !REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 C6H5=>H+C4H2+C2H2 4.300E+012 0.620 77294.0 !REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 C6H5+CH2O<=>C6H6+HCO 8.550E+004 2.190 38.0 !REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 C6H5+HCO<=>C6H6+CO 8.550E+004 2.190 38.0 !REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 C6H5+HO2<=>C6H5O+OH 5.000E+012 0.000 0.0 !REF:FRANK ET AL. SYMP (INT) COMBUST, [PROC] 1994, 25, 833. C6H5+O2<=>C6H5O+O 2.600E+013 0.000 6120.0 !REF:FRANK ET AL. SYMP (INT) COMBUST, [PROC] 1994, 25, 833. C6H5+O2<=>O-C6H4O2+H 3.000E+013 0.000 8980.0 !REF:DA SILVA AND BOZZELLI J PHYS CHEM 112: 3566-3575 C6H5+O2<=>C6H5OO 1.860E+013 -0.220 -711.0 !REF:DA SILVA AND BOZZELLI J PHYS CHEM 112: 3566-3575 C6H5OO<=>C6H5O+O 1.270E+015 -0.246 38536.0 !REF:WKM ESTIMATED C6H5O+OH<=>C6H5OOH 2.000E+013 0.000 0.0 !REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 C6H5OO+C6H5OH<=>C6H5OOH+C6H5O 1.330E+011 0.000 14000.0 !REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 C6H5OH+O2<=>C6H5O+HO2 1.000E+013 0.000 38800.0 C6H5OH+O<=>OC6H4OH+H 1.600E+013 0.000 3400.0 C6H5OH+H<=>C6H5O+H2 1.200E+014 0.000 12400.0 C6H5OH+O<=>C6H5O+OH 1.300E+013 0.000 2900.0 C6H5OH+OH<=>C6H5O+H2O 1.400E+008 1.400 -960.0 C6H5OH+HO2<=>C6H5O+H2O2 1.000E+012 0.000 10000.0 C6H5OH+CH3<=>C6H5O+CH4 1.800E+011 0.000 7700.0 C6H5OH+C6H5<=>C6H5O+C6H6 4.900E+012 0.000 4400.0 C6H5OH+C3H5-A<=>C6H5O+C3H6 4.900E+011 0.000 9400.0 C6H5OH+C4H5-I<=>C6H5O+C4H6 4.900E+011 0.000 9400.0 C6H5OH+H<=>C6H4OH+H2 1.700E+014 0.000 16000.0 C6H5OH+O<=>C6H4OH+OH 2.000E+013 0.000 14700.0 C6H5OH+OH<=>C6H4OH+H2O 1.400E+013 0.000 4600.0 C6H5OH+HO2<=>C6H4OH+H2O2 4.000E+011 0.000 28900.0 C6H5OH+CH3<=>C6H4OH+CH4 2.000E+012 0.000 15000.0 C6H4OH+O2<=>OC6H4OH+O 2.100E+013 0.000 6100.0 C6H4OH+H<=>C6H5OH 1.000E+014 0.000 0.0 OC6H4OH<=>C5H4OH+CO 7.400E+011 0.000 43800.0 !REF:WKM REDUCED FROM 2.5E+14 !REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 C6H5O+H(+M)<=>C6H5OH(+M) 2.000E+014 0.000 0.0 LOW/ 1.000E+094 -21.840 13880.0/ TROE/ 4.300E-002 3.042E+002 6.000E+004 5.896E+003/ !REF:XU AND LIN J PHYS CHEM 110 1672-1677 2006 !REF:WKM A FACTOR *0.5 TO FIT PYROLYSIS DATA C6H5OH<=>C5H6+CO 4.310E+015 -0.610 74115.0 !REF:BAULCH AND COBOS !REF:EVALUATED KINETIC DATA FOR COMBUSTION MODELLING J. PHYS. CHEM. REF. DATA 21, 411-429 (1992) !REF:WKM A FACTOR REDUCED FROM 2.5E+11 TO 2.0E+11 TO FIT DATA BENZENE FLOW REACTOR DATA (LOVELL) C6H5O<=>CO+C5H5 2.000E+011 0.000 43900.0 !REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 C6H5O+H<=>CO+C5H6 1.000E+013 0.000 0.0 C6H5O+O<=>C5H5+CO2 1.000E+013 0.000 0.0 C6H5O+O<=>OC6H4OH 2.600E+010 0.470 800.0 !REF:WKM !REF:ESTIMATED TO IMPROVE AGREEMENT WITH !REF:TOLUENE FLOW REACTOR DATA. PATHWAY TO FORM !REF:PARABENZOQUINONE REMOVED AS IT CAUSED IT TO BUILD !REF:UP AND IT IS NOT SEEN IN THE EXPERIMENT C6H5O+HO2<=>O-OC6H5OJ+OH 2.000E+012 0.000 0.0 !REF: WKM ESTIMATED FROM METHODS DESCRIBED IN CURRAN INT J CHEM KINET 38: 250-275, 2006 P-C6H4O2+H<=>P-OC6H5OJ 4.000E+012 0.000 9740.0 !REF: WKM ESTIMATED FROM METHODS DESCRIBED IN CURRAN INT J CHEM KINET 38: 250-275, 2006 O-C6H4O2+H<=>O-OC6H5OJ 4.000E+012 0.000 6960.0 !REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 C6H5O+O<=>P-C6H4O2+H 4.250E+013 0.000 0.0 C6H5O+O<=>O-C6H4O2+H 8.500E+013 0.000 0.0 O-C6H4O2<=>C5H4O+CO 1.000E+012 0.000 40000.0 P-C6H4O2<=>C5H4O+CO 3.700E+011 0.000 59000.0 P-C6H4O2+H<=>C5H5O+CO 2.500E+013 0.000 4700.0 P-C6H4O2+H<=>P-C6H3O2+H2 2.000E+012 0.000 8100.0 P-C6H4O2+O<=>P-C6H3O2+OH 1.400E+013 0.000 14700.0 P-C6H4O2+OH<=>P-C6H3O2+H2O 1.000E+006 2.000 4000.0 P-C6H3O2+H<=>P-C6H4O2 1.000E+014 0.000 0.0 P-C6H3O2+H<=>2C2H2+2CO 1.000E+014 0.000 0.0 P-C6H3O2+O=>C2H2+HCCO+2CO 1.000E+014 0.000 0.0 !REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 P-C6H4O2+O=>2CO+C2H2+CH2CO 3.000E+013 0.000 5000.0 C5H5+H(+M)<=>C5H6(+M) 2.600E+014 0.000 0.0 LOW/ 4.400E+080 -18.280 12994.0/ TROE/ 6.800E-002 4.007E+002 4.136E+003 5.502E+003/ CO/ 1.50/ CO2/ 2.00/ H2O/ 6.00/ H2/ 2.00/ CH4/ 2.00/ !REF:MACKIE ET AL. PHYS CHEM CHEM PHYS 3 2467 2001 !REF:TROE FIT ADDED BY WKM (CHEMDIS) C5H6(+M)<=>C3H4-A+C2H2(+M) 3.800E+017 0.000 104000.0 LOW/ 1.000E+098 -22.250 126321.5/ TROE/ 1.441E-001 5.358E+000 3.284E+003 6.710E+009/ CO/ 1.50/ CO2/ 2.00/ H2O/ 6.00/ H2/ 2.00/ CH4/ 2.00/ !REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+O2<=>C5H5+HO2 4.000E+013 0.000 37150.0 C5H6+HO2<=>C5H5+H2O2 1.100E+004 2.600 12900.0 C5H6+OH<=>C5H5+H2O 3.080E+006 2.000 0.0 !REF:ROY AND FRANK, 21ST INTERNATIONAL SYMPOSIUM ON SHOCKWAVES, 1997 PPER 1560 C5H6+H<=>C5H5+H2 7.200E+013 0.000 3500.0 !REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+H<=>C2H2+C3H5-A 1.548E+037 -6.180 32890.0 C5H6+O<=>C5H5+OH 4.800E+004 2.710 1100.0 C5H6+C2H3<=>C5H5+C2H4 1.200E-001 4.000 0.0 !REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 C5H6+C6H5O<=>C5H5+C6H5OH 3.160E+011 0.000 8000.0 !REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+CH3<=>C5H5+CH4 1.800E-001 4.000 0.0 !REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+C6H5<=>C5H5+C6H6 1.000E-001 4.000 0.0 !REF:ON OTHER CONDITIONS. C5H6+C5H5<=>C6H6+C4H5-N 5.000E+009 0.000 0.0 !REF:LIN J COMPUT CHEM 21 415-425 2000 C5H5<=>C3H3+C2H2 1.980E+068 -15.000 124900.0 !REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H5+O<=>C4H5-N+CO 3.200E+013 -0.170 440.0 C5H5+O<=>C5H4O+H 5.800E+013 -0.020 20.0 C5H5+OH<=>C5H5OH 6.500E+014 -0.850 -2730.0 DUP C5H5+OH<=>C5H5OH 1.100E+043 -8.760 18730.0 DUP C5H5+OH<=>C5H5OH 1.100E+059 -13.080 33450.0 DUP C5H5+OH<=>C5H4OH+H 3.500E+057 -12.180 48350.0 !REF:RISTORI ET AL. COMBUST. SCI. AND TECH 2001. VOL. 167. PP. 223-256 C5H5+OH<=>C4H6+CO 4.000E+014 0.000 4500.0 C5H5+HO2<=>C5H5O+OH 6.300E+029 -4.690 11650.0 !REF:WKM REDUCED BY 50% TO PROVIDE !REF:AGREEMENT WITH C5H6 SHOCK TUBE DATA !REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H5+O2<=>C4H4O+HCO 6.000E+018 -2.480 10970.0 !REF:ALZUETA ET AL. INT J CHEM KINET: 32: 498-522, 2000 C4H4O+H<=>C3H5-A+CO 6.600E+013 -0.020 2740.0 DUP C4H4O+H<=>C3H5-A+CO 5.900E+006 2.000 1300.0 DUP C4H4O+O<=>CH2CHO+HCCO 3.000E+008 1.450 -860.0 C4H4O+OH<=>C3H5-A+CO2 3.000E+012 0.000 0.0 !REF:LIN J COMPUT CHEM 21 415-425 2000 C3H3+C2H2<=>C#CC*CCJ 4.110E+072 -18.200 45400.0 C#CC*CCJ<=>C5H5 8.000E+013 0.000 34058.3 C#CC*CCJ+H<=>C5H6 1.000E+014 0.000 0.0 !REF:LINDSTEDT C&F 99:551-561 (1994) C#CC*CCJ+H<=>C5H6-L 1.000E+010 0.000 0.0 C5H6-L+O<=>C#CC*CCJ+OH 1.000E+010 0.000 0.0 C5H6-L+OH<=>C#CC*CCJ+H2O 1.000E+010 0.000 0.0 !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H5OH+H<=>C5H4OH+H2 3.200E+012 0.000 0.0 C5H5OH+H<=>C5H5O+H2 4.000E+013 0.000 6094.0 C5H5OH+OH<=>C5H4OH+H2O 5.500E+012 0.000 1731.0 C5H5OH+OH<=>C5H5O+H2O 1.000E+013 0.000 1697.0 C5H5OH+O<=>C5H4OH+OH 4.700E+011 0.000 0.0 C5H5OH+O<=>C5H5O+OH 1.000E+013 0.000 4683.0 C5H5OH+HO2<=>C5H4OH+H2O2 3.600E+003 2.550 10531.0 C5H5OH+HO2<=>C5H5O+H2O2 1.000E+013 0.000 15800.0 C5H5O<=>C5H4O+H 2.900E+032 -6.500 21220.0 C5H5O<=>C4H5-N+CO 1.100E+079 -19.620 66250.0 C5H5O<=>CJ*CC*CC*O 2.000E+013 0.000 14338.0 !REF:ESTIMATED FROM METHODS DESCRIBED IN CURRAN'S N-HEPTANE C&F 114: 149-177 (1998) CJ*CC*CC*O<=>C*CC*CCJ*O 4.300E+011 -1.050 4118.0 !REF:WKM ANALOGY TO C2H5+CO<=>C2H5CO C4H5-N+CO<=>C*CC*CCJ*O 1.510E+011 0.000 4810.0 !REF:SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 CJ*CC*CC*O<=>C2H2+CJ*CC*O 3.000E+013 0.000 43710.0 CJ*CC*O<=>C2H3CO 1.400E+009 0.980 32100.0 C2H2+HCO<=>CJ*CC*O 7.770E+006 1.410 7755.0 !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. C5H4OH+H<=>C5H5OH 1.000E+014 0.000 0.0 C5H4OH+H<=>C5H4O+H2 2.100E+013 0.000 54000.0 C5H4OH+O2<=>C5H4O+HO2 3.000E+013 0.000 5000.0 !REF:WANG AND BREZINSKY J PHYS CHEM A 102: 1530 1998 C5H4O=>CO+C2H2+C2H2 5.700E+032 -6.760 68500.0 DUP C5H4O=>CO+C2H2+C2H2 6.200E+041 -7.870 98700.0 DUP !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H4O+H<=>C4H5-N+CO 2.100E+061 -13.270 40810.0 !REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. C5H4O+O<=>C4H4+CO2 1.000E+013 0.000 2000.0 C5H4O+H<=>C5H3O+H2 2.000E+012 0.000 8100.0 C5H4O+O<=>C5H3O+OH 1.400E+013 0.000 1470.0 C5H4O+OH<=>C5H3O+H2O 1.100E+008 1.420 1450.0 C5H3O+H<=>C5H4O 1.000E+014 0.000 0.0 !REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 C5H3O+O2=>CO2+C2H2+HCCO 9.700E+058 -13.470 38180.0 C5H3O=>C2H2+CO+C2H 2.000E+013 0.000 51000.0 !REF:ARENDS ET AL. J PHYS CHEM 97: 7914 1993 C5H7<=>C*CCJC*C 3.200E+015 0.000 39500.0 !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. C5H7+H<=>C5H6+H2 3.600E+012 0.000 0.0 C5H7+O<=>C5H6+OH 1.000E+013 0.000 0.0 !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H7+OH<=>C5H6+H2O 2.400E+013 0.000 0.0 C5H7+O2<=>OC5H7O 8.900E+024 -3.800 20000.0 !REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+H<=>C5H7 2.400E+073 -17.850 31500.0 C5H6+H<=>C*CCJC*C 1.100E+014 -0.160 3100.0 C5H6+O<=>C5H5O+H 8.900E+012 -0.150 590.0 DUP C5H6+O<=>C5H5O+H 5.600E+012 -0.060 200.0 DUP C5H6+OH<=>C*CCJC*COH 1.100E+013 -0.070 870.0 C5H6+HO2<=>C5H7+O2 1.300E+015 -1.070 9530.0 C5H6+HCO<=>C5H5+CH2O 1.080E+008 1.900 16000.0 C5H6+C2H3<=>C6H6+CH3 2.100E+067 -16.080 42460.0 !REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 C5H6+C4H5-I<=>C5H5+C4H6 6.000E+012 0.000 0.0 !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C*CCJC*C<=>C*CC*CCJ 5.400E+011 -0.700 60.0 C*CC*CCJ+H<=>C*CC*CC 2.300E+020 -1.600 3020.0 C*CC*CC+H<=>C4H6+CH3 5.200E+071 -16.380 51000.0 !REF:MARINOV ET AL. COMBUST SCI TECH 116:211 1996 C*CC*CC+H<=>C*CC*CCJ+H2 7.000E+006 2.000 5000.0 C*CC*CC+OH<=>C*CC*CCJ+H2O 7.000E+006 2.000 0.0 !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C*CCJC*C+O2<=>C2H3CHO+CH2CHO 1.200E+036 -7.250 33600.0 C*CC*CCJ+H<=>C4H5-N+CH3 2.900E+026 -2.180 36770.0 !REF:MARINOV ET AL. COMBUST SCI TECH 116:211 1996 C*CCJC*C+O<=>C2H3CHO+C2H3 2.000E+014 0.000 0.0 !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C*CC*CCJ+OH<=>C*CC*CCOH 1.500E+013 0.000 0.0 C*CC*CCJ+O2<=>C*CCJC*O+CH2O 8.200E+010 0.180 9140.0 C*CC*CCOH+H<=>C4H6+CH2OH 2.500E+034 -6.120 16250.0 !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) OC5H7O+O2<=>OC4H6O+HOCO 6.300E+005 -7.250 33600.0 C*CCJC*COH+O2<=>HOC*CC*O+CH2CHO 1.200E+036 -7.250 33600.0 HOC*CC*O+OH<=>HOC*CCJ*O+H2O 2.690E+010 0.760 -340.0 HOC*CC*O+HO2<=>HOC*CCJ*O+H2O2 1.000E+012 0.000 11920.0 HOC*CC*O+CH3<=>HOC*CCJ*O+CH4 3.980E+012 0.000 8700.0 HOC*CC*O+O<=>HOC*CCJ*O+OH 7.180E+012 0.000 1389.0 HOC*CC*O+O2<=>HOC*CCJ*O+HO2 2.000E+013 0.000 40700.0 HOC*CC*O+H<=>HOC*CCJ*O+H2 2.600E+012 0.000 2600.0 !REF:WKM ANALOGY TO C2H5+CO<=>C2H5CO C2H2OH+CO<=>HOC*CCJ*O 1.510E+011 0.000 4810.0 !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) OC4H6O+H<=>OC4H5O+H2 2.300E+010 1.050 3279.0 OC4H6O+OH<=>OC4H5O+H2O 3.500E+009 1.180 -447.0 OC4H5O+O2<=>O2CCHOOJ+C2H4 1.600E+045 -9.920 20670.0 O2CCHOOJ<=>HOCO+CO2 3.000E+013 0.000 4000.0 !REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. C*CCJC*O<=>C3H5-A+CO 6.100E+005 0.920 -1120.0 C*CCJC*O+O2<=>C2H3CHO+HOCO 1.200E+036 -7.250 33600.0 !REF: JOHN R. BARKER CALCULATION 7/ 3/ 2013 HOCO<=>CO+OH 6.300E+032 -5.960 32470.0 PLOG/ 0.0010 1.550E-008 2.930 8768.0/ PLOG/ 0.0030 1.770E+003 0.340 18076.0/ PLOG/ 0.0296 2.020E+013 -1.870 22755.0/ PLOG/ 0.0987 1.680E+018 -3.050 24323.0/ PLOG/ 0.2961 2.500E+024 -4.630 27067.0/ PLOG/ 0.9869 4.540E+026 -5.120 27572.0/ PLOG/ 2.9607 7.120E+028 -5.600 28535.0/ PLOG/ 9.8690 5.480E+029 -5.700 28899.0/ PLOG/ 29.6070 9.890E+031 -6.190 30518.0/ PLOG/ 98.6900 5.740E+033 -6.530 32068.0/ PLOG/ 296.0700 2.610E+033 -6.290 32231.0/ PLOG/ 986.9000 6.300E+032 -5.960 32470.0/ HOCO<=>CO2+H 1.897E+038 -8.047 34240.0 PLOG/ 0.0010 4.758E+018 -3.817 17676.0/ PLOG/ 0.0030 2.225E+020 -4.149 19037.0/ PLOG/ 0.0099 7.564E+021 -4.434 20325.0/ PLOG/ 0.0296 9.107E+024 -5.189 22419.0/ PLOG/ 0.0987 3.144E+029 -6.376 25233.0/ PLOG/ 0.2961 1.150E+032 -7.037 26662.0/ PLOG/ 0.9869 1.069E+036 -8.107 29064.0/ PLOG/ 2.9607 2.438E+036 -8.153 29336.0/ PLOG/ 9.8690 6.663E+035 -7.919 29217.0/ PLOG/ 29.6070 1.723E+038 -8.506 31273.0/ PLOG/ 98.6900 3.007E+041 -9.290 33966.0/ PLOG/ 296.0700 6.767E+036 -7.832 31613.0/ PLOG/ 986.9000 1.897E+038 -8.047 34240.0/ C6H101-5+H<=>C6H9-A+H2 6.752E+005 2.360 207.0 C6H101-5+CH3<=>C6H9-A+CH4 7.380E+000 3.310 4002.0 C6H101-5+O<=>C6H9-A+OH 1.320E+006 2.430 1210.0 C6H101-5+OH<=>C6H9-A+H2O 5.528E+004 2.640 -1919.0 C4H6+C2H3<=>C6H9-A 8.800E+005 2.500 6130.0 !REF: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776 C6H101-5<=>C3H5-A+C3H5-A 4.900E+022 -2.060 63355.5 PLOG/ 1.0000 5.070E+047 -9.700 72680.0/ PLOG/ 4.0000 4.220E+039 -7.300 69390.0/ PLOG/ 10.0000 2.120E+035 -6.000 67620.0/ C3H5-A+C3H5-A<=>C3H4-A+C3H6 9.550E+040 -9.300 12470.0 PLOG/ 1.0000 4.770E+040 -9.300 12470.0/ PLOG/ 4.0000 3.970E+032 -6.800 9180.0/ PLOG/ 10.0000 1.460E+028 -5.500 7410.0/ C6H101-5+O2<=>C6H9-A+HO2 4.000E+014 0.000 38890.0 C6H101-5+H=>C3H4-A+C3H5-A+H2 1.000E+012 0.000 0.0 C6H101-5+H<=>C3H5-A+C3H6 1.000E+013 0.000 0.0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!BEGIN OF ISOBUTENE SUBMECHANISM!!!!!!!!!!!!!!!!!!!! !REF: LILI YE AND STEPHEN J KLIPPENSTEIN PROCEEDING OF COMBUSTION INSTITUTE, 2014 !BASED ON C3H6 THERMO DECOMPOSITION CH2+C3H6<=>CCYCCC 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.44E+51 -13.12 14153/ PLOG/ 0.1000 3.38E+54 -13.55 16473/ PLOG/ 1.0000 1.35E+54 -12.97 18862/ PLOG/ 10.0000 2.73E+47 -10.78 14232/ PLOG/ 100.0000 2.71E+50 -11.22 16720/ DUP CH2+C3H6<=>CCYCCC 1.000E+011 0.000 0.0 PLOG/ 0.0100 6.16E+40 -10.5 5428.1/ PLOG/ 0.1000 6.93E+41 -10.3 6188.9/ PLOG/ 1.0000 1.81E+37 -8.55 5521/ PLOG/ 10.0000 4.26E+37 -8.32 4770.2/ PLOG/ 100.0000 4.68E+35 -7.37 4689.1/ DUP CH2+C3H6<=>IC4H8 1.000E+011 0.000 0.0 PLOG/ 0.0100 4.82E+57 -14.34 17091/ PLOG/ 0.1000 3.84E+59 -14.36 18427/ PLOG/ 1.0000 2.13E+58 -13.45 20355/ PLOG/ 10.0000 8.48E+52 -11.63 20677/ PLOG/ 100.0000 6.07E+47 -9.85 22055/ DUP CH2+C3H6<=>IC4H8 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.15E+45 -11.13 6145.2/ PLOG/ 0.1000 1.83E+45 -10.68 6638.5/ PLOG/ 1.0000 1.30E+40 -8.7703 5863.8/ PLOG/ 10.0000 2.27E+32 -6.1375 4317.9/ PLOG/ 100.0000 1.28E+24 -3.4904 2529.9/ DUP CH2+C3H6<=>IC4H7+H 1.000E+011 0.000 0.0 PLOG/ 0.0100 8.20E+19 -2.06 1145.2/ PLOG/ 0.1000 2.27E+21 -2.44 2648.4/ PLOG/ 1.0000 4.44E+35 -6.55 13894/ PLOG/ 10.0000 1.18E+28 -4.09 14013/ PLOG/ 100.0000 6.51E+26 -3.58 18927/ DUP CH2+C3H6<=>IC4H7+H 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.08E+07 1.62 -3174.6/ PLOG/ 0.1000 1.37E+05 2.15 -3799.2/ PLOG/ 1.0000 3.89E+14 -0.42 1237.6/ PLOG/ 10.0000 2.45E+10 0.67 750.93/ PLOG/ 100.0000 1.81E+02 2.97 -746.03/ DUP CH2+C3H6<=>C3H5-T+CH3 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.77E+19 -1.94 6786.8/ PLOG/ 0.1000 1.68E+19 -1.8 4310.4/ PLOG/ 1.0000 4.16E+24 -3.19 9758.5/ PLOG/ 10.0000 7.89E+24 -3.07 13894/ PLOG/ 100.0000 7.36E+29 -4.28 23849/ DUP CH2+C3H6<=>C3H5-T+CH3 1.000E+011 0.000 0.0 PLOG/ 0.0100 4.30E+12 0.19 -110.41/ PLOG/ 0.1000 2.26E+11 0.54 47.81/ PLOG/ 1.0000 4.92E+09 1.02 599.77/ PLOG/ 10.0000 1.47E+08 1.33 1228.4/ PLOG/ 100.0000 8.11E+10 0.55 5506.5/ DUP C3H5-T+CH3<=>IC4H8 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.93E+61 -14.91 19559/ PLOG/ 0.1000 7.49E+58 -13.81 20442/ PLOG/ 1.0000 9.74E+55 -12.62 21930/ PLOG/ 10.0000 7.70E+50 -10.88 22198/ PLOG/ 100.0000 2.07E+48 -9.9 24315/ DUP C3H5-T+CH3<=>IC4H8 1.000E+011 0.000 0.0 PLOG/ 0.0100 3.78E+46 -11.15 7331.5/ PLOG/ 0.1000 2.86E+40 -8.97 6234.4/ PLOG/ 1.0000 7.24E+33 -6.71 4848.4/ PLOG/ 10.0000 2.28E+27 -4.53 3329.3/ PLOG/ 100.0000 5.40E+23 -3.31 2521.8/ DUP C3H5-T+CH3<=>IC4H7+H 1.000E+011 0.000 0.0 PLOG/ 0.0100 4.12E+29 -4.95 7995.8/ PLOG/ 0.1000 4.86E+30 -5.03 11287/ PLOG/ 1.0000 5.30E+29 -4.57 14443/ PLOG/ 10.0000 1.32E+30 -4.54 19255/ PLOG/ 100.0000 5.16E+28 -4.03 23821/ DUP C3H5-T+CH3<=>IC4H7+H 1.000E+011 0.000 0.0 PLOG/ 0.0100 5.73E+15 -0.77 1195.9/ PLOG/ 0.1000 2.06E+13 -0.074 1428.7/ PLOG/ 1.0000 4.48E+10 0.6 1421.6/ PLOG/ 10.0000 4.10E+06 1.71 1056.9/ PLOG/ 100.0000 1.37E-01 3.91 -353.55/ DUP IC4H7+H<=>IC4H8 1.000E+011 0.000 0.0 PLOG/ 0.0100 2.00E+64 -15.02 23890/ PLOG/ 0.1000 1.40E+61 -13.84 24846/ PLOG/ 1.0000 1.00E+58 -12.7 25947 / PLOG/ 10.0000 1.68E+53 -11.13 25910/ PLOG/ 100.0000 6.89E+44 -8.62 22842 / DUP IC4H7+H<=>IC4H8 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.85E+40 -8.58 6466.1/ PLOG/ 0.1000 3.37E+34 -6.64 5193/ PLOG/ 1.0000 9.06E+29 -5.1 4171.5/ PLOG/ 10.0000 4.77E+25 -3.68 3143.1/ PLOG/ 100.0000 1.10E+21 -2.16 1916.5/ DUP IC4H8<=>CCYCCC 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.26E+64 -15.57 95033/ PLOG/ 0.1000 3.94E+67 -16.19 100780/ PLOG/ 1.0000 6.14E+68 -16.15 105890/ PLOG/ 10.0000 9.70E+66 -15.301 109000/ PLOG/ 100.0000 1.45E+62 -13.64 110210/ DUP IC4H8<=>CCYCCC 1.000E+011 0.000 0.0 PLOG/ 0.0100 4.84E+41 -9.62 79528/ PLOG/ 0.1000 8.07E+44 -10.21 82671/ PLOG/ 1.0000 1.15E+47 -10.56 85502/ PLOG/ 10.0000 1.33E+39 -7.98 83303/ PLOG/ 100.0000 4.97E+31 -5.6 80987/ DUP CCYCCC<=>IC4H7+H 1.000E+011 0.000 0.0 PLOG/ 0.0100 2.33E+63 -14.55 103320/ PLOG/ 0.1000 7.03E+63 -14.37 107160/ PLOG/ 1.0000 5.07E+64 -14.29 112340/ PLOG/ 10.0000 4.92E+61 -13.15 114870/ PLOG/ 100.0000 4.82E+57 -11.73 118250/ DUP CCYCCC<=>IC4H7+H 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.12E+40 -8.37 85836/ PLOG/ 0.1000 1.06E+41 -8.33 88499/ PLOG/ 1.0000 8.23E+43 -8.88 92907/ PLOG/ 10.0000 1.27E+39 -7.33 93401/ PLOG/ 100.0000 1.45E+28 -4.02 90995/ DUP CCYCCC<=>C3H5-T+CH3 1.000E+011 0.000 0.0 PLOG/ 0.0100 8.31E+64 -15.14 111300/ PLOG/ 0.1000 8.29E+64 -14.72 113700/ PLOG/ 1.0000 1.00E+70 -15.72 121940/ PLOG/ 10.0000 1.66E+67 -14.59 124380/ PLOG/ 100.0000 7.87E+62 -13.05 126800/ DUP CCYCCC<=>C3H5-T+CH3 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.51E+49 -11.04 99748/ PLOG/ 0.1000 1.05E+45 -9.46 99275/ PLOG/ 1.0000 3.39E+50 -10.63 104220/ PLOG/ 10.0000 1.76E+47 -9.43 104930/ PLOG/ 100.0000 1.88E+39 -6.93 103980/ DUP !CZ 27/01/2014 !!REF:LASKIN ET AL. IJCK 32 589-614 2000 !C3H5-T+CH3(+M)<=>IC4H8(+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/ !IC4H7+H(+M)<=>IC4H8(+M) 1.000E+014 0.000 0.0 !LOW/ 6.650E+059 -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/ IC4H8<=>IC4H7-I1+H 7.710E+069 -16.090 140000.0 !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 IC4H8+H<=>IC4H9 1.000E+000 1.000 0.0 PLOG/ 0.0013 7.990E+081 -23.161 22239.0/ PLOG/ 0.0400 4.240E+068 -18.427 19665.0/ PLOG/ 1.0000 1.040E+049 -11.500 15359.0/ PLOG/ 10.0000 6.200E+041 -8.892 14637.0/ !PLOG/ 100.0000 -6.450E+031 -5.851 8177.8/ DUP IC4H8+H<=>IC4H9 1.000E+000 1.000 0.0 PLOG/ 0.0013 1.850E+026 -5.830 3865.8/ PLOG/ 0.0400 2.820E+030 -6.490 5470.8/ PLOG/ 1.0000 3.780E+028 -5.570 5625.1/ PLOG/ 10.0000 1.460E+025 -4.280 5247.8/ !REF: REFIT TO ONE PARAMETER TO AVOID PROBLEMS WITH NEGATIVE K PLOG/ 100.0000 4.220E+027 -4.390 9345.8/ DUP IC4H8+H<=>C3H6+CH3 1.000E+000 1.000 1.0 PLOG/ 0.0013 1.540E+009 1.350 2542.0/ PLOG/ 0.0400 7.880E+010 0.870 3599.6/ PLOG/ 1.0000 2.670E+012 0.470 5431.1/ PLOG/ 10.0000 9.250E+022 -2.600 12898.0/ PLOG/ 100.0000 1.320E+023 -2.420 16500.0/ DUP IC4H8+H<=>C3H6+CH3 1.000E+000 1.000 1.0 PLOG/ 10.0000 1.240E+005 2.520 3679.1/ PLOG/ 100.0000 2.510E+003 2.910 3980.9/ DUP IC4H8+H<=>TC4H9 1.000E+000 1.000 1.0 PLOG/ 0.0013 1.350E+044 -10.680 8196.4/ PLOG/ 0.0400 2.110E+057 -14.230 15147.0/ PLOG/ 1.0000 3.260E+061 -14.940 20161.0/ PLOG/ 10.0000 5.300E+056 -13.120 20667.0/ PLOG/ 100.0000 1.110E+050 -10.800 20202.0/ DUP IC4H8+H<=>TC4H9 1.000E+000 1.000 1.0 PLOG/ 0.0013 2.170E+130 -32.580 136140.0/ PLOG/ 0.0400 2.250E+029 -5.840 4241.9/ PLOG/ 1.0000 1.060E+030 -5.630 5613.4/ PLOG/ 10.0000 6.110E+026 -4.440 5182.3/ PLOG/ 100.0000 2.730E+023 -3.260 4597.0/ DUP !C3H6+CH3<=>IC4H9 1.000E+000 1.000 1.0 !PLOG/ 0.0013 8.670E+048 -12.540 18206.0/ !PLOG/ 0.0400 1.060E+049 -12.040 20001.0/ !PLOG/ 1.0000 7.670E+047 -11.170 22366.0/ !PLOG/ 10.0000 1.810E+045 -10.030 23769.0/ !PLOG/ 100.0000 2.040E+040 -8.250 24214.0/ !DUP !C3H6+CH3<=>IC4H9 1.000E+000 1.000 1.0 !PLOG/ 0.0013 1.120E+043 -11.300 13080.0/ !PLOG/ 0.0400 7.280E+039 -9.880 13164.0/ !PLOG/ 1.0000 2.600E+033 -7.460 12416.0/ !PLOG/ 10.0000 3.850E+027 -5.380 11455.0/ !PLOG/ 100.0000 1.660E+021 -3.170 10241.0/ !DUP ! FROM K. ZHANG ESTIMATED IC4H9<=>C3H6+CH3 1.0 1.0 1.0 PLOG / 1.000E-001 3.150E+041 -9.50 33486. / !FIT FROM: 500-2000 K ERROR IN FIT: 34% PLOG / 1.000E+000 6.750E+044 -10.07 37209. / !FIT FROM: 500-2000 K ERROR IN FIT: 29% PLOG / 1.000E+001 7.790E+044 -9.70 39751. / !FIT FROM: 500-2000 K ERROR IN FIT: 19% PLOG / 1.000E+002 3.610E+039 -7.78 39583. / !FIT FROM: 500-2000 K ERROR IN FIT: 10% IC4H8+H<=>IC4H7+H2 7.29E+05 2.455 4361.2 IC4H8+H<=>IC4H7-I1+H2 8.621E+02 3.25 12166.98 !REF: F. GOLDSMITH JPCA, 2012 IC4H9+O2<=>IC4H9O2 6.6946E+13 -0.3 -187.2 TC4H9+O2<=>TC4H9O2 6.6946E+13 -0.3 -187.2 !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 IC4H9O2<=>IC4H8O2H-I 9.82E+07 1.3 21500 IC4H9O2<=>IC4H8O2H-T 2.31E+09 0.8 27100 TC4H9O2<=>TC4H8O2H-I 4.521E+009 1.2 33500.0 !REF:GOLDSMITH, JPCA, 2012 IC4H8O2H-I+O2<=>IC4H8OOH-IO2 9.35316E+11 0.1 -1010.88 IC4H8O2H-T+O2<=>IC4H8OOH-TO2 5.04482E+12 -0.1 -655.2 TC4H8O2H-I+O2<=>TC4H8OOH-IO2 22844293817 0.5 -786.24 !REF:GREEN 2003 IC4H8O2H-I<=>CC4H8O+OH 4.470E+011 0.000 21900.0 !REF: IC4H8O2H-I=>OH+CH2O+C3H6 8.451E+015 -0.680 29170.0 TC4H8OOH-IO2<=>TIC4H7Q2-I 9.820E+007 1.300 21500.0 TIC4H7Q2-I<=>IC4H7OOH+HO2 1.600E+012 0.230 15200.0 !REF: IC4H8OOH-IO2<=>IC4KETII+OH 5.000E+010 0.000 21400.0 IC4H8OOH-IO2<=>IIC4H7Q2-I 3.750E+010 0.000 24400.0 IC4H8OOH-IO2<=>IIC4H7Q2-T 1.000E+011 0.000 29200.0 ! CURRAN ESTIMATED IC4KETII=>CH2O+C2H5CO+OH 1.500E+016 0.000 42000.0 AC3H5OOH+CH2O2H<=>IIC4H7Q2-I 8.500E+010 0.000 10600.0 IC4H7OOH+HO2<=>IIC4H7Q2-T 1.000E+011 0.000 7800.0 !REF: C ZHOU CALCULATED AT QCISD(T)/CBS//M062X/6-311++G(D,P) LEVEL OF THEORY !IC4H8+OH<=>IC4H7+H2O 43950.16898 2.67841 -827.103 !IC4H8+OH<=>IC4H7-I1+H2O 5465.0474 2.81477 1114.19989 ! MULTIPLY BY 1.2 FROM THE ABOVE IC4H8+OH<=>IC4H7+H2O 52740.24 2.7 -827.17 ! DIVIDED BY 2 FROM THE ABOVE !IC4H8+OH<=>IC4H7+H2O 21975.08449 2.67841 -827.103 ! MULTIPLY BY 2 FROM THE ABOVE IC4H8+OH<=>IC4H7-I1+H2O 10930.0948 2.81477 1114.19989 ! ANALOGY TO C3H6+OH IC4H8+OH<=>IC4H7OH+H 2.290E+013 0.070 10580.0 PLOG/ 0.0013 2.670E+013 0.050 10611.0/ PLOG/ 0.0100 2.750E+013 0.050 10623.0/ PLOG/ 0.0130 2.870E+013 0.040 10634.0/ PLOG/ 0.0250 1.590E+014 -0.160 11125.0/ PLOG/ 0.1000 3.100E+014 -0.220 11407.0/ PLOG/ 0.1315 3.780E+014 -0.240 11458.0/ PLOG/ 1.0000 9.150E+007 1.420 10087.0/ PLOG/ 10.0000 3.660E+005 2.140 10410.0/ PLOG/ 100.0000 8.190E+002 2.840 10481.0/ IC4H8+OH<=>SC3H5OH+CH3 1.290E+006 1.650 1233.0 PLOG/ 0.0013 5.16E+05 1.650 1233.0/ PLOG/ 0.0100 7.28E+03 2.100 1162.0/ PLOG/ 0.0130 8.16E+02 2.480 1128.0/ PLOG/ 0.0250 1.15E+02 2.800 1152.0/ PLOG/ 0.1000 5.60E+00 3.210 1208.0/ PLOG/ 0.1315 3.08E+00 3.290 1216.0/ PLOG/ 1.0000 4.52E+03 2.500 3238.0/ PLOG/ 10.0000 9.64E+18 -1.740 13107.0/ PLOG/ 100.0000 1.32E-01 3.700 3665.0/ IC4H8+OH<=>IC3H5OH+CH3 1.290E+006 1.650 1233.0 PLOG/ 0.0013 2.06E+06 1.650 1233.0/ PLOG/ 0.0100 2.91E+04 2.100 1162.0/ PLOG/ 0.0130 3.26E+03 2.480 1128.0/ PLOG/ 0.0250 4.61E+02 2.800 1152.0/ PLOG/ 0.1000 2.24E+01 3.210 1208.0/ PLOG/ 0.1315 1.23E+01 3.290 1216.0/ PLOG/ 1.0000 1.81E+04 2.500 3238.0/ PLOG/ 10.0000 3.86E+19 -1.740 13107.0/ PLOG/ 100.0000 5.28E-01 3.700 3665.0/ IC4H8+OH<=>SC4H7OH-I+H 2.870E+000 2.920 625.0 PLOG/ 0.0013 2.870E+000 2.920 625.0/ PLOG/ 0.0100 4.840E-001 2.980 704.0/ PLOG/ 0.0130 3.130E-001 3.040 721.0/ PLOG/ 0.0250 9.330E-003 3.620 677.0/ PLOG/ 0.1000 4.640E-005 4.480 687.0/ PLOG/ 0.1315 2.710E-005 4.560 707.0/ PLOG/ 1.0000 7.650E-007 5.050 874.0/ PLOG/ 10.0000 2.640E+015 -0.800 12728.0/ PLOG/ 100.0000 4.870E-004 4.320 4020.0/ IC4H8+OH<=>CH3COCH3+CH3 6.930E+005 1.490 -536.0 PLOG/ 0.0013 6.930E+005 1.490 -536.0/ PLOG/ 0.0100 5.940E+003 2.010 -560.0/ PLOG/ 0.0130 1.100E+003 2.220 -680.0/ PLOG/ 0.0250 1.070E+002 2.500 -759.0/ PLOG/ 0.1000 7.830E-001 3.100 -919.0/ PLOG/ 0.1315 3.070E-001 3.220 -946.0/ PLOG/ 1.0000 3.160E-004 4.050 -1144.0/ PLOG/ 10.0000 7.590E-006 4.490 -680.0/ PLOG/ 100.0000 5.450E-005 4.220 1141.0/ !IC4H8+OH<=>IC4H8OH-IT 5.100E+054 -20.700 32402.0 !PLOG/ 0.0013 3.07E+78 -20.7 32402/ !PLOG/ 0.0100 3.65E+77 -20 33874/ !PLOG/ 0.0130 1.42E+76 -19.58 32874/ !PLOG/ 0.0250 4.90E+73 -18.79 31361/ !PLOG/ 0.1000 1.38E+68 -17.01 27909/ !PLOG/ 0.1315 9.64E+66 -16.64 27162/ !PLOG/ 1.0000 2.60E+59 -14.17 23079/ !PLOG/ 10.0000 1.01E+54 -12.23 22976/ !PLOG/ 100.0000 1.91E+48 -10.23 23772/ !DUP !IC4H8+OH<=>IC4H8OH-IT 1.420E+036 -15.840 11594.0 !PLOG/ 0.0013 8.55E+59 -15.84 11594/ !PLOG/ 0.0100 9.70E+59 -15.51 12898/ !PLOG/ 0.0130 3.72E+59 -15.34 12913/ !PLOG/ 0.0250 3.53E+58 -14.93 12936/ !PLOG/ 0.1000 1.80E+56 -14.04 12945/ !PLOG/ 0.1315 5.31E+55 -13.85 12887/ !PLOG/ 1.0000 2.07E+50 -12.04 11493/ !PLOG/ 10.0000 8.55E+41 -9.35 8921/ !PLOG/ 100.0000 3.06E+32 -6.31 6088/ !DUP !IC4H8+OH<=>IC4H8OH-TI 5.100E+054 -20.700 32402.0 !PLOG/ 0.0013 3.07E+78 -20.7 32402/ !PLOG/ 0.0100 3.65E+77 -20 33874/ !PLOG/ 0.0130 1.42E+76 -19.58 32874/ !PLOG/ 0.0250 4.90E+73 -18.79 31361/ !PLOG/ 0.1000 1.38E+68 -17.01 27909/ !PLOG/ 0.1315 9.64E+66 -16.64 27162/ !PLOG/ 1.0000 2.60E+59 -14.17 23079/ !PLOG/ 10.0000 1.01E+54 -12.23 22976/ !PLOG/ 100.0000 1.91E+48 -10.23 23772/ !DUP !IC4H8+OH<=>IC4H8OH-TI 1.420E+036 -15.840 11594.0 !PLOG/ 0.0013 8.55E+59 -15.84 11594/ !PLOG/ 0.0100 9.70E+59 -15.51 12898/ !PLOG/ 0.0130 3.72E+59 -15.34 12913/ !PLOG/ 0.0250 3.53E+58 -14.93 12936/ !PLOG/ 0.1000 1.80E+56 -14.04 12945/ !PLOG/ 0.1315 5.31E+55 -13.85 12887/ !PLOG/ 1.0000 2.07E+50 -12.04 11493/ !PLOG/ 10.0000 8.55E+41 -9.35 8921/ !PLOG/ 100.0000 3.06E+32 -6.31 6088/ !DUP ! INCREASE THE ABOVE BY A FACTOR OF 2 FOR TEST IC4H8+OH<=>IC4H8OH-IT 5.100E+054 -20.700 32402.0 PLOG/ 0.0013 6.14E+78 -20.7 32402/ PLOG/ 0.0100 7.30E+77 -20 33874/ PLOG/ 0.0130 2.84E+76 -19.58 32874/ PLOG/ 0.0250 9.80E+73 -18.79 31361/ PLOG/ 0.1000 2.76E+68 -17.01 27909/ PLOG/ 0.1315 1.93E+67 -16.64 27162/ PLOG/ 1.0000 5.20E+59 -14.17 23079/ PLOG/ 10.0000 2.02E+54 -12.23 22976/ PLOG/ 100.0000 3.82E+48 -10.23 23772/ DUP IC4H8+OH<=>IC4H8OH-IT 1.420E+036 -15.840 11594.0 PLOG/ 0.0013 1.71E+60 -15.84 11594/ PLOG/ 0.0100 1.94E+60 -15.51 12898/ PLOG/ 0.0130 7.44E+59 -15.34 12913/ PLOG/ 0.0250 7.06E+58 -14.93 12936/ PLOG/ 0.1000 3.60E+56 -14.04 12945/ PLOG/ 0.1315 1.06E+56 -13.85 12887/ PLOG/ 1.0000 4.14E+50 -12.04 11493/ PLOG/ 10.0000 1.71E+42 -9.35 8921/ PLOG/ 100.0000 6.12E+32 -6.31 6088/ DUP ! DECREASE THE ABOVE BY A FACTOR OF 2 FROM THE CH3 IC4H8+OH<=>IC4H8OH-TI 5.100E+054 -20.700 32402.0 PLOG/ 0.0013 1.54E+78 -20.7 32402/ PLOG/ 0.0100 1.83E+77 -20 33874/ PLOG/ 0.0130 7.10E+75 -19.58 32874/ PLOG/ 0.0250 2.45E+73 -18.79 31361/ PLOG/ 0.1000 6.90E+67 -17.01 27909/ PLOG/ 0.1315 4.82E+66 -16.64 27162/ PLOG/ 1.0000 1.30E+59 -14.17 23079/ PLOG/ 10.0000 5.05E+53 -12.23 22976/ PLOG/ 100.0000 9.55E+47 -10.23 23772/ DUP IC4H8+OH<=>IC4H8OH-TI 1.420E+036 -15.840 11594.0 PLOG/ 0.0013 4.28E+59 -15.84 11594/ PLOG/ 0.0100 4.85E+59 -15.51 12898/ PLOG/ 0.0130 1.86E+59 -15.34 12913/ PLOG/ 0.0250 1.77E+58 -14.93 12936/ PLOG/ 0.1000 9.00E+55 -14.04 12945/ PLOG/ 0.1315 2.66E+55 -13.85 12887/ PLOG/ 1.0000 1.04E+50 -12.04 11493/ PLOG/ 10.0000 4.28E+41 -9.35 8921/ PLOG/ 100.0000 1.53E+32 -6.31 6088/ DUP ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. IC4H8OH-IT+O2<=>TQJC4H8OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 1.05E+114 -33.81 24741/ PLOG/ 0.01 2.13E+114 -33.44 26448/ PLOG/ 0.1 1.62E+110 -31.75 26612/ PLOG/ 1 6.00E+101 -28.79 25197/ PLOG/ 10 5.36E+89 -24.76 22402/ PLOG/ 40 1.55E+81 -21.95 20197/ PLOG/ 100 1.51E+75 -20 18578/ PLOG/ 200 3.16E+70 -18.48 17287/ IC4H8OH-IT+O2<=>IC4H7OH+HO2 1.420E+036 -15.840 11594.0 PLOG/ 0.001 1.21E+26 -5.09 5755/ PLOG/ 0.01 1.41E+31 -6.55 8781/ PLOG/ 0.1 5.08E+34 -7.53 11702/ PLOG/ 1 1.67E+34 -7.27 13418/ PLOG/ 10 2.82E+28 -5.41 13318/ PLOG/ 40 2.50E+22 -3.52 12314/ PLOG/ 100 2.82E+17 -1.99 11286/ PLOG/ 200 1.93E+13 -0.71 10340/ DUP IC4H8OH-IT+O2<=>IC4H7OH+HO2 1.420E+036 -15.840 11594.0 PLOG/ 0.001 2.45E+21 -4.19 6837/ PLOG/ 0.01 1.40E+30 -6.75 11554/ PLOG/ 0.1 9.11E+39 -9.56 17834/ PLOG/ 1 5.16E+42 -10.17 22412/ PLOG/ 10 6.07E+32 -6.94 22738/ PLOG/ 40 3.88E+20 -3.14 20677/ PLOG/ 100 3.32E+10 -0.03 18552/ PLOG/ 200 1.22E+02 2.57 16623/ DUP IC4H8OH-IT+O2<=>SC4H7OH-I+HO2 1.420E+036 -15.840 11594.0 PLOG/ 0.001 1.26E+25 -4.69 5755/ PLOG/ 0.01 1.44E+30 -6.15 8785/ PLOG/ 0.1 4.78E+33 -7.11 11695/ PLOG/ 1 1.40E+33 -6.84 13395/ PLOG/ 10 2.12E+27 -4.96 13277/ PLOG/ 40 1.78E+21 -3.07 12265/ PLOG/ 100 1.97E+16 -1.53 11234/ PLOG/ 200 1.32E+12 -0.25 10285/ DUP IC4H8OH-IT+O2<=>SC4H7OH-I+HO2 1.420E+036 -15.840 11594.0 PLOG/ 0.001 3.22E+23 -4.69 5341/ PLOG/ 0.01 4.80E+28 -6.18 8461/ PLOG/ 0.1 1.71E+32 -7.16 11410/ PLOG/ 1 1.53E+32 -7.02 13378/ PLOG/ 10 5.55E+29 -6.14 15100/ PLOG/ 40 1.72E+26 -4.97 15849/ PLOG/ 100 4.46E+21 -3.51 15644/ PLOG/ 200 5.06E+16 -1.96 14979/ DUP IC4H8OH-IT+O2<=>TQC4H8OI 1.420E+036 -15.840 11594.0 PLOG/ 0.001 6.36E+104 -33.74 22390/ PLOG/ 0.01 7.96E+103 -33.01 22966/ PLOG/ 0.1 6.99E+96 -30.48 20584/ PLOG/ 1 1.04E+88 -27.47 16629/ PLOG/ 10 3.13E+96 -29.62 20346/ PLOG/ 40 2.79E+105 -32.04 24971/ PLOG/ 100 4.64E+109 -33.12 27657/ PLOG/ 200 2.06E+111 -33.48 29197/ IC4H8OH-IT+O2<=>CH3COCH3+CH2O+OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 3.03E+37 -8.35 6940/ PLOG/ 0.01 1.07E+42 -9.64 9965/ PLOG/ 0.1 9.22E+43 -10.12 12427/ PLOG/ 1 1.14E+42 -9.42 13806/ PLOG/ 10 1.80E+38 -8.13 15131/ PLOG/ 40 1.61E+34 -6.8 15691/ PLOG/ 100 7.00E+29 -5.41 15552/ PLOG/ 200 3.74E+25 -4.06 15118/ IC4H8OH-IT+O2<=>QC4H7OHP 1.420E+036 -15.840 11594.0 PLOG/ 0.001 1.18E+118 -37.6 26229 / PLOG/ 0.01 1.91E+131 -40.73 34079/ PLOG/ 0.1 5.81E+138 -42.17 40750/ PLOG/ 1 5.05E+134 -40.19 43580/ PLOG/ 10 2.07E+117 -34.26 41516/ PLOG/ 40 1.71E+101 -29.04 38094/ PLOG/ 100 1.25E+89 -25.15 35203/ PLOG/ 200 2.98E+79 -22.09 32802/ IC4H8OH-IT+O2<=>CCY(CCO)COH+OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 2.11E+18 -2.87 6870/ PLOG/ 0.01 3.02E+27 -5.54 11842/ PLOG/ 0.1 1.36E+37 -8.29 18165/ PLOG/ 1 1.21E+39 -8.66 22517/ PLOG/ 10 1.53E+28 -5.13 22530/ PLOG/ 40 2.72E+15 -1.16 20283/ PLOG/ 100 1.06E+05 2.06 18044/ PLOG/ 200 2.30E-04 4.73 16037/ IC4H8OH-IT+O2<=>TQC4H7OHI 1.420E+036 -15.840 11594.0 PLOG/ 0.001 1.76E+53 -19.87 9019/ PLOG/ 0.01 4.68E+67 -23.92 11892/ PLOG/ 0.1 2.07E+91 -30.58 17347/ PLOG/ 1 2.84E+100 -32.4 20041/ PLOG/ 10 1.16E+115 -35.81 27656/ PLOG/ 40 4.87E+123 -37.83 33314/ PLOG/ 100 7.95E+124 -37.82 35683/ PLOG/ 200 4.58E+122 -36.86 36374/ IC4H8OH-IT+O2<=>C2CY(COC)OH+OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 1.42E+32 -6.95 6210/ PLOG/ 0.01 5.19E+36 -8.24 9233/ PLOG/ 0.1 5.77E+38 -8.76 11715/ PLOG/ 1 2.86E+36 -7.95 12823/ PLOG/ 10 1.37E+32 -6.51 13646/ PLOG/ 40 2.15E+29 -5.56 14541/ PLOG/ 100 1.20E+26 -4.51 14778/ PLOG/ 200 3.31E+22 -3.37 14606/ TQJC4H8OH<=>IC4H7OH+HO2 1.420E+036 -15.840 11594.0 PLOG/ 0.001 9.73E+65 -18.5 42975/ PLOG/ 0.01 1.04E+64 -17.25 44419/ PLOG/ 0.1 7.90E+59 -15.59 44504/ PLOG/ 1 9.35E+53 -13.49 43566/ PLOG/ 10 4.13E+44 -10.39 41279/ PLOG/ 40 6.57E+38 -8.49 39745/ PLOG/ 100 8.32E+34 -7.23 38675/ PLOG/ 200 9.46E+31 -6.28 37849/ DUP TQJC4H8OH<=>IC4H7OH+HO2 1.420E+036 -15.840 11594.0 PLOG/ 0.001 5.27E+64 -18 42872/ PLOG/ 0.01 4.82E+62 -16.74 44284/ PLOG/ 0.1 3.42E+58 -15.07 44348/ PLOG/ 1 4.05E+52 -12.97 43402/ PLOG/ 10 1.93E+43 -9.88 41120/ PLOG/ 40 3.28E+37 -7.99 39593/ PLOG/ 100 4.35E+33 -6.74 38527/ PLOG/ 200 5.13E+30 -5.79 37706/ DUP TQJC4H8OH<=>TQC4H8OI 1.420E+036 -15.840 11594.0 PLOG/ 0.001 3.78E+50 -12.91 31539/ PLOG/ 0.01 1.42E+45 -10.94 30864/ PLOG/ 0.1 1.50E+40 -9.21 29932/ PLOG/ 1 3.12E+35 -7.64 28864/ PLOG/ 10 2.73E+29 -5.67 27243/ PLOG/ 40 8.88E+25 -4.54 26272/ PLOG/ 100 4.60E+23 -3.8 25622/ PLOG/ 200 9.08E+21 -3.25 25131/ TQJC4H8OH<=>QC4H7OHP 1.420E+036 -15.840 11594.0 PLOG/ 0.001 9.16E+62 -18.02 45297/ PLOG/ 0.01 2.56E+62 -17.1 47393/ PLOG/ 0.1 1.25E+59 -15.61 47984/ PLOG/ 1 1.97E+53 -13.49 47281/ PLOG/ 10 1.91E+43 -10.15 44926/ PLOG/ 40 7.68E+36 -8.05 43267/ PLOG/ 100 3.49E+32 -6.64 42089/ PLOG/ 200 1.77E+29 -5.57 41173/ TQJC4H8OH<=>TQC4H7OHI 1.420E+036 -15.840 11594.0 PLOG/ 0.001 9.57E+58 -15.99 38293/ PLOG/ 0.01 7.27E+54 -14.25 38593/ PLOG/ 0.1 8.30E+49 -12.44 38031/ PLOG/ 1 1.90E+44 -10.51 36905/ PLOG/ 10 2.18E+36 -7.9 34865/ PLOG/ 40 4.10E+31 -6.36 33581/ PLOG/ 100 3.00E+28 -5.35 32704/ PLOG/ 200 1.34E+26 -4.59 32035/ TQC4H8OI<=>CH3COCH3+CH2O+OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 8.09E+38 -9.91 19096/ PLOG/ 0.01 9.09E+39 -9.93 19135/ PLOG/ 0.1 1.89E+41 -10.02 19407/ PLOG/ 1 7.47E+23 -4.1 14658/ PLOG/ 10 2.95E+33 -6.75 18685/ PLOG/ 40 4.24E+36 -7.56 20307/ PLOG/ 100 7.83E+36 -7.54 20747/ PLOG/ 200 7.63E+35 -7.17 20641/ QC4H7OHP<=>IC4H7OH+HO2 1.420E+036 -15.840 11594.0 PLOG/ 0.001 3.29E+57 -15.64 28576/ PLOG/ 0.01 9.65E+58 -15.75 29927/ PLOG/ 0.1 2.19E+50 -12.66 28547/ PLOG/ 1 1.67E+49 -12.05 29204/ PLOG/ 10 7.08E+40 -9.26 27188/ PLOG/ 40 1.32E+30 -5.82 24071/ PLOG/ 100 1.15E+30 -5.8 24053/ PLOG/ 200 1.12E+30 -5.8 24050/ QC4H7OHP<=>CCY(CCO)COH+OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 1.11E+51 -12.97 28497/ PLOG/ 0.01 5.58E+51 -12.87 29529/ PLOG/ 0.1 3.03E+44 -10.28 28326/ PLOG/ 1 1.42E+44 -9.98 28986/ PLOG/ 10 9.69E+37 -7.93 27491/ PLOG/ 40 5.90E+29 -5.3 25095/ PLOG/ 100 5.27E+29 -5.29 25081/ PLOG/ 200 5.15E+29 -5.28 25078/ TQC4H7OHI<=>C2CY(COC)OH+OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 1.10E+31 -7.21 14640/ PLOG/ 0.01 1.37E+32 -7.24 14716/ PLOG/ 0.1 3.34E+33 -7.35 15127/ PLOG/ 1 1.86E+23 -3.68 12864/ PLOG/ 10 9.88E+31 -6.23 16040/ PLOG/ 40 1.25E+34 -6.78 17056/ PLOG/ 100 7.73E+33 -6.67 17176/ PLOG/ 200 2.13E+33 -6.45 17170/ TQC4H7OHI<=>SC4H7OH-I+HO2 1.420E+036 -15.840 11594.0 PLOG/ 0.001 6.01E+27 -7.27 14658/ PLOG/ 0.01 7.78E+28 -7.3 14733/ PLOG/ 0.1 3.27E+30 -7.48 15191/ PLOG/ 1 2.81E+17 -2.82 12336/ PLOG/ 10 1.92E+26 -5.22 16146/ PLOG/ 40 7.61E+27 -5.49 17483/ PLOG/ 100 1.91E+26 -4.86 17429/ PLOG/ 200 2.94E+24 -4.18 17285/ IC4H8OH-TI+O2<=>IQJC4H8OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 3.34E+111 -32.67 25143/ PLOG/ 0.01 4.84E+107 -31.05 25460/ PLOG/ 0.1 2.41E+100 -28.42 24474/ PLOG/ 1 4.55E+89 -24.78 22176/ PLOG/ 10 1.14E+76 -20.31 18721/ PLOG/ 40 9.25E+66 -17.35 16238/ PLOG/ 100 6.20E+60 -15.36 14499/ PLOG/ 200 1.30E+56 -13.86 13159/ IC4H8OH-TI+O2<=>IC3H6OHCHO+OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 1.59E+15 -1.63 8947/ PLOG/ 0.01 5.07E+20 -3.24 11938/ PLOG/ 0.1 5.00E+25 -4.66 15251/ PLOG/ 1 3.18E+26 -4.79 17388/ PLOG/ 10 6.00E+20 -2.95 17297/ PLOG/ 40 1.70E+14 -0.91 16099/ PLOG/ 100 7.91E+08 0.73 14913/ PLOG/ 200 3.03E+04 2.08 13854/ IC4H8OH-TI+O2<=>IQC4H8OT 1.420E+036 -15.840 11594.0 PLOG/ 0.001 1.12E+102 -32.4 23496/ PLOG/ 0.01 4.23E+95 -30.04 22067/ PLOG/ 0.1 3.45E+83 -26.08 17114/ PLOG/ 1 8.16E+82 -25.61 16198/ PLOG/ 10 1.04E+97 -29.54 22648/ PLOG/ 40 7.25E+103 -31.42 26487/ PLOG/ 100 2.48E+106 -32.06 28397/ PLOG/ 200 1.39E+107 -32.2 29446/ IC4H8OH-TI+O2<=>CH3COCH3+CH2O+OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 4.39E+48 -11.88 11603/ PLOG/ 0.01 9.82E+50 -12.49 14143/ PLOG/ 0.1 3.43E+49 -11.94 15561/ PLOG/ 1 2.43E+45 -10.56 16415/ PLOG/ 10 4.98E+39 -8.68 17473/ PLOG/ 40 7.99E+33 -6.83 17502/ PLOG/ 100 1.02E+29 -5.28 17165/ PLOG/ 200 7.18E+24 -3.99 16747/ IC4H8OH-TI+O2<=>CH3+CH3COCOOH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 2.91E+40 -9.23 10830/ PLOG/ 0.01 9.66E+43 -10.2 13698/ PLOG/ 0.1 1.34E+44 -10.13 15661/ PLOG/ 1 2.57E+41 -9.18 17047/ PLOG/ 10 1.82E+36 -7.46 18330/ PLOG/ 40 8.82E+29 -5.44 18205/ PLOG/ 100 1.74E+24 -3.65 17600/ PLOG/ 200 2.16E+19 -2.12 16925/ IC4H8OH-TI+O2<=>IQC4H7OHT 1.420E+036 -15.840 11594.0 PLOG/ 0.001 1.03E+115 -35.13 25407/ PLOG/ 0.01 1.10E+129 -38.89 32891/ PLOG/ 0.1 5.15E+135 -40.38 38573/ PLOG/ 1 7.27E+129 -38.13 39933/ PLOG/ 10 4.50E+112 -32.49 37045/ PLOG/ 40 7.72E+97 -27.79 33612/ PLOG/ 100 5.17E+86 -24.26 30799/ PLOG/ 200 4.70E+77 -21.41 28440/ IC4H8OH-TI+O2<=>IC3H5OH+CH2O+OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 5.10E+24 -4.31 13009/ PLOG/ 0.01 6.91E+33 -6.97 17935/ PLOG/ 0.1 1.74E+41 -9.03 23613/ PLOG/ 1 2.26E+36 -7.32 25633/ PLOG/ 10 3.15E+17 -1.4 22782/ PLOG/ 40 9.35E+00 3.71 19114/ PLOG/ 100 5.59E-12 7.46 16156/ PLOG/ 200 1.27E-21 10.41 13733/ IC4H8OH-TI+O2<=>CCY(CCOC)OH+OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 3.06E+33 -7.24 11476/ PLOG/ 0.01 6.56E+42 -9.92 17197/ PLOG/ 0.1 8.24E+46 -10.95 22090/ PLOG/ 1 4.48E+38 -8.22 23019/ PLOG/ 10 1.01E+18 -1.77 19496/ PLOG/ 40 1.16E+01 3.44 15637/ PLOG/ 100 4.85E-12 7.23 12599/ PLOG/ 200 8.64E-22 10.21 10126/ ! IQJC4H8OH<=>IC3H6OHCHO+OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 3.58E+71 -20.62 52656/ PLOG/ 0.01 9.67E+71 -20.08 54935/ PLOG/ 0.1 3.39E+67 -18.18 55330/ PLOG/ 1 7.26E+58 -15.09 54016/ PLOG/ 10 4.57E+46 -11.01 51172/ PLOG/ 40 4.31E+38 -8.38 49054/ PLOG/ 100 2.12E+33 -6.66 47587/ PLOG/ 200 2.72E+29 -5.41 46486/ ! IQJC4H8OH<=>IQC4H8OT 1.420E+036 -15.840 11594.0 PLOG/ 0.001 1.04E+45 -11.2 31755/ PLOG/ 0.01 2.90E+40 -9.62 30945/ PLOG/ 0.1 4.85E+35 -8.01 29850/ PLOG/ 1 2.62E+30 -6.28 28498/ PLOG/ 10 3.37E+24 -4.37 26873/ PLOG/ 40 9.75E+20 -3.23 25861/ PLOG/ 100 5.61E+18 -2.52 25208/ PLOG/ 200 1.44E+17 -2.01 24740/ IQJC4H8OH<=>IQC4H7OHT 1.420E+036 -15.840 11594.0 PLOG/ 0.001 1.36E+50 -12.93 36743/ PLOG/ 0.01 3.36E+45 -11.27 36143/ PLOG/ 0.1 1.13E+40 -9.41 34990/ PLOG/ 1 5.93E+33 -7.33 33438/ PLOG/ 10 4.24E+26 -5 31502/ PLOG/ 40 1.97E+22 -3.61 30275/ PLOG/ 100 3.43E+19 -2.72 29477/ PLOG/ 200 3.69E+17 -2.09 28900/ !IQC4H8OT<=>CH3COCH3+CH2O+OH 1.420E+036 -15.840 11594.0 !PLOG/ 0.001 9.82E+39 -9.95 20737/ !PLOG/ 0.01 1.19E+41 -9.97 20814/ !PLOG/ 0.1 2.60E+42 -10.07 21229/ !PLOG/ 1 2.63E+32 -6.47 19139/ !PLOG/ 10 1.32E+40 -8.68 22120/ !PLOG/ 40 4.04E+41 -9.03 23000/ !PLOG/ 100 9.07E+40 -8.77 23008/ !PLOG/ 200 6.70E+39 -8.38 22782/ !IQC4H8OT<=>CH3+CH3COCOOH 1.420E+036 -15.840 11594.0 !PLOG/ 0.001 2.04E+37 -9.27 20741/ !PLOG/ 0.01 2.54E+38 -9.29 20821/ !PLOG/ 0.1 7.13E+39 -9.42 21267/ !PLOG/ 1 2.95E+28 -5.34 18891/ !PLOG/ 10 1.31E+36 -7.46 22106/ !PLOG/ 40 2.19E+37 -7.68 23084/ !PLOG/ 100 1.39E+36 -7.22 23018/ !PLOG/ 200 2.67E+34 -6.63 22672/ IQC4H7OHT<=>IC3H5OH+CH2O+OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 4.25E+16 -3.66 19364/ PLOG/ 0.01 2.98E+33 -8.01 27106/ PLOG/ 0.1 3.46E+38 -8.83 31412/ PLOG/ 1 7.07E+28 -5.46 29633/ PLOG/ 10 2.01E+13 -0.43 25278/ PLOG/ 40 1.43E+13 -0.38 25238/ PLOG/ 100 1.38E+13 -0.38 25234/ PLOG/ 200 1.37E+13 -0.37 25233/ IQC4H7OHT<=>CCY(CCOC)OH+OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 1.12E+25 -5.59 19349/ PLOG/ 0.01 7.20E+32 -7.6 23093/ PLOG/ 0.1 2.22E+34 -7.65 25130/ PLOG/ 1 2.40E+27 -5.28 23663/ PLOG/ 10 2.24E+17 -2.04 20810/ PLOG/ 40 1.82E+17 -2.01 20786/ PLOG/ 100 1.78E+17 -2.01 20783/ PLOG/ 200 1.77E+17 -2.01 20782/ IQC4H7OHT<=>IC4H7OOH+OH 1.420E+036 -15.840 11594.0 PLOG/ 0.001 6.07E+13 -4.21 22478/ PLOG/ 0.01 9.74E+39 -10.89 33616/ PLOG/ 0.1 2.18E+49 -12.65 40359/ PLOG/ 1 3.32E+37 -8.42 38539/ PLOG/ 10 2.34E+16 -1.56 32712/ PLOG/ 40 1.44E+16 -1.49 32656/ PLOG/ 100 1.38E+16 -1.48 32651/ PLOG/ 200 1.37E+16 -1.48 32649/ !!DIVIDED BY 5 !IC4H8OH-IT+O2<=>C2CY(COC)OH+OH 1.420E+036 -15.840 11594.0 !PLOG/ 0.001 2.84E+31 -6.95 6210/ !PLOG/ 0.01 1.04E+36 -8.24 9233/ !PLOG/ 0.1 1.15E+38 -8.76 11715/ !PLOG/ 1 5.72E+35 -7.95 12823/ !PLOG/ 10 2.74E+31 -6.51 13646/ !PLOG/ 40 4.30E+28 -5.56 14541/ !PLOG/ 100 2.40E+25 -4.51 14778/ !PLOG/ 200 6.62E+21 -3.37 14606/ ! !TQC4H7OHI<=>C2CY(COC)OH+OH 1.420E+036 -15.840 11594.0 !PLOG/ 0.001 2.20E+30 -7.21 14640/ !PLOG/ 0.01 2.74E+31 -7.24 14716/ !PLOG/ 0.1 6.68E+32 -7.35 15127/ !PLOG/ 1 3.72E+22 -3.68 12864/ !PLOG/ 10 1.98E+31 -6.23 16040/ !PLOG/ 40 2.50E+33 -6.78 17056/ !PLOG/ 100 1.55E+33 -6.67 17176/ !PLOG/ 200 4.26E+32 -6.45 17170/ ! !!MULTIPLY BY 2.0 !TQJC4H8OH<=>TQC4H7OHI 1.420E+036 -15.840 11594.0 !PLOG/ 0.001 1.91E+59 -15.99 38293/ !PLOG/ 0.01 1.45E+55 -14.25 38593/ !PLOG/ 0.1 1.66E+50 -12.44 38031/ !PLOG/ 1 3.80E+44 -10.51 36905/ !PLOG/ 10 4.36E+36 -7.9 34865/ !PLOG/ 40 8.20E+31 -6.36 33581/ !PLOG/ 100 6.00E+28 -5.35 32704/ !PLOG/ 200 2.68E+26 -4.59 32035/ !ANALOGY TO IC4H7OOH DECOMPOSITION CH3COCOOH<=>CH3COCH2O+OH 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.490E+058 -13.900 54266.9/ PLOG/ 0.1000 1.800E+054 -12.400 54193.8/ PLOG/ 1.0000 3.360E+046 -9.810 52468.5/ PLOG/ 10.0000 2.390E+036 -6.540 49429.0/ PLOG/ 100.0000 1.280E+027 -3.610 46333.1/ !REF: A-FACTOR BY ANALOGY WITH C2H5+CH2O<=>NC3H7O AND EA FROM DHRXN AND IP. !REF: H. J. CURRAN, INT. J. CHEM. KINET. 38 (4) (2006) 250-275. !REF: REVERSED REACTION. CH3COCH2O<=>CH3CO+CH2O 5.872E+20 -2.4218 10535.8 ! C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 C2CY(COC)OH+OH=>IC3H6CO+OH+H2O 2.26E3 2.73 -4688 CCY(CCO)COH+OH=>IC3H5CHO+OH+H2O 5.66E2 2.93 -4039.4 CCY(CCOC)OH+OH=>CH2O+SC3H4OH+H2O 5.66E2 2.93 -4039.4 ! J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 C2CY(COC)OH+HO2=>IC3H6CO+OH+H2O2 8.6 3.46 9732.326 CCY(CCO)COH+HO2=>IC3H5CHO+OH+H2O2 1.81E-1 3.98 9056.7 CCY(CCOC)OH+HO2=>CH2O+SC3H4OH+H2O2 1.81E-1 3.98 9056.7 ! C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, COMBUST AND FLAME, 2011, 158, 726-731 CCY(CCO)COH+OH=>PC3H4OH-2+CH2O+H2O 1.26E3 2.97 -2660.6 ! C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, IJCK, 2012, 44, 155-164 CCY(CCO)COH+HO2=>PC3H4OH-2+CH2O+H2O2 1.4E-5 5.26 8267.9 !REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. IC3H6OHCHO+OH=>TC3H6OH+CO+H2O 61329.9 2.65 -4586.4 IC3H6OHCHO+H=>TC3H6OH+CO+H2 8.66E5 2.3 1426 IC3H6OHCHO+HO2=>TC3H6OH+CO+H2O2 1.01E-4 5.0 3429 IC3H6OHCHO+CH3=>TC3H6OH+CO+CH4 3.94 3.6 4223 TC3H6OH<=>CH3COCH3+H 8.981E11 0.271 3.299E+04 TC3H6OH<=>IC3H5OH+H 4.211E10 1.005 4.090E+04 TC3H6OH+O2<=>CH3COCH3+HO2 2.230E13 0.000 0.000E+00 ! C ZHOU ESTIMATED SECOND-O2 ADDITION FROM JOE'S CALCULATION !TQC4H7OHI+O2<=>TQC4H7OHIO2 3.6E+12 0.0 0.0 !TQC4H7OHIO2<=>TQC4H7OHIQ-I 2.91E+12 -0.226 22300 !TQC4H7OHIQ-I<=>HO2CHO+CH3COCH3+OH 5.36E+12 -0.08 10790 !TQC4H7OHIQ-I<=>IC4KETIT+HO2 2.44E+13 -0.253 32590 !IC4KETIT<=>CH3COCH3+HCO+OH 9.500E+015 0.000 42540.0 !IC4KETIT+OH<=>TC3H6O2HCO+H2O 61329.94775 2.65419 -4586.39996 !IC4KETIT+HO2<=>TC3H6O2HCO+H2O2 1.1773E-4 4.91966 3684.27444 !TC3H6O2HCO=>CH3COCH3+CO+OH 4.244E+018 -1.430 4800.0 !TQC4H7OHIO2<=>TQC4H7OHIQ-P 4.33E+9 0.433 26520 !TQC4H7OHIQ-P<=>IC3H5COHQ+HO2 6.12E+13 -0.988 15930 !TQC4H7OHIQ-P<=>CH2CQCOHQ+CH3 5.38E+11 0.070 24800 !TQC4H7OHIQ-P<=>IC3H5Q+HOCHO+OH 5.38E+11 0.070 24800 !TQC4H7OHIQ-P<=>COHQCYC(COC)+OH 1.58E+06 1.613 12600 !TQC4H7OHIQ-P<=>QCYC(CCOC)OH+OH 7.06E+09 0.184 17210 !IC3H5COHQ=>HOCHO+C3H5-T+OH 1.59E+20 -1.5 42879.46 !CH2CQCOHQ<=>HOCHO+CH2CO+2OH 1.59E+20 -1.5 42879.46 !CH2CQCOHQ<=>HCO+CH2CO+3OH 1.59E+20 -1.5 42879.46 !IC3H5Q=>CH2CO+CH3+OH 1.59E+20 -1.5 42879.46 !COHQCYC(COC)=>HOCHO+CH2O+C2H3+OH 1.59E+20 -1.5 42879.46 !QCYC(CCOC)OH=>HOCHO+CH2CO+CH3+OH 1.59E+20 -1.5 42879.46 ! C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION ! ANALOGY TO O2 + QOOH_2 !TQC4H7OHI+O2<=>TQC4H7OHIO2 5.05E+12 -0.1 -695.45 TQC4H7OHIO2<=>TQC4H7OHIQ-I 2.56E+12 -0.13 34360 TQC4H7OHIQ-I<=>HO2CHO+CH3COCH3+OH 5.819E+05 2.40 22790 TQC4H7OHIQ-I<=>IC4KETIT+HO2 1.829E+10 0.790 15100 IC4KETIT<=>CH3COCH3+HCO+OH 9.500E+015 0.000 42540.0 IC4KETIT+OH<=>TC3H6O2HCO+H2O 61329.94775 2.65419 -4586.39996 IC4KETIT+HO2<=>TC3H6O2HCO+H2O2 1.1773E-4 4.91966 3684.27444 TC3H6O2HCO=>CH3COCH3+CO+OH 1.278E+020 -1.890 34460.0 TQC4H7OHIO2<=>TQC4H7OHIQ-P 5.69E+08 7.80E-01 21850 TQC4H7OHIQ-P<=>IC3H5COHQ+HO2 1.83E+10 7.90E-01 15100 TQC4H7OHIQ-P<=>CH2CQCOHQ+CH3 5.38E+11 0.070 24800 TQC4H7OHIQ-P<=>IC3H5Q+HOCHO+OH 5.38E+11 0.070 24800 TQC4H7OHIQ-P<=>COHQCYC(COC)+OH 2.28E+08 1.29E+00 9890 TQC4H7OHIQ-P<=>QCYC(CCOC)OH+OH 4.58E+15 -1.08E+00 18440 IC3H5COHQ=>HOCHO+C3H5-T+OH 1.59E+20 -1.5 42879.46 CH2CQCOHQ=>HOCHO+CH2CO+2OH 1.59E+20 -1.5 42879.46 CH2CQCOHQ=>HCO+CH2CO+3OH 1.59E+20 -1.5 42879.46 IC3H5Q=>CH2CO+CH3+OH 1.59E+20 -1.5 42879.46 COHQCYC(COC)=>HOCHO+CH2O+C2H3+OH 1.59E+20 -1.5 42879.46 QCYC(CCOC)OH=>HOCHO+CH2CO+CH3+OH 1.59E+20 -1.5 42879.46 !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 TQC4H7OHIO2<=>TQC4H7OHTO2 2.956E+09 0.04 16350 TQC4H7OHTO2<=>HOCOCQ(CH3)2+OH 1.75E+8 1.7 26000 HOCOCQ(CH3)2=>CO+CH3COCH3+2OH 1.59E+20 -1.5 42879.46 !IQC4H7OHT+O2<=>IQC4H7OHTO2 9.35626E+11 0.1 -1072.98 IQC4H7OHTO2<=>IQC4H7OHTQ-P 2.063E+07 1.0 21070 IQC4H7OHTQ-P=>OH+CH2O+CH2COHCH2OOH 1.20E+10 0.35 15700 CH2COHCH2OOH=>OH+CH2O+CH2CO+H 1.59E+20 -1.5 42879.46 IQC4H7OHTQ-P<=>OH+CH2C(CH2OOH)2 1.0E+11 0.0 0.0 PLOG/ 0.01 2.53E+040 -9.91 32631.4/ PLOG/ 0.1 2.54E+037 -8.72 32909.5/ PLOG/ 1 1.12E+031 -6.53 31806.6/ PLOG/ 10 1.98E+021 -3.34 29137.8/ PLOG/ 100 1.95E+010 0.154 25612/ CH2C(CH2OOH)2=>OH+CH2O+HO2+C3H4-A 1.59E+20 -1.5 42879.46 IQC4H7OHTO2<=>IQC4H8OTQ-I 4.13E+07 1.0 21070 IQC4H8OTQ-I=>OH+CH2O+C3KET21 1.20E+10 0.35 15700 C3KET21=>OH+CH2O+CO+CH3 1.59E+20 -1.5 42879.46 IQC4H8OTQ-I<=>CH3+CO(CH2OOH)2 2.740E+13 0.24 29830 CO(CH2OOH)2=>2OH+2CH2O+CO 1.59E+20 -1.5 42879.46 IQC4H7OHTO2<=>CHOC(CH3)OHCH2Q+OH 1.20E+10 0.35 15700 CHOC(CH3)OHCH2Q=>OH+CH2O+H+CH3COCHO 1.59E+20 -1.5 42879.46 CH3COCHO+OH=>2CO+CH3+H2O 61329.94775 2.65419 -4586.39996 ! REF: MIYOSHI A., IJCK, 2012, 44, 59-74 TQC4H7OHI+O2<=>TQC4H7OHIO2 3.49E+14 -0.816 -536.49 IQC4H7OHT+O2<=>IQC4H7OHTO2 6.87E+16 -1.627 198.7 ! H-ABSTRACTION FROM ISO-BUTENOL !REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION SC4H7OH-I+H<=>SC4H7OH-IP+H2 7.29E+05 2.455 4361.2 SC4H7OH-I+O<=>SC4H7OH-IP+OH 1.05E+12 0.700 5884.0 SC4H7OH-I+OH<=>SC4H7OH-IP+H2O 43950.16898 2.67841 -827.103 SC4H7OH-I+HO2<=>SC4H7OH-IP+H2O2 2.92E-01 4.12 12802.0 SC4H7OH-I+CH3<=>SC4H7OH-IP+CH4 4.420E+000 3.500 5675.0 SC4H7OH-I+CH3O<=>SC4H7OH-IP+CH3OH 1.68E+11 0.000 2600.0 SC4H7OH-I+CH3O2<=>SC4H7OH-IP+CH3O2H 1.928E+004 2.600 13910.0 ! BUTENOL RADICAL DECOMPOSITION ! C. ZHOU ESTIMATED SC4H7OH-IP+H=>CH3+C3H4-A+OH 40209.73013 2.51815 8847.53569 ! KETO-ENOL ISOMERIZATIONS SC4H7OH-I+HO2<=>IC3H7CHO+HO2 1.490E+05 1.67 6.810E+03 ! FORMIC ACID CATALYZED KETO-ENOL ISOMERIZATION SC4H7OH-I+HOCHO=IC3H7CHO+HOCHO 2.81E-02 3.286 -4509 ! TAUTOMERIZATION OF 1-PROPENOL (CH3CHCHOH) TO PROPANAL (C2H5CHO) ! SC4H7OH-I<=>IC3H7CHO 8.59E+11 0.318 5.59E4 ! REF: ANALOGY TO ALPHA-POSITION ABSTRACTION BY OH AND HO2 FROM N-BUTANOL ! REF: C ZHOU, ET AL. COMBUST & FLAME, 2011, 158, 726. IC4H7OH+OH<=>IC4H6OH+H2O 1.26E+03 2.97 -2660.593 ! REF: C ZHOU, ET AL. IJCK, 2012, 44, 155. IC4H7OH+HO2<=>IC4H6OH+H2O2 1.45E-05 5.26 8267.907 !REF:ANALOGY C3H5-A+X --> PRODUCTS IC4H6OH+H2<=>IC4H7OH+H 2.160E+004 2.380 18990.0 !REF: IC4H7OH+O2<=>IC4H6OH+HO2 6.000E+013 0.000 39900.0 !REF:RATE CONSTANT ANALOGY TO C3H5-A+CH2O (X 5) IC4H6OH+CH2O<=>IC4H7OH+HCO 6.300E+008 1.900 18190.0 !REF: ANALOGY WITH C2H4 IC4H8+O<=>IC3H7+HCO 7.450E+006 1.880 183.0 IC4H8+O=>CH2CO+CH3+CH3 3.050E+006 1.880 183.0 IC4H8+O=>IC3H6CO+H+H 3.050E+006 1.880 183.0 IC4H8+O<=>IC4H7+OH 1.05E+12 0.700 5884.0 IC4H8+O<=>IC4H7-I1+OH 1.200E+011 0.700 8959.1 ! REF: C ZHOU CALCULATED AT QCISD(T)/CBS//M062X/6-311++G(D,P) LEVEL OF THEORY C3H4-A+CH3<=>IC4H7 40209.73013 2.51815 8847.53569 !REF:ANALOGY WITH TSANG '91: C3H6+R<=>PRODUCTS !IC4H8+O=>CH2CO+CH3+CH3 3.330E+007 1.760 76.0 !REF: !IC4H8+O=>IC3H6CO+H+H 1.660E+007 1.760 76.0 !REF:ANALOGY WITH TSANG '91: C3H6+R<=>PRODUCTS !IC4H8+O<=>IC4H7+OH 1.206E+011 0.700 7633.0 ! REF: YASUNAGA, PROC. COMBUST INST., 2009, 32, 453-460.*2 !IC4H8+O2<=>IC4H7+HO2 4.8E+13 0.000 37800 !IC4H8+O2<=>IC4H7-I1+HO2 2.0E+13 0.000 43500 ! NEW FIT ! REF: YASUNAGA, PROC. COMBUST INST., 2009, 32, 453-460. IC4H8+O2<=>IC4H7+HO2 3.12E+13 0.00E+00 37450 !REF: C-J CHEN AND J. W. BOZZELLI J. PHYS. CHEM. A, 2000, 104, 9715-9732. IC4H8+O2<=>IC4H7-I1+HO2 2.000E+013 0.000 62270.0 ! USE F. GOLDSMITH ALLYL + HO2 !IC4H7+HO2<=>IC4H8+O2 540.441641 2.8 -3059.98 ! USE F. GOLDSMITH ALLYL + HO2 * 1.5 !IC4H7+HO2<=>IC4H8+O2 810.6624615 2.8 -3059.98 !REF: YASUNAGA, K. PROC. COMBUT. INST. 2009, 32, 453. IC4H8+CH3<=>IC4H7+CH4 3.2E+12 0.000 10000.0 IC4H8+CH3<=>IC4H7-I1+CH4 2.0E+12 0.000 15000.0 ! REF: !IC4H8+HO2<=>IC4H9O2 1.085E+27 -5.2916 21883.0 !IC4H8+HO2<=>IC4H8O2H-T 3.970E+011 0.000 12620.0 ! ALL USE DEAN'S DATA FIRST TWO 2011, SECOND TWO 2013 IC4H9O2<=>IC4H8+HO2 1.94E+08 1.27 29600.0 !TC4H9O2<=>IC4H8+HO2 3.66E+10 0.62 30100 !! REF: VILLANO, S, M.; CARSTENSEN, H-H.; DEAN, A. M. J. PHYS. CHEM. A., 2013, 117, 6458. !IC4H8+HO2<=>IC4H9O2 1.5E-1 3.41 11700 IC4H8+HO2<=>IC4H8O2H-T 1.64E4 2.43 8300 !REF: ZADOR (J. PHYS. CHEM. A., 2011,115,10218) IC4H8+HO2<=>IC4H7+H2O2 2.92E-01 4.12 12802.0 !REF: C3 NUIG CALCULATION J.MENDES IC4H8+HO2<=>IC4H7-I1+H2O2 97038.94079 2.54892 24733.17153 !DIVIDED THE ABOVE BY A FACTOR OF 2 !IC4H8+HO2<=>IC4H7+H2O2 1.46E-01 4.12 12802.0 !REF: ZADOR (J. PHYS. CHEM. A., 2011,115,10218) IC4H8+HO2<=>TC4H9O2 1.04E-01 3.45 4338.0 IC4H8+HO2<=>TC4H8O2H-I 1.000E+011 0.000 0.0 PLOG/ 0.013 6.67E+14 -2.14 14188/ PLOG/ 0.9869 6.25E+06 0.64 9073 / PLOG/ 9.869 7.96E+06 0.82 8771 / PLOG/ 98.69 2.05E+13 -0.82 12919/ IC4H8+HO2<=>IC4H8O+OH 1.000E+011 0.000 0.0 PLOG/ 0.013 1.18E+04 2.29 11321/ PLOG/ 0.9869 5.30E+04 2.10 11797/ PLOG/ 9.869 1.47E+09 0.83 14808/ PLOG/ 98.69 1.96E+17 -1.45 21195/ TC4H8O2H-I<=>IC4H8O+OH 1.000E+011 0.000 0.0 PLOG/ 0.013 5.23E+17 -2.97 8215/ PLOG/ 0.9869 4.39E+22 -3.90 11424/ PLOG/ 9.869 4.00E+25 -4.50 13952/ PLOG/ 98.69 1.21E+27 -4.66 16324/ !REF: ANOLOGY WITH C3H5-A+HO2 IC4H7+CH3O2<=>IC4H7O+CH3O 1.000E+011 0.000 0.0 PLOG/ 0.0100 3.330E+012 -0.158 -1417.0/ PLOG/ 0.1000 1.660E+014 -0.642 -349.1/ PLOG/ 1.0000 2.595E+017 -1.520 2379.2/ PLOG/ 10.0000 9.780E+014 -0.684 3615.3/ PLOG/ 100.0000 5.470E+003 2.740 1144.4/ IC4H7+CH3O2<=>IC4H7OOCH3 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.910E+031 -7.230 1336.2/ PLOG/ 0.1000 6.310E+042 -10.300 5568.9/ PLOG/ 1.0000 1.030E+045 -10.600 7851.5/ PLOG/ 10.0000 2.790E+037 -7.920 6497.9/ PLOG/ 100.0000 3.400E+029 -5.280 4539.8/ IC4H7OOCH3<=>IC4H7O+CH3O 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.490E+058 -13.900 54266.9/ PLOG/ 0.1000 1.800E+054 -12.400 54193.8/ PLOG/ 1.0000 3.360E+046 -9.810 52468.5/ PLOG/ 10.0000 2.390E+036 -6.540 49429.0/ PLOG/ 100.0000 2.560E+027 -3.610 46333.1/ !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?3346 IC4H7+HO2<=>IC4H7O+OH 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.020E+013 -0.158 -1417.0/ PLOG/ 0.1000 4.980E+014 -0.642 -349.1/ PLOG/ 1.0000 7.770E+017 -1.520 2379.2/ PLOG/ 10.0000 2.930E+015 -0.684 3615.3/ PLOG/ 100.0000 1.640E+004 2.740 1144.4/ IC4H7+HO2<=>IC4H7OOH 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.910E+031 -7.230 1336.2/ PLOG/ 0.1000 6.310E+042 -10.300 5568.9/ PLOG/ 1.0000 1.030E+045 -10.600 7851.5/ PLOG/ 10.0000 2.790E+037 -7.920 6497.9/ PLOG/ 100.0000 1.440E+032 -6.010 6053.6/ IC4H7+HO2<=>IC3H5CHO+H2O 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.090E+000 3.010 -3421.1/ PLOG/ 0.1000 6.350E+001 2.500 -2341.4/ PLOG/ 1.0000 6.050E+005 1.390 595.1/ PLOG/ 10.0000 3.100E+005 1.590 2677.6/ PLOG/ 100.0000 5.070E-005 4.590 927.5/ IC4H7OOH<=>IC3H5CHO+H2O 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.990E+050 -12.700 53531.9/ PLOG/ 0.1000 4.720E+047 -11.500 54360.9/ PLOG/ 1.0000 1.500E+040 -8.840 53179.2/ PLOG/ 10.0000 2.540E+028 -5.000 49919.4/ PLOG/ 100.0000 1.480E+016 -1.120 45949.3/ IC4H7OOH<=>IC4H7O+OH 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.490E+058 -13.900 54266.9/ PLOG/ 0.1000 1.800E+054 -12.400 54193.8/ PLOG/ 1.0000 3.360E+046 -9.810 52468.5/ PLOG/ 10.0000 2.390E+036 -6.540 49429.0/ PLOG/ 100.0000 1.280E+027 -3.610 46333.1/ IC4H7O<=>C3H5-T+CH2O 1.000E+011 0.000 0.0 PLOG/ 0.0010 7.260E+006 0.182 17815.5/ PLOG/ 0.0100 6.970E+016 -2.500 20878.7/ PLOG/ 0.1000 6.640E+023 -4.230 23565.0/ PLOG/ 1.0000 1.070E+026 -4.560 24622.9/ PLOG/ 10.0000 6.500E+029 -5.370 26645.0/ PLOG/ 100.0000 4.630E+031 -5.590 28915.3/ PLOG/ 1000.0000 8.520E+025 -3.610 27863.4/ IC4H7O<=>IC3H5OCH2 1.000E+011 0.000 0.0 PLOG/ 0.0010 3.170E+020 -4.150 12121.3/ PLOG/ 0.0100 4.790E+024 -5.030 14606.1/ PLOG/ 0.1000 1.900E+026 -5.160 16124.4/ PLOG/ 1.0000 1.510E+028 -5.400 18165.4/ PLOG/ 10.0000 2.420E+028 -5.170 19691.2/ PLOG/ 100.0000 5.570E+024 -3.860 19395.2/ PLOG/ 1000.0000 1.350E+018 -1.730 17386.5/ IC4H7O<=>IC3H6CHO 1.000E+011 0.000 0.0 PLOG/ 0.0010 5.250E-049 15.500 -15639.9/ PLOG/ 0.0100 1.460E-088 27.600 -35995.0/ PLOG/ 0.1000 4.440E-022 8.380 -3819.0/ PLOG/ 1.0000 6.230E+012 -1.440 10829.2/ PLOG/ 10.0000 3.480E+042 -9.910 25297.9/ PLOG/ 100.0000 1.880E+038 -8.160 25974.5/ PLOG/ 1000.0000 1.670E+021 -2.740 20337.7/ IC4H7O<=>IC3H5CHO+H 1.000E+011 0.000 0.0 PLOG/ 0.0010 3.000E+015 -2.310 14667.9/ PLOG/ 0.0100 1.500E+022 -3.960 18283.0/ PLOG/ 0.1000 1.950E+023 -3.990 19143.3/ PLOG/ 1.0000 1.150E+025 -4.240 20311.2/ PLOG/ 10.0000 1.760E+028 -4.890 22765.2/ PLOG/ 100.0000 1.410E+027 -4.280 23770.6/ PLOG/ 1000.0000 2.570E+020 -2.060 22040.1/ IC4H7O<=>C3H6+HCO 1.000E+011 0.000 0.0 PLOG/ 0.0010 6.620E+016 -2.840 13197.0/ PLOG/ 0.0100 1.260E+020 -3.530 15469.2/ PLOG/ 0.1000 2.130E+021 -3.640 16584.5/ PLOG/ 1.0000 1.070E+024 -4.160 18985.0/ PLOG/ 10.0000 8.420E+025 -4.400 22382.6/ PLOG/ 100.0000 1.860E+021 -2.730 23658.8/ PLOG/ 1000.0000 4.750E+008 1.140 20922.5/ IC3H5OCH2<=>C3H5-T+CH2O 1.000E+011 0.000 0.0 PLOG/ 0.0010 3.300E+009 -0.638 19747.8/ PLOG/ 0.0100 3.360E+021 -3.900 23945.2/ PLOG/ 0.1000 2.910E+029 -5.900 27249.7/ PLOG/ 1.0000 1.830E+034 -6.940 30690.4/ PLOG/ 10.0000 9.720E+033 -6.500 33002.5/ PLOG/ 100.0000 2.680E+027 -4.260 33305.6/ PLOG/ 1000.0000 8.810E+014 -0.326 31553.1/ IC3H5OCH2<=>IC3H6CHO 1.000E+011 0.000 0.0 PLOG/ 0.0010 8.010E-092 27.800 -37321.2/ PLOG/ 0.0100 7.780E-011 3.700 -2766.9/ PLOG/ 0.1000 5.110E+015 -2.760 15937.6/ PLOG/ 1.0000 4.480E+025 -5.200 21532.2/ PLOG/ 10.0000 3.970E+034 -7.410 28116.9/ PLOG/ 100.0000 5.620E+022 -3.560 25806.7/ PLOG/ 1000.0000 2.510E+020 -2.630 29288.4/ IC3H5OCH2<=>IC3H5CHO+H 1.000E+011 0.000 0.0 PLOG/ 0.0010 4.930E+024 -5.050 20108.4/ PLOG/ 0.0100 2.140E+028 -5.800 22219.4/ PLOG/ 0.1000 1.930E+032 -6.640 25108.2/ PLOG/ 1.0000 8.600E+034 -7.110 28209.1/ PLOG/ 10.0000 2.170E+034 -6.640 30647.6/ PLOG/ 100.0000 4.170E+028 -4.710 31231.9/ PLOG/ 1000.0000 3.980E+018 -1.620 30129.8/ IC3H5OCH2<=>C3H6+HCO 1.000E+011 0.000 0.0 PLOG/ 0.0010 8.230E+026 -5.840 19356.9/ PLOG/ 0.0100 1.320E+029 -6.210 21293.6/ PLOG/ 0.1000 3.470E+032 -6.960 24197.3/ PLOG/ 1.0000 1.440E+036 -7.760 28007.8/ PLOG/ 10.0000 9.720E+037 -8.020 32394.6/ PLOG/ 100.0000 2.430E+031 -5.810 34295.8/ PLOG/ 1000.0000 3.730E+014 -0.726 32008.3/ IC3H6CHO<=>C3H5-T+CH2O 1.000E+011 0.000 0.0 PLOG/ 0.0010 6.890E-069 21.500 2638.0/ PLOG/ 0.0100 5.340E-033 11.100 16749.1/ PLOG/ 0.1000 6.110E+026 -6.010 44116.7/ PLOG/ 1.0000 8.040E+035 -8.310 46919.7/ PLOG/ 10.0000 5.520E+040 -9.190 50508.7/ PLOG/ 100.0000 5.850E+035 -7.180 52038.4/ PLOG/ 1000.0000 1.930E+019 -1.940 48440.0/ IC3H6CHO<=>IC3H5CHO+H 1.000E+011 0.000 0.0 PLOG/ 0.0010 1.610E+010 -1.240 32371.3/ PLOG/ 0.0100 5.840E+015 -2.610 32878.4/ PLOG/ 0.1000 3.640E+023 -4.600 34275.3/ PLOG/ 1.0000 7.580E+031 -6.630 37895.4/ PLOG/ 10.0000 2.860E+032 -6.300 39990.7/ PLOG/ 100.0000 1.570E+023 -3.140 38011.7/ PLOG/ 1000.0000 4.520E+012 0.214 34570.5/ IC3H6CHO<=>C3H6+HCO 1.000E+011 0.000 0.0 PLOG/ 0.0010 2.900E+032 -7.240 25687.5/ PLOG/ 0.0100 5.300E+033 -7.280 27100.6/ PLOG/ 0.1000 2.000E+035 -7.410 29027.3/ PLOG/ 1.0000 1.010E+034 -6.700 30018.1/ PLOG/ 10.0000 9.760E+027 -4.630 28923.9/ PLOG/ 100.0000 2.110E+019 -1.850 26239.8/ PLOG/ 1000.0000 1.590E+013 0.063 24086.3/ C3H5-T+CH2O<=>IC3H5CHO+H 1.000E+011 0.000 0.0 PLOG/ 0.0010 2.600E+004 2.260 1510.3/ PLOG/ 0.0100 5.130E+004 2.170 1675.5/ PLOG/ 0.1000 3.990E+005 1.910 2218.3/ PLOG/ 1.0000 1.750E+007 1.450 3428.0/ PLOG/ 10.0000 1.350E+009 0.933 5173.0/ PLOG/ 100.0000 2.240E+011 0.357 8001.3/ PLOG/ 1000.0000 6.010E+005 2.090 7895.6/ C3H5-T+CH2O<=>C3H6+HCO 1.000E+011 0.000 0.0 PLOG/ 0.0010 1.110E+007 1.090 1807.2/ PLOG/ 0.0100 2.470E+007 0.993 1994.9/ PLOG/ 0.1000 2.470E+008 0.704 2596.2/ PLOG/ 1.0000 1.420E+010 0.209 3934.2/ PLOG/ 10.0000 3.450E+013 -0.726 6944.3/ PLOG/ 100.0000 3.310E+014 -0.866 10965.7/ PLOG/ 1000.0000 1.650E+001 3.170 9399.8/ !REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. ! HIGH PRESSURE LIMIT ONLY IC4H7+O2<=>IC4H7O2 1.09E+010 0.56725 2290 IC4H7O2<=>IC4H7O+O 1.82E+014 0.0 60620 IC4H7O2<=>IC3H5CHO+OH 1.52E+009 1.02524 39460 IC4H7O2<=>IC4H6OOH-I 1.41E+005 1.83586 19820 IC4H6OOH-I<=>C*CYCCOC+OH 6.82E+012 -0.34545 42140 IC4H6OOH-I<=>C3H4-A+CH2O2H 1.18E+012 0.91203 51390 IC4H6OOH-I<=>IC3H5CHO+OH 2.42E+009 0.87390 54090 IC4H7O2<=>CCYCCOOC-T1 1.19E+008 0.80412 28020 CCYCCOOC-T1<=>CCYCCOOC-I2 3.56E+013 0.0 38820 CCYCCOOC-I2<=>CHOIC3H6O 3.19E+014 0.0 3000 CHOIC3H6O<=>CH3CHCHO+CH2O 4.30E+012 0.0 9780 CCYCCOOC-T1<=>CCY(C2O)CO 4.56E+011 0.92729 17470 CCY(C2O)CO<=>CCYCCO-T1+CH2O 1.74E+013 0.0 18150 IC4H7O2<=>C2CYCOOC-I1 1.07E+008 0.89161 29720 C2CYCOOC-I1<=>IC3H5OOCH2 4.41E+013 -0.22618 18500 IC3H5OOCH2<=>CH3COCH2+CH2O 1.41E+010 0.0 1000 C2CYCOOC-I1<=>CCY(C2O)CO 1.21E+013 0.10180 20320 !IC4H6OOH-I+O2<=>O2IC4H6OOH-I 1.09E+010 0.56725 2290 !O2IC4H6OOH-I<=>HO2IC3H4CHO 4.00E+010 0.0 18580 !HO2IC3H4CHO<=>OIC3H4CHO+OH 2.00E+016 0.0 40500 ! IC4H8+HO2<=>IC4H7+H2O2 DIVIDED BY 2 IC4H7O2+IC4H8<=>IC4H7+IC4H7OOH 1.46E-01 4.12 12802.0 ! ANALOGY TO IC4H7+HO2 DIVIDED 4 IC4H7O2+IC4H7<=>IC4H7O+IC4H7O 1.000E+011 0.000 0.0 PLOG/ 0.0100 2.55E+12 -0.158 -1417.0/ PLOG/ 0.1000 1.25E+14 -0.642 -349.1/ PLOG/ 1.0000 1.94E+17 -1.520 2379.2/ PLOG/ 10.0000 7.33E+14 -0.684 3615.3/ PLOG/ 100.0000 4.10E+03 2.740 1144.4/ IC4H7O2+IC4H7<=>IC4H7OOIC4H7 1.000E+011 0.000 0.0 PLOG/ 0.0100 4.78E+30 -7.230 1336.2/ PLOG/ 0.1000 1.58E+42 -10.300 5568.9/ PLOG/ 1.0000 2.58E+44 -10.600 7851.5/ PLOG/ 10.0000 6.98E+36 -7.920 6497.9/ PLOG/ 100.0000 3.60E+31 -6.010 6053.6/ IC4H7OOIC4H7<=>IC4H7O+IC4H7O 1.000E+011 0.000 0.0 PLOG/ 0.0100 3.73E+57 -13.900 54266.9/ PLOG/ 0.1000 4.50E+53 -12.400 54193.8/ PLOG/ 1.0000 8.40E+45 -9.810 52468.5/ PLOG/ 10.0000 5.98E+35 -6.540 49429.0/ PLOG/ 100.0000 3.20E+26 -3.610 46333.1/ ! ALKANES ESTIMATED TC4H9O2+IC4H7<=>TC4H9O+IC4H7O 7.000E+012 0.000 -1000.0 IC4H7O2+IC4H7O2<=>IC4H7O+IC4H7O+O2 1.40E+16 -1.61 1860.0 !IC4H7O2+IC4H7<=>IC4H7O+IC4H7O 9.000E+12 0.000 -1000.0 !! ANALOGY TO IC4H7+HO2 DIVIDED BY 1.3 !TC4H9O2+IC4H7<=>TC4H9O+IC4H7O 1.000E+011 0.000 0.0 !PLOG/ 0.0100 7.85E+12 -0.158 -1417.0/ !PLOG/ 0.1000 3.83E+14 -0.642 -349.1/ !PLOG/ 1.0000 5.98E+17 -1.520 2379.2/ !PLOG/ 10.0000 2.25E+15 -0.684 3615.3/ !PLOG/ 100.0000 1.26E+04 2.740 1144.4/ !ANALOGY WITH C3H5-A+CH3 !IC4H7+CH3(+M)<=>AC5H10(+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/ !ANALOGY WITH C3H5-A+CH3 INCREASE 50% TO MATCH JSR IC4H7+CH3(+M)<=>AC5H10(+M) 1.500E+014 -0.320 -262.3 LOW/ 5.865E+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/ !!REF: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4750-4761 !IC4H7+IC4H7<=>H15DE25DM 1.000E+011 0.000 0.0 !PLOG/ 0.039 6.54954E+64 -15.935 20230/ !PLOG/ 0.078 1.50041E+60 -14.49 18600/ !PLOG/ 0.156 2.27097E+55 -12.995 16700/ IC4H7+IC4H7<=>C3H4-A+AC5H10 9.550E+040 -9.300 12470.0 PLOG/ 1.0000 4.10E+40 -9.300 12470.0/ PLOG/ 4.0000 3.41E+32 -6.800 9180.0/ PLOG/ 10.0000 1.26E+28 -5.500 7410.0/ ! DEVIDED BY 2 OF THE ABOVE IC4H7+IC4H7<=>H15DE25DM 1.000E+011 0.000 0.0 PLOG/ 0.039 3.27E+64 -15.935 20230/ PLOG/ 0.078 7.50E+59 -14.49 18600/ PLOG/ 0.156 1.14E+55 -12.995 16700/ !H15DE25DM+OH=>C3H5-T+B13DE2M+H2O 1.79E+05 2.636965672 -6.0 !H15DE25DM+OH=>C3H4-A+C2H4+C3H5-T+H2O 5.064E+05 2.46 729.44 !REF: FROM LLNL C8-C16 N-ALKANES MECH AC5H10+OH<=>AC5H9-A2+H2O 3.120E+06 2.000 -298.0 AC5H10+H<=>AC5H9-A2+H2 1.730E+05 2.500 2492.0 AC5H10+CH3<=>AC5H9-A2+CH4 2.210E+00 3.500 5675.0 AC5H10+O<=>AC5H9-A2+OH 3.700E+05 2.56 -1.130E+03 AC5H10+OH<=>SC4H9+CH2O 2.000E+10 0.000 4000.0 AC5H10+O<=>SC4H9+HCO 7.230E+05 2.340 -1050.0 AC5H10+O<=>IC3H7+CH3CO 7.230E+05 2.340 -1050.0 AC5H10+O<=>IC4H9+HCO 7.230E+05 2.340 -1050.0 AC5H10<=>C3H5-T+C2H5 8.922E+24 -2.409 100500.0 AC5H9-A2<=>C3H4-A+C2H5 1.983E+20 -1.63 5.924E+04 AC5H10+H<=>AC5H9-C+H2 3.376E+05 2.360 207.0 AC5H10+H<=>AC5H9-D+H2 1.950E+06 2.400 4471.0 AC5H10+OH<=>AC5H9-C+H2O 2.764E+04 2.640 -1919.0 AC5H10+OH<=>AC5H9-D+H2O 7.010E+07 1.610 -35.0 AC5H10+CH3<=>AC5H9-C+CH4 3.690E+00 3.310 4002.0 AC5H10+CH3<=>AC5H9-D+CH4 2.270E+00 3.460 5481.0 AC5H10+HO2<=>AC5H9-A2+H2O2 9.639E+03 2.600 13910.0 AC5H10+HO2<=>AC5H9-C+H2O2 4.820E+03 2.550 10530.0 AC5H10+HO2<=>AC5H9-D+H2O2 1.450E+04 2.600 13910.0 AC5H10+CH3O2<=>AC5H9-A2+CH3O2H 9.639E+03 2.600 13910.0 AC5H10+CH3O2<=>AC5H9-C+CH3O2H 4.820E+03 2.550 10530.0 AC5H10+CH3O2<=>AC5H9-D+CH3O2H 1.450E+04 2.600 13910.0 AC5H10+CH3O<=>AC5H9-A2+CH3OH 9.000E+01 2.950 11990.0 AC5H10+CH3O<=>AC5H9-C+CH3OH 4.000E+01 2.900 8609.0 AC5H10+CH3O<=>AC5H9-D+CH3OH 2.180E+11 0.000 4571.0 !REF:-S IS ESTIMATED H15DE25DM+H<=>H15DE25DM-S+H2 1.42E+06 2.315165407 2075.955844 H15DE25DM+H<=>H15DE25DM-A+H2 7.29E+05 2.455 4361.2 !H15DE25DM+OH<=>H15DE25DM-S+H2O 1.79E+05 2.636965672 -6.0 !H15DE25DM+OH<=>H15DE25DM-A+H2O 5.064E+05 2.46 729.44 H15DE25DM+HO2<=>H15DE25DM-S+H2O2 1.00E+00 3.887366896 9386.357213 H15DE25DM+HO2<=>H15DE25DM-A+H2O2 2.92E-01 4.12 12802.0 H15DE25DM+CH3<=>H15DE25DM-S+CH4 1.00E+00 3.649020008 3374.05195 H15DE25DM+CH3<=>H15DE25DM-A+CH4 4.420E+000 3.500 5675.0 H15DE25DM+O2<=>H15DE25DM-S+HO2 4.000E+014 0.000 38890.0 H15DE25DM+O2<=>H15DE25DM-A+HO2 1.86E+9 1.301 40939 H15DE25DM+O<=>H15DE25DM-S+OH 1.59243E+11 0.7 1.30E+01 H15DE25DM+O<=>H15DE25DM-A+OH 1.05E+12 0.700 5884.0 ! DIVIDED BY A FACTOR OF 2 FROM THE ABOVE H15DE25DM+OH<=>H15DE25DM-S+H2O 8.95E+04 2.636965672 -6.0 H15DE25DM+OH<=>H15DE25DM-A+H2O 2.53E+05 2.46 729.44 !!REF:-S IS ESTIMATED *100 !H15DE25DM+H<=>H15DE25DM-S+H2 1.42E+08 2.315165407 2075.955844 !H15DE25DM+H<=>H15DE25DM-A+H2 7.29E+07 2.455 4361.2 ! !H15DE25DM+OH<=>H15DE25DM-S+H2O 1.79E+07 2.636965672 -6.0 !H15DE25DM+OH<=>H15DE25DM-A+H2O 5.064E+07 2.46 729.44 ! !H15DE25DM+HO2<=>H15DE25DM-S+H2O2 1.00E+02 3.887366896 9386.357213 !H15DE25DM+HO2<=>H15DE25DM-A+H2O2 2.92E+01 4.12 12802.0 ! !H15DE25DM+CH3<=>H15DE25DM-S+CH4 1.00E+02 3.649020008 3374.05195 !H15DE25DM+CH3<=>H15DE25DM-A+CH4 4.420E+02 3.500 5675.0 ! !H15DE25DM+O2<=>H15DE25DM-S+HO2 4.000E+016 0.000 38890.0 !H15DE25DM+O2<=>H15DE25DM-A+HO2 1.86E+11 1.301 40939 ! !H15DE25DM+O<=>H15DE25DM-S+OH 1.59243E+13 0.7 1.30E+01 !H15DE25DM+O<=>H15DE25DM-A+OH 1.05E+14 0.700 5884.0 ! C ZHOU ESTIMATED C3H5-T+B13DE2M<=>H15DE25DM-S 7.07E+03 2.48 6130 C3H4-A+AC5H9-D<=>H15DE25DM-A 2.84E+04 2.51815 8847.53569 ! CURRAN IJCK, 2006, 38, 250-275. AC5H9-D<=>C3H5-T+C2H4 1.22E12 0.64 29370 C2H3+C3H5-T<=>B13DE2M 8E+12 0.0 0.0 H+B13DE2MJ<=>B13DE2M 1E+14 0.0 0.0 !! ABSTRACTIONS FROM ALLYLIC -CH3 ANALOGY TO PROPENE B13DE2M+HO2 <=> B13DE2MJ+H2O2 3.070E-002 4.403 13547.2 B13DE2M+H <=> B13DE2MJ+H2 3.644E+005 2.455 4361.2 B13DE2M+O2 <=> B13DE2MJ+HO2 5.960E+019 -1.670 46192.1 B13DE2M+CH3 <=> B13DE2MJ+CH4 2.210E+000 3.500 5675.0 B13DE2M+CH3O2<=> B13DE2MJ+CH3O2H 7.680E-002 4.403 13547.2 B13DE2M+OH <=> B13DE2MJ+H2O 4.460E+006 2.072 1050.8 C2H3+C3H4-A <=>B13DE2MJ 9.45E+02 2.67 6850 ! !! HYDROGEN ATOM ADDITIONS AND HO2 OXIDATIONS OF ALLYLIC SITES B13DE2M+H <=> AC5H9-D 2.50E+11 0.51 2620 ! AC5H9-D 9.45E+02 2.67 6850 ! B13DE2M+H <=> AC5H9-C 4.000E+013 0.000 1300.0 !C4H71-3, SUBMECHANISM C4H612+CH3 <=> AC5H9-C 1.76E+04 2.48 6130 ! B1E3M3J 4.24E+11 0.51 1230 ! B1E3M3J 4.24E+11 0.51 1230 ! CC5H9-A 2.50E+11 0.51 2620 ! CC5H9-A 9.45E+02 2.67 6850 ! !! R+HO2 = RO+OH AC5H9-C+HO2 <=> AC5H9O-C+OH 7.000E+012 0.000 -1000.0 ! AC5H9O-C+CH3O 7.000E+012 0.000 -1000.0 ! AC5H9O-C 9.45E+02 2.67 6850 ! AC5H9-C+HO2 <=> B2E2M1OJ+OH 7.000E+012 0.000 -1000.0 ! B2E2M1OJ+CH3O 7.000E+012 0.000 -1000.0 ! B2E2M1OJ 8.80E+03 2.48 6.1E+03 ! B1E3M3J+HO2 <=> B1E3M3OJ+OH 7.000E+012 0.000 -1000.0 ! B1E3M3OJ+CH3O 7.000E+012 0.000 -1000.0 ! B1E3M3OJ 9.45E+02 2.67 6850 ! B1E3M3J+HO2 <=> B2E3M1OJ+OH 7.000E+012 0.000 -1000.0 ! B2E3M1OJ+CH3O 7.000E+012 0.000 -1000.0 ! B2E3M1OJ 8.80E+03 2.48 6.1E+03 ! !REF: ANALOGY C2H3+O2 KLIPPENSTEIN IC4H7-I1+O2<=>CH3COCH3+HCO 3.100E+031 -5.944 5748.4 IC4H7-I1+O2<=>TC3H6CHO+O 5.380E+018 -2.140 5142.9 IC4H7-I1+O2<=>IC3H5CHO+OH 2.700E+019 -2.140 5142.9 !!!!! ADDED 09/09/2014!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !ANALOGY TO PROPENE !REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 IC4H7<=>IC4H7-I1 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/ !REF:DAGAUT, P. ET AL., CST 71, 111(1990). IC4H7-I1+H<=>C3H4-A+CH4 3.333E+012 0.000 0.0 !REF:LASKIN ET AL. IJCK 32 589-614 2000 IC4H7-I1+H<=>C3H4-P+CH4 3.340E+012 0.000 0.0 IC4H7-I1+O<=>C3H6+HCO 6.000E+013 0.000 0.0 IC4H7-I1+OH=>C3H6+HCO+H 5.000E+012 0.000 0.0 IC4H7-I1+HO2=>C3H6+HCO+OH 2.000E+013 0.000 0.0 IC4H7-I1+HCO<=>IC4H8+CO 9.000E+013 0.000 0.0 IC4H7-I1+CH3<=>C3H4-P+C2H6 1.000E+011 0.000 0.0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !REF: THE SAME AS ALLYL+HO2 H15DE25DM-A+HO2<=>H15DE25DM-AO+OH 7.000E+012 0.000 -1000.0 !PLOG/ 0.0100 9.04E+12 -0.14321 -1454.5492/ !PLOG/ 0.1000 2.20E+13 -0.26143 -1327.89059/ !PLOG/ 1.0000 1.28E+13 -0.1856 -1270.28914/ !PLOG/ 10.0000 7.09E+06 1.66007 -4481.39345/ !PLOG/ 100.0000 1.07E+05 2.24459 -5314.99428/ ! !!ESTIMATE BASED ON CURRAN IJCK 2006, 38, 250. H15DE2M-T+CH2O<=>H15DE25DM-AO 2.5E+010 0.00 4786.58 IC4H7+C3H4-A<=>H15DE2M-T 8.8E+03 2.48 6130.0 H15DE25DM-S+HO2<=>H15DE25DM-SO+OH 7.000E+012 0.000 -1000.0 !PLOG/ 0.0100 9.04E+12 -0.14321 -1454.5492/ !PLOG/ 0.1000 2.20E+13 -0.26143 -1327.89059/ !PLOG/ 1.0000 1.28E+13 -0.1856 -1270.28914/ !PLOG/ 10.0000 7.09E+06 1.66007 -4481.39345/ !PLOG/ 100.0000 1.07E+05 2.24459 -5314.99428/ ! !ESTIMATE BASED ON CURRAN IJCK 2006, 38, 250. IC3H5CHO+IC4H7<=>H15DE25DM-SO 2.5E+010 0.00 6329.74 C3H5-T+IC4H7CHO<=>H15DE25DM-SO 2.5E+010 0.00 15526.42 IC4H7CHO+OH=>CH2CHO+C3H4-A+H2O 5.064E+07 2.46 729.44 ! !REF: !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 !REF:ANALOGY WITH TSANG '92: C3H6+R<=>PRODUCTS !IC4H8+H<=>IC4H7+H2 3.400E+005 2.500 2492.0 !REF:ANALOGY WITH TSANG '91: C3H6+R<=>PRODUCTS !IC4H8+O=>CH2CO+CH3+CH3 3.330E+007 1.760 76.0 !REF: !IC4H8+O=>IC3H6CO+H+H 1.660E+007 1.760 76.0 !REF:ANALOGY WITH TSANG '91: C3H6+R<=>PRODUCTS !IC4H8+O<=>IC4H7+OH 1.206E+011 0.700 7633.0 !REF: !IC4H8+CH3<=>IC4H7+CH4 4.420E+000 3.500 5675.0 !IC4H8+HO2<=>IC4H7+H2O2 1.928E+004 2.600 13910.0 !REF:ANALOGY WITH RH+RO2 --> R+RO2H IC4H8+O2CHO<=>IC4H7+HO2CHO 1.928E+004 2.600 13910.0 !REF: !IC4H8+O2<=>IC4H7+HO2 6.000E+012 0.000 39900.0 !REF:WESTBROOK AND PITZ ESTIMATE 1983 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 !REF:ANALOGY TO C3H6+CH3O2 IC4H8+CH3O2<=>IC4H7+CH3O2H 1.54E-01 4.403 13547.2 IC4H8+CH3CO3<=>IC4H7+CH3CO3H 1.54E-01 4.403 13547.2 !REF: ANALOGY TO C3H6+CH3O IC4H8+CH3O<=>IC4H7+CH3OH 1.68E+11 0.000 2600.0 !!REF:BALDWIN, R. R., DEAN, C. E., AND WALKER, R. W., JCS FARADAY 2, 82, 1445 (1986) !IC4H8+HO2<=>IC4H8O+OH 1.290E+012 0.000 13340.0 !!!REF:ANOLOGY WITH C3H5-A+O2 IJCK 32 589-614 2000 !IC4H7+O2=>C3H4-A+CH2O+OH 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/ !IC4H7+O2<=>CH3COCH2+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/ !IC4H7+O2<=>IC3H5CHO+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/ ! !REF: 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 !REF:EA<=>8.6+7 (RING STRAIN+EABS OF PRIMARY H BY RO) IC4H7O<=>IC4H6OH 1.391E+011 0.000 15600.0 !IC4H7O<=>IC3H5CHO+H 5.000E+013 0.000 29100.0 !REF:CURRAN ESTIMATE IC4H6OH+IC4H8<=>IC4H7OH+IC4H7 4.700E+002 3.300 19840.0 IC4H6OH+H<=>IC4H7OH 1.000E+014 0.000 0.0 C3H4-A+CH2OH<=>IC4H6OH 1.000E+011 0.000 9200.0 !REF:FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 IC4H7O+O2<=>IC3H5CHO+HO2 3.000E+010 0.000 1649.0 !REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !REF:ANALOGY CH3O+X --> CH2O+HX 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 !!REF:CURRAN ESTIMATE !IC3H5CHO+OH<=>IC3H5CO+H2O 2.690E+010 0.760 -340.0 !REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. IC3H5CHO+OH<=>IC3H5CO+H2O 61329.9 2.65 -4586.4 !!REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. MULTIPLY BY 2 !IC3H5CHO+OH<=>IC3H5CO+H2O 122659.9 2.65 -4586.4 !REF:ANALOGOUS TO ISOBUTERALDEHYDE+X !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 !REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. IC3H5CHO+HO2<=>IC3H5CO+H2O2 1.1773E-4 4.91966 3684.27444 IC3H5CHO+CH3<=>IC3H5CO+CH4 1.24879 3.63386 4328.93484 !REF: IC3H5CHO+O2<=>IC3H5CO+HO2 2.000E+013 0.000 40700.0 !REF:ANALOGOUS TO ISOBUTERALDEHYDE+X !IC3H5CHO+H<=>IC3H5CO+H2 2.600E+012 0.000 2600.0 IC3H5CO<=>C3H5-T+CO 1.278E+020 -1.890 34460.0 !REF: !REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. IC3H5CHO+H<=>IC3H5CO+H2 714740.3558 2.35674 1577.16272 !REF: ANALOGY TO ALLYL RADICAL IN C3H6 IC3H5CHO+OH<=>IC3H4CHO-A+H2O 4.46E+06 2.072 1050.8 IC3H5CHO+O<=>IC3H4CHO-A+OH 5.24E+11 0.7 5884 IC3H5CHO+HO2<=>IC3H4CHO-A+H2O2 3.07E-02 4.403 13547.2 IC3H5CHO+CH3<=>IC3H4CHO-A+CH4 2.21E+00 3.5 5675 IC3H5CHO+O2<=>IC3H4CHO-A+HO2 5.96E+19 -1.67 46192.1 IC3H5CHO+H<=>IC3H4CHO-A+H2 3.64E+05 2.455 4361.2 ! REF: ANALOGY TO C3H4-A+CH3--->IC4H7 ZHOU CALCULATED AT QCISD(T)/CBS//M062X/6-311++G(D,P) LEVEL OF THEORY C3H4-A+HCO<=>IC3H4CHO-A 40209.73013 2.51815 8847.53569 !REF:ANALOGY WITH C3H5-A+CH3 --> 1-C4H8 TSANG 91 (PROPENE). TC3H6OCHO+OH<=>TC3H6CHO+HO2 2.018E+017 -1.200 21010.0 !REF:CURRAN AND GAFFURI, 1995. TC3H6OCHO<=>CH3COCH3+HCO 3.980E+013 0.000 9700.0 !REF: IC3H5CHO+H<=>TC3H6CHO 1.300E+013 0.000 1200.0 IC3H6CO+H<=>TC3H6CHO 1.300E+013 0.000 4800.0 !REF:ANALOGY WITH C3H5-A+X --> PRODUCTS. LITERATURE VALUES 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 !REF:ANALOGY WITH IC4H9 --> IC4H8+H IC4H7OH+H<=>IC4H8OH 1.000E+013 0.000 1200.0 !REF:ANALOGY WITH HCO+H2 --> CH2O+H !REF:(TSANG/ HAMPSON 86) X 5 IC4H7O+H2<=>IC4H7OH+H 9.050E+006 2.000 17830.0 !REF:CURRAN ESTIMATE IC4H7+OH<=>IC4H7OH 3.000E+013 0.000 0.0 IC4H7OH+HCO<=>IC4H7O+CH2O 3.020E+011 0.000 18160.0 !!!!!!!!!!!!!!!!!!!!!!END OF ISOBUTENE SUBMECHANISM!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !*********************isobutene end********************************************* !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! NC5 SUBMECHANISM BEGIN ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !PRESSURE DEPENDENT UNIMOLECULAR DECOMPOSITION RATE CONSTANTS CALCULATED BY JB 6/10/2013 BASED ON LJ PARAMETERS FROM A. W. JASPER, J. A. MILLER. COMBUST. FLAME (2013) NC5H12 <=> NC3H7+C2H5 5.203E+024 -2.071 88080.0 PLOG / 1.000E-002 1.180E+096 -23.17 126046. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 1.000E-001 1.855E+089 -20.90 125630. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 1.000E+000 3.550E+076 -17.02 120458. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+000 3.475E+071 -15.54 117854. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+000 2.160E+064 -13.43 113815. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 1.000E+001 4.550E+058 -11.79 110456. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 2.000E+001 1.020E+053 -10.15 106996. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 5.000E+001 9.000E+045 -8.13 102538. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% NC5H12 <=> PC4H9+CH3 1.451E+022 -1.522 89100.0 PLOG / 1.000E-002 7.090E+092 -22.46 126235. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 1.000E-001 4.830E+086 -20.36 126331. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 1.000E+000 3.240E+074 -16.63 121640. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+000 4.030E+069 -15.18 119142. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+000 3.000E+062 -13.09 115199. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 1.000E+001 6.470E+056 -11.44 111875. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 2.000E+001 1.360E+051 -9.80 108418. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 5.000E+001 9.740E+043 -7.75 103923. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% NC5H12 <=> C5H11-1+H 4.205E+017 -0.390 101180.0 PLOG / 1.000E-002 1.990E+074 -17.75 124798. / !FIT FROM: 1000-2000 K ERROR IN FIT: 5% PLOG / 1.000E-001 5.720E+076 -18.01 131106. / !FIT FROM: 1000-2000 K ERROR IN FIT: 4% PLOG / 1.000E+000 4.420E+072 -16.46 132942. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+000 4.560E+069 -15.52 132148. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+000 2.640E+064 -13.92 130026. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 1.000E+001 3.800E+059 -12.48 127648. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+001 1.440E+054 -10.89 124707. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+001 3.280E+046 -8.67 120241. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% NC5H12 <=> C5H11-2+H 2.493E+018 -0.632 97930.0 PLOG / 1.000E-002 6.930E+079 -19.24 125716. / !FIT FROM: 1000-2000 K ERROR IN FIT: 5% PLOG / 1.000E-001 7.690E+079 -18.83 130425. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 1.000E+000 2.340E+073 -16.63 130412. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+000 5.640E+069 -15.52 129087. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+000 6.770E+063 -13.74 126353. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 1.000E+001 4.300E+058 -12.21 123622. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+001 1.060E+053 -10.57 120451. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+001 2.500E+045 -8.36 115883. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% NC5H12 <=> C5H11-3+H 1.257E+018 -0.633 97930.0 PLOG / 1.000E-002 3.490E+079 -19.24 125716. / !FIT FROM: 1000-2000 K ERROR IN FIT: 5% PLOG / 1.000E-001 3.880E+079 -18.84 130425. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 1.000E+000 1.180E+073 -16.63 130412. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+000 2.840E+069 -15.52 129087. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+000 3.410E+063 -13.74 126353. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 1.000E+001 2.170E+058 -12.21 123622. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+001 5.320E+052 -10.57 120451. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+001 1.260E+045 -8.36 115883. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% NC5H12+H<=>C5H11-1+H2 3.490E+005 2.690 6450.0 NC5H12+H<=>C5H11-2+H2 2.600E+006 2.400 4471.0 NC5H12+H<=>C5H11-3+H2 1.300E+006 2.400 4471.0 !REF:R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 NC5H12+OH<=>C5H11-1+H2O 2.732E+07 1.813 868.4 NC5H12+OH<=>C5H11-2+H2O 1.411E+10 0.935 504.7 NC5H12+OH<=>C5H11-3+H2O 5.721E+06 1.811 -1015.5 NC5H12+O<=>C5H11-1+OH 1.130E+014 0.000 7850.0 NC5H12+O<=>C5H11-2+OH 5.620E+013 0.000 5200.0 NC5H12+O<=>C5H11-3+OH 2.810E+013 0.000 5200.0 NC5H12+CH3<=>C5H11-1+CH4 9.040E-001 3.650 7154.0 NC5H12+CH3<=>C5H11-2+CH4 1.680E+005 2.133 7574.0 NC5H12+CH3<=>C5H11-3+CH4 8.400E+004 2.133 7574.0 !REF:J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 2008, 112, 7047-7054 NC5H12+HO2<=>C5H11-1+H2O2 4.080E+001 3.590 17160.0 NC5H12+HO2<=>C5H11-2+H2O2 1.264E+002 3.370 13720.0 NC5H12+HO2<=>C5H11-3+H2O2 6.320E+001 3.370 13720.0 NC5H12+CH3O2<=>C5H11-1+CH3O2H 1.386E+000 3.970 18280.0 NC5H12+CH3O2<=>C5H11-2+CH3O2H 2.037E+001 3.580 14810.0 NC5H12+CH3O2<=>C5H11-3+CH3O2H 1.019E+001 3.580 14810.0 NC5H12+C2H5<=>C5H11-1+C2H6 1.000E+011 0.000 13400.0 NC5H12+C2H5<=>C5H11-2+C2H6 1.000E+011 0.000 10400.0 NC5H12+C2H5<=>C5H11-3+C2H6 5.000E+010 0.000 10400.0 NC5H12+C2H3<=>C5H11-1+C2H4 1.000E+012 0.000 18000.0 NC5H12+C2H3<=>C5H11-2+C2H4 8.000E+011 0.000 16800.0 NC5H12+C2H3<=>C5H11-3+C2H4 4.000E+011 0.000 16800.0 NC5H12+C5H11-1<=>C5H11-2+NC5H12 1.000E+011 0.000 10400.0 NC5H12+C5H11-1<=>C5H11-3+NC5H12 5.000E+010 0.000 10400.0 NC5H12+C5H11-2<=>C5H11-3+NC5H12 5.000E+010 0.000 12300.0 NC5H12+O2CHO<=>C5H11-1+HO2CHO 1.386E+000 3.970 18280.0 NC5H12+O2CHO<=>C5H11-2+HO2CHO 2.037E+001 3.580 14810.0 NC5H12+O2CHO<=>C5H11-3+HO2CHO 1.019E+001 3.580 14810.0 NC5H12+CH3O<=>C5H11-1+CH3OH 3.000E+011 0.000 7000.0 NC5H12+CH3O<=>C5H11-2+CH3OH 2.200E+011 0.000 5000.0 NC5H12+CH3O<=>C5H11-3+CH3OH 1.100E+011 0.000 5000.0 NC5H12+O2<=>C5H11-1+HO2 4.200E+013 0.000 52800.0 NC5H12+O2<=>C5H11-2+HO2 2.800E+013 0.000 50160.0 NC5H12+O2<=>C5H11-3+HO2 1.400E+013 0.000 50160.0 !REF:A. COMANDINI, I. A. AWAN, J. A. MANION. CHEM. PHYS. LETT. 2012, 552, 20-26 C5H11-1<=>C2H4+NC3H7 3.236E+12 0.323 28808.4 PLOG/ 0.1 4.410E+03 2.192 18827.0 / PLOG/ 1.0 8.060E+20 -2.628 29232.0 / PLOG/ 10.0 2.170E+28 -4.578 34864.0 / PLOG/ 100.0 6.470E+24 -3.383 34388.0 / PLOG/ 1000.0 2.340E+17 -1.123 31176.0 / C5H11-1<=>H+C5H10-1 2.042E+10 0.950 33810.2 PLOG/ 0.1 3.240E-14 7.022 15354.0 / PLOG/ 1.0 5.100E+12 -0.402 29991.0 / PLOG/ 10.0 4.070E+27 -4.483 39814.0 / PLOG/ 100.0 1.020E+26 -3.794 40806.0 / PLOG/ 1000.0 6.520E+16 -0.987 36957.0 / C5H11-1<=>C5H11-2 1.148E+01 3.033 15313.4 PLOG/ 0.1 1.610E+10 -0.128 16305.0 / PLOG/ 1.0 2.880E+17 -2.073 21414.0 / PLOG/ 10.0 5.090E+18 -2.284 23337.0 / PLOG/ 100.0 1.380E+14 -0.838 21871.0 / PLOG/ 1000.0 1.600E+08 0.954 19221.0 / C5H11-1<=>C5H11-3 3.890E-12 6.843 18781.0 PLOG/ 0.1 6.080E-15 6.876 11901.0 / PLOG/ 1.0 7.680E+07 0.667 25012.0 / PLOG/ 10.0 1.260E+19 -2.350 32938.0 / PLOG/ 100.0 1.160E+16 -1.256 33072.0 / PLOG/ 1000.0 6.060E+06 1.570 29120.0 / C5H11-2<=>C5H11-3 2.754E+10 0.712 41872.3 PLOG/ 0.1 4.800E-04 3.725 28298.0 / PLOG/ 1.0 3.410E+22 -3.517 42976.0 / PLOG/ 10.0 1.570E+32 -6.005 50425.0 / PLOG/ 100.0 3.120E+24 -3.514 48305.0 / PLOG/ 1000.0 1.590E+14 -0.404 43709.0 / C5H11-2<=>C3H6+C2H5 4.074E+12 0.272 29140.3 PLOG/ 0.1 8.540E+25 -4.241 31303.0 / PLOG/ 1.0 2.340E+31 -5.581 35992.0 / PLOG/ 10.0 4.630E+28 -4.592 36186.0 / PLOG/ 100.0 3.770E+20 -2.108 32927.0 / PLOG/ 1000.0 3.560E+14 -0.301 30124.0 / C5H11-2<=>C5H10-1+H 2.239E+08 1.517 34750.2 PLOG/ 0.1 8.260E+10 -0.118 29715.0 / PLOG/ 1.0 6.920E+26 -4.456 39997.0 / PLOG/ 10.0 3.810E+29 -4.969 43662.0 / PLOG/ 100.0 4.220E+20 -2.160 40523.0 / PLOG/ 1000.0 5.050E+11 0.526 36461.0 / C5H11-2<=>C5H10-2+H 2.710E+09 1.193 34513.5 PLOG/ 0.1 2.797E+13 -0.833 30422.7 / PLOG/ 1.0 9.922E+27 -4.775 39987.0 / PLOG/ 10.0 8.504E+29 -5.063 43150.6 / PLOG/ 100.0 1.026E+21 -2.275 39953.2 / PLOG/ 1000.0 3.141E+12 0.287 36068.2 / C5H11-3<=>C4H8-1+CH3 2.951E+10 0.928 30048.5 PLOG/ 0.1 1.310E+16 -1.137 29671.0 / PLOG/ 1.0 1.850E+25 -3.643 35787.0 / PLOG/ 10.0 1.010E+24 -3.130 36363.0 / PLOG/ 100.0 1.980E+16 -0.793 33017.0 / PLOG/ 1000.0 2.100E+11 0.685 30583.0 / C5H11-3<=>C5H10-2+H 1.274E+09 1.330 34417.9 PLOG/ 0.1 5.119E+06 1.511 29138.7 / PLOG/ 1.0 4.068E+22 -2.949 38765.5 / PLOG/ 10.0 2.298E+25 -3.569 41777.2 / PLOG/ 100.0 8.104E+16 -0.983 38322.3 / PLOG/ 1000.0 1.214E+10 1.047 35008.7 / C5H10-1<=>C2H5+C3H5-A 9.864E+021 -2.086 75060.0 C5H10-1+H<=>C5H91-3+H2 3.376E+005 2.360 207.0 C5H10-1+H<=>C5H91-4+H2 1.300E+006 2.400 4471.0 C5H10-1+H<=>C5H91-5+H2 6.650E+005 2.540 6756.0 C5H10-1+O<=>C5H91-3+OH 6.600E+005 2.430 1210.0 C5H10-1+O<=>C5H91-4+OH 5.510E+005 2.450 2830.0 C5H10-1+O<=>C5H91-5+OH 9.800E+005 2.430 4750.0 C5H10-1+OH<=>C5H91-3+H2O 2.764E+004 2.640 -1919.0 C5H10-1+OH<=>C5H91-4+H2O 4.670E+007 1.610 -35.0 C5H10-1+OH<=>C5H91-5+H2O 5.270E+009 0.970 1586.0 C5H10-1+CH3<=>C5H91-3+CH4 3.690E+000 3.310 4002.0 C5H10-1+CH3<=>C5H91-4+CH4 1.510E+000 3.460 5481.0 C5H10-1+CH3<=>C5H91-5+CH4 4.521E-001 3.650 7154.0 C5H10-1+O2<=>C5H91-3+HO2 2.200E+012 0.000 37220.0 C5H10-1+O2<=>C5H91-4+HO2 2.000E+013 0.000 49640.0 C5H10-1+O2<=>C5H91-5+HO2 3.000E+013 0.000 52290.0 C5H10-1+HO2<=>C5H91-3+H2O2 4.820E+003 2.550 10530.0 C5H10-1+HO2<=>C5H91-4+H2O2 9.640E+003 2.600 13910.0 C5H10-1+HO2<=>C5H91-5+H2O2 2.380E+004 2.550 16490.0 C5H10-1+CH3O2<=>C5H91-3+CH3O2H 4.820E+003 2.550 10530.0 C5H10-1+CH3O2<=>C5H91-4+CH3O2H 9.640E+003 2.600 13910.0 C5H10-1+CH3O2<=>C5H91-5+CH3O2H 2.380E+004 2.550 16490.0 C5H10-1+CH3O<=>C5H91-3+CH3OH 4.000E+001 2.900 8609.0 C5H10-1+CH3O<=>C5H91-4+CH3OH 1.450E+011 0.000 4571.0 C5H10-1+CH3O<=>C5H91-5+CH3OH 2.170E+011 0.000 6458.0 C5H10-2+H<=>C5H91-3+H2 1.730E+005 2.500 2492.0 C5H10-2+H<=>C5H92-4+H2 3.376E+005 2.360 207.0 C5H10-2+H<=>C5H92-5+H2 6.651E+005 2.540 6756.0 C5H10-2+O<=>C5H91-3+OH 4.410E+005 2.420 3150.0 C5H10-2+O<=>C5H92-4+OH 9.900E+005 2.430 1210.0 C5H10-2+O<=>C5H92-5+OH 9.800E+005 2.430 4750.0 C5H10-2+OH<=>C5H91-3+H2O 3.120E+006 2.000 -298.0 C5H10-2+OH<=>C5H92-4+H2O 2.764E+004 2.640 -1919.0 C5H10-2+OH<=>C5H92-5+H2O 5.270E+009 0.970 1586.0 C5H10-2+CH3<=>C5H91-3+CH4 2.210E+000 3.500 5675.0 C5H10-2+CH3<=>C5H92-4+CH4 3.690E+000 3.310 4002.0 C5H10-2+CH3<=>C5H92-5+CH4 4.521E-001 3.650 7154.0 C5H10-2+O2<=>C5H91-3+HO2 3.300E+012 0.000 39900.0 C5H10-2+O2<=>C5H92-4+HO2 2.200E+012 0.000 37220.0 C5H10-2+O2<=>C5H92-5+HO2 3.000E+013 0.000 52290.0 C5H10-2+HO2<=>C5H91-3+H2O2 9.639E+003 2.600 13910.0 C5H10-2+HO2<=>C5H92-4+H2O2 4.820E+003 2.550 10530.0 C5H10-2+HO2<=>C5H92-5+H2O2 2.380E+004 2.550 16490.0 C5H10-2+CH3O2<=>C5H91-3+CH3O2H 9.639E+003 2.600 13910.0 C5H10-2+CH3O2<=>C5H92-4+CH3O2H 4.820E+003 2.550 10530.0 C5H10-2+CH3O2<=>C5H92-5+CH3O2H 2.380E+004 2.550 16490.0 C5H10-2+CH3O<=>C5H91-3+CH3OH 9.000E+001 2.950 11990.0 C5H10-2+CH3O<=>C5H92-4+CH3OH 4.000E+001 2.900 8609.0 C5H10-2+CH3O<=>C5H92-5+CH3OH 2.170E+011 0.000 6458.0 C5H9O1-3+OH<=>C5H91-3+HO2 6.088E+015 -1.070 15720.0 C5H9O1-3+CH3O<=>C5H91-3+CH3O2 5.946E+017 -1.650 20480.0 C5H9O1-3+C2H5O<=>C5H91-3+C2H5O2 3.893E+014 -0.720 18330.0 C5H9O2-4+OH<=>C5H92-4+HO2 7.027E+015 -1.240 15890.0 C5H9O2-4+CH3O<=>C5H92-4+CH3O2 6.863E+017 -1.820 20650.0 C5H9O2-4+C2H5O<=>C5H92-4+C2H5O2 4.493E+014 -0.890 18490.0 C4H6+CH3<=>C5H91-3 1.000E+011 0.000 7800.0 C5H81-3+H<=>C5H91-3 2.500E+011 0.510 2620.0 C3H6+C2H3<=>C5H91-4 1.000E+011 0.000 7800.0 C2H4+C3H5-A<=>C5H91-5 1.000E+011 0.000 7800.0 C5H81-3+H<=>C5H92-4 4.240E+011 0.510 1230.0 C2H4+C3H5-S<=>C5H92-5 2.000E+011 0.000 7800.0 C5H9O1-3<=>C2H3CHO+C2H5 3.131E+019 -1.850 10670.0 C5H9O1-3<=>C2H5CHO+C2H3 1.417E+018 -1.560 23340.0 C5H81-3+OH<=>CH2O+C4H71-3 1.000E+012 0.000 0.0 C5H81-3+OH<=>C2H3CHO+C2H5 1.000E+012 0.000 0.0 C5H81-3+OH<=>CH3CHO+C3H5-S 1.000E+012 0.000 0.0 C5H9O2-4<=>SC3H5CHO+CH3 5.983E+015 -1.130 9941.0 C5H9O2-4<=>CH3CHO+C3H5-S 1.073E+022 -2.660 29650.0 C5H10-2(+M)<=>CH3+C4H71-3(+M) 6.486E+019 -1.367 76320.0 LOW/ 1.527E+104 -24.826 94800.0/ TROE/ 5.301E-003 1.437E+002 1.677E+013 3.671E+003/ C5H11-1+O2<=>C5H10-1+HO2 8.370E-001 3.590 11960.0 C5H11-2+O2<=>C5H10-1+HO2 5.350E-001 3.710 9322.0 C5H11-2+O2<=>C5H10-2+HO2 1.070E+000 3.710 9322.0 C5H11-3+O2<=>C5H10-2+HO2 2.140E+000 3.710 9322.0 C5H11-1+HO2<=>C5H11O-1+OH 9.000E+012 0.000 -1000.0 C5H11-2+HO2<=>C5H11O-2+OH 9.000E+012 0.000 -1000.0 C5H11-3+HO2<=>C5H11O-3+OH 9.000E+012 0.000 -1000.0 C5H11-1+CH3O2<=>C5H11O-1+CH3O 9.000E+012 0.000 -1000.0 C5H11-2+CH3O2<=>C5H11O-2+CH3O 9.000E+012 0.000 -1000.0 C5H11-3+CH3O2<=>C5H11O-3+CH3O 9.000E+012 0.000 -1000.0 C5H11O2-1+NC5H12<=>C5H11O2H-1+C5H11-1 1.210E+013 0.000 20430.0 C5H11O2-2+NC5H12<=>C5H11O2H-2+C5H11-1 1.210E+013 0.000 20430.0 C5H11O2-3+NC5H12<=>C5H11O2H-3+C5H11-1 1.210E+013 0.000 20430.0 C5H11O2-1+NC5H12<=>C5H11O2H-1+C5H11-2 8.064E+012 0.000 17700.0 C5H11O2-2+NC5H12<=>C5H11O2H-2+C5H11-2 8.064E+012 0.000 17700.0 C5H11O2-3+NC5H12<=>C5H11O2H-3+C5H11-2 8.064E+012 0.000 17700.0 C5H11O2-1+NC5H12<=>C5H11O2H-1+C5H11-3 4.032E+012 0.000 17700.0 C5H11O2-2+NC5H12<=>C5H11O2H-2+C5H11-3 4.032E+012 0.000 17700.0 C5H11O2-3+NC5H12<=>C5H11O2H-3+C5H11-3 4.032E+012 0.000 17700.0 C5H11-1+C5H11O2-1<=>C5H11O-1+C5H11O-1 9.000E+012 0.000 -1000.0 C5H11-1+C5H11O2-2<=>C5H11O-1+C5H11O-2 9.000E+012 0.000 -1000.0 C5H11-1+C5H11O2-3<=>C5H11O-1+C5H11O-3 9.000E+012 0.000 -1000.0 C5H11-2+C5H11O2-1<=>C5H11O-2+C5H11O-1 9.000E+012 0.000 -1000.0 C5H11-2+C5H11O2-2<=>C5H11O-2+C5H11O-2 9.000E+012 0.000 -1000.0 C5H11-2+C5H11O2-3<=>C5H11O-2+C5H11O-3 9.000E+012 0.000 -1000.0 C5H11-3+C5H11O2-1<=>C5H11O-3+C5H11O-1 9.000E+012 0.000 -1000.0 C5H11-3+C5H11O2-2<=>C5H11O-3+C5H11O-2 9.000E+012 0.000 -1000.0 C5H11-3+C5H11O2-3<=>C5H11O-3+C5H11O-3 9.000E+012 0.000 -1000.0 C5H11O2-1+C5H11O2-2=>O2+C5H11O-1+C5H11O-2 1.400E+016 -1.610 1860.0 C5H11O2-1+C5H11O2-3=>O2+C5H11O-1+C5H11O-3 1.400E+016 -1.610 1860.0 C5H11O2-1+CH3O2=>O2+C5H11O-1+CH3O 1.400E+016 -1.610 1860.0 C5H11O2-1+C5H11O2-1=>O2+C5H11O-1+C5H11O-1 1.400E+016 -1.610 1860.0 C5H11O2H-1+HO2<=>C5H11O2-1+H2O2 2.400E+012 0.000 10000.0 C5H11O2H-1+O2<=>C5H11O2-1+HO2 3.746E+013 -0.791 33620.0 C5H11O2-2+CH3O2=>O2+C5H11O-2+CH3O 1.400E+016 -1.610 1860.0 C5H11O2-2+C5H11O2-3=>C5H11O-2+C5H11O-3+O2 1.400E+016 -1.610 1860.0 C5H11O2-2+C5H11O2-2=>O2+C5H11O-2+C5H11O-2 1.400E+016 -1.610 1860.0 C5H11O2H-2+HO2<=>C5H11O2-2+H2O2 2.400E+012 0.000 10000.0 C5H11O2H-2+O2<=>C5H11O2-2+HO2 4.380E+013 -0.812 33640.0 C5H11O2-3+CH3O2=>O2+C5H11O-3+CH3O 1.400E+016 -1.610 1860.0 C5H11O2-3+C5H11O2-3=>O2+C5H11O-3+C5H11O-3 1.400E+016 -1.610 1860.0 C5H11O2H-3+HO2<=>C5H11O2-3+H2O2 2.400E+012 0.000 10000.0 C5H11O2H-3+O2<=>C5H11O2-3+HO2 4.380E+013 -0.812 33640.0 C5H11O2H-1<=>C5H11O-1+OH 7.303E+18 -0.890 45630.0 C5H11O2H-2<=>C5H11O-2+OH 4.232E+20 -1.400 45750.0 C5H11O2H-3<=>C5H11O-3+OH 1.422E+20 -1.340 45690.0 CH2O+PC4H9<=>C5H11O-1 5.000E+010 0.000 3457.0 CH3CHO+NC3H7<=>C5H11O-2 3.330E+010 0.000 6397.0 C2H5+C2H5CHO<=>C5H11O-3 1.670E+010 0.000 6193.0 !REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 C5H11-1+O2<=>C5H11O2-1 6.865E+016 -1.627 198.7 C5H11-2+O2<=>C5H11O2-2 3.487E+014 -0.816 -536.5 C5H11-3+O2<=>C5H11O2-3 3.487E+014 -0.816 -536.5 !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 C5H11O2-1<=>C5H10OOH1-2 4.009E+08 1.100 30100.0 C5H11O2-1<=>C5H10OOH1-3 1.360E+07 1.300 18200.0 C5H11O2-1<=>C5H10OOH1-4 3.718E+06 1.200 16600.0 C5H11O2-1<=>C5H10OOH1-5 2.941E+05 1.500 19900.0 C5H11O2-2<=>C5H10OOH2-1 1.458E+09 1.100 33500.0 C5H11O2-2<=>C5H10OOH2-3 1.716E+09 0.900 29500.0 C5H11O2-2<=>C5H10OOH2-4 7.033E+10 0.200 18500.0 C5H11O2-2<=>C5H10OOH2-5 1.233E+06 1.500 20000.0 C5H11O2-3<=>C5H10OOH3-1 2.877E+07 1.400 20800.0 C5H11O2-3<=>C5H10OOH3-2 3.432E+09 0.900 29500.0 !REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2011, 115, 13425-13442 C5H11O2-1<=>C5H10-1+HO2 2.580E+007 1.580 28500.0 C5H11O2-2<=>C5H10-1+HO2 2.403E+009 1.130 30100.0 C5H11O2-2<=>C5H10-2+HO2 5.140E+009 1.010 29362.0 C5H11O2-3<=>C5H10-2+HO2 7.200E+010 0.730 29883.0 !REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 C5H10OOH1-2<=>C5H10O1-2+OH 7.340E+009 0.930 10900.0 C5H10OOH1-3<=>C5H10O1-3+OH 8.450E+008 0.900 15300.0 C5H10OOH1-4<=>C5H10O1-4+OH 4.820E+007 0.940 9000.0 C5H10OOH1-5<=>C5H10O1-5+OH 2.890E+007 0.760 11300.0 C5H10OOH2-1<=>C5H10O1-2+OH 1.160E+011 0.430 10700.0 C5H10OOH2-3<=>C5H10O2-3+OH 4.435E+009 0.916 9389.0 C5H10OOH2-4<=>C5H10O2-4+OH 2.413E+009 0.717 15402.0 C5H10OOH2-5<=>C5H10O1-4+OH 2.480E+009 0.350 11200.0 C5H10OOH3-1<=>C5H10O1-3+OH 2.030E+010 0.460 17700.0 C5H10OOH3-2<=>C5H10O2-3+OH 1.336E+010 0.791 9583.0 C5H10O1-2+OH=>CH2CO+NC3H7+H2O 2.500E+012 0.000 0.0 C5H10O1-3+OH=>C2H4+C2H5CO+H2O 2.500E+012 0.000 0.0 C5H10O1-4+OH=>CH3COCH2+C2H4+H2O 2.500E+012 0.000 0.0 C5H10O1-5+OH=>CH2CH2CHO+C2H4+H2O 2.500E+012 0.000 0.0 C5H10O2-3+OH=>CH3CHCO+C2H5+H2O 2.500E+012 0.000 0.0 C5H10O2-4+OH=>CH3CO+C3H6+H2O 2.500E+012 0.000 0.0 C5H10O1-2+OH=>C2H3CHO+C2H5+H2O 2.500E+012 0.000 0.0 C5H10O1-3+OH=>HCO+C4H8-1+H2O 2.500E+012 0.000 0.0 C5H10O1-4+OH=>CH2CHO+C3H6+H2O 2.500E+012 0.000 0.0 C5H10O1-5+OH=>CH2O+C4H71-3+H2O 2.500E+012 0.000 0.0 C5H10O2-3+OH=>C2H3COCH3+CH3+H2O 2.500E+012 0.000 0.0 C5H10O2-4+OH=>CH3CHO+C3H5-S+H2O 2.500E+012 0.000 0.0 C5H10O1-2+HO2=>CH2CO+NC3H7+H2O2 5.000E+012 0.000 17700.0 C5H10O1-3+HO2=>C2H4+C2H5CO+H2O2 5.000E+012 0.000 17700.0 C5H10O1-4+HO2=>CH3COCH2+C2H4+H2O2 5.000E+012 0.000 17700.0 C5H10O1-5+HO2=>CH2CH2CHO+C2H4+H2O2 5.000E+012 0.000 17700.0 C5H10O2-3+HO2=>CH3CHCO+C2H5+H2O2 5.000E+012 0.000 17700.0 C5H10O2-4+HO2=>CH3CO+C3H6+H2O2 5.000E+012 0.000 17700.0 C5H10O1-2+HO2=>C2H3CHO+C2H5+H2O2 5.000E+012 0.000 17700.0 C5H10O1-3+HO2=>HCO+C4H8-1+H2O2 5.000E+012 0.000 17700.0 C5H10O1-4+HO2=>CH2CHO+C3H6+H2O2 5.000E+012 0.000 17700.0 C5H10O1-5+HO2=>CH2O+C4H71-3+H2O2 5.000E+012 0.000 17700.0 C5H10O2-3+HO2=>C2H3COCH3+CH3+H2O2 5.000E+012 0.000 17700.0 C5H10O2-4+HO2=>CH3CHO+C3H5-S+H2O2 5.000E+012 0.000 17700.0 !REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 C5H10OOH1-2<=>C5H10-1+HO2 1.040E+010 0.940 15100.0 C5H10OOH2-1<=>C5H10-1+HO2 2.210E+012 0.230 15600.0 C5H10OOH2-3<=>C5H10-2+HO2 4.543E+010 0.751 15100.0 C5H10OOH3-2<=>C5H10-2+HO2 4.066E+010 0.678 15034.0 !REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 C5H10OOH1-3=>OH+CH2O+C4H8-1 9.100E+008 1.400 25500.0 C5H10OOH2-4=>OH+CH3CHO+C3H6 1.180E+009 1.200 22700.0 C5H10OOH3-1=>OH+C2H5CHO+C2H4 3.096E+018 -1.730 26820.0 !REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 C5H10OOH1-2<=>C2H5+AC3H5OOH 2.410E+010 1.020 28200.0 C5H10OOH2-5<=>C2H4+C3H6OOH2-1 6.860E+013 0.100 29000.0 C5H10OOH1-4<=>C3H6+C2H4O2H 5.080E+011 0.700 28700.0 !REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 C5H10OOH1-2+O2<=>C5H10OOH1-2O2 1.569E+014 -0.816 -536.5 C5H10OOH1-3+O2<=>C5H10OOH1-3O2 1.569E+014 -0.816 -536.5 C5H10OOH1-4+O2<=>C5H10OOH1-4O2 1.569E+014 -0.816 -536.5 C5H10OOH1-5+O2<=>C5H10OOH1-5O2 3.089E+016 -1.627 198.7 C5H10OOH2-1+O2<=>C5H10OOH2-1O2 3.089E+016 -1.627 198.7 C5H10OOH2-3+O2<=>C5H10OOH2-3O2 1.569E+014 -0.816 -536.5 C5H10OOH2-4+O2<=>C5H10OOH2-4O2 1.569E+014 -0.816 -536.5 C5H10OOH2-5+O2<=>C5H10OOH2-5O2 3.089E+016 -1.627 198.7 C5H10OOH3-1+O2<=>C5H10OOH3-1O2 3.089E+016 -1.627 198.7 C5H10OOH3-2+O2<=>C5H10OOH3-2O2 1.569E+014 -0.816 -536.5 !"ALTERNATIVE" ISOMERISATIONS C5H10OOH1-2O2<=>NC5KET12+OH 2.441E+07 1.600 27900.0 C5H10OOH1-2O2<=>C5H93-1,2OOH 1.716E+09 0.900 29500.0 C5H10OOH1-2O2<=>C5H92-4,5OOH 7.033E+10 0.200 18500.0 C5H10OOH1-2O2<=>C5H91-4,5OOH 1.233E+06 1.500 20000.0 C5H10OOH1-3O2<=>NC5KET13+OH 1.098E+04 2.400 19900.0 C5H10OOH1-3O2<=>C5H92-1,3OOH 3.432E+09 0.900 29500.0 C5H10OOH1-3O2<=>C5H92-3,5OOH 3.432E+09 0.900 29500.0 C5H10OOH1-3O2<=>C5H91-3,5OOH 2.877E+07 1.400 20800.0 C5H10OOH1-4O2<=>NC5KET14+OH 1.256E+03 2.200 17400.0 C5H10OOH1-4O2<=>C5H92-1,4OOH 7.033E+10 0.200 18500.0 C5H10OOH1-4O2<=>C5H93-1,4OOH 1.716E+09 0.900 29500.0 C5H10OOH1-4O2<=>C5H91-2,5OOH 1.458E+09 1.100 33500.0 C5H10OOH1-5O2<=>NC5KET15+OH 1.115E+03 1.800 16600.0 C5H10OOH1-5O2<=>C5H92-1,5OOH 3.718E+06 1.200 16600.0 DUP C5H10OOH1-5O2<=>C5H93-1,5OOH 1.360E+07 1.300 18200.0 C5H10OOH1-5O2<=>C5H92-1,5OOH 4.009E+08 1.100 30100.0 DUP C5H10OOH2-1O2<=>NC5KET21+OH 2.763E+08 1.200 25700.0 C5H10OOH2-1O2<=>C5H93-1,2OOH 1.360E+07 1.300 18200.0 C5H10OOH2-1O2<=>C5H92-4,5OOH 3.718E+06 1.200 16600.0 C5H10OOH2-1O2<=>C5H91-4,5OOH 2.941E+05 1.500 19900.0 C5H10OOH2-3O2<=>NC5KET23+OH 1.748E+08 1.700 26000.0 C5H10OOH2-3O2<=>C5H91-2,3OOH 2.877E+07 1.400 20800.0 C5H10OOH2-3O2<=>C5H92-3,4OOH 3.432E+09 0.900 29500.0 C5H10OOH2-3O2<=>C5H91-3,4OOH 2.877E+07 1.400 20800.0 C5H10OOH2-4O2<=>NC5KET24+OH 1.754E+02 3.100 17500.0 C5H10OOH2-4O2<=>C5H91-2,4OOH 1.233E+06 1.500 20000.0 DUP C5H10OOH2-4O2<=>C5H93-2,4OOH 1.716E+09 0.900 29500.0 C5H10OOH2-4O2<=>C5H91-2,4OOH 1.458E+09 1.100 33500.0 DUP C5H10OOH2-5O2<=>NC5KET25+OH 3.768E+02 2.200 15300.0 C5H10OOH2-5O2<=>C5H91-2,5OOH 2.941E+05 1.500 19900.0 C5H10OOH2-5O2<=>C5H93-1,4OOH 1.360E+07 1.300 18200.0 C5H10OOH2-5O2<=>C5H92-1,4OOH 4.009E+08 1.100 30100.0 C5H10OOH3-1O2<=>NC5KET31+OH 5.786E+01 2.900 17000.0 C5H10OOH3-1O2<=>C5H92-1,3OOH 4.009E+08 1.100 30100.0 C5H10OOH3-1O2<=>C5H92-3,5OOH 3.718E+06 1.200 16600.0 C5H10OOH3-1O2<=>C5H91-3,5OOH 2.941E+05 1.500 19900.0 C5H10OOH3-2O2<=>NC5KET32+OH 1.748E+08 1.700 26000.0 C5H10OOH3-2O2<=>C5H91-2,3OOH 1.458E+09 1.100 33500.0 C5H10OOH3-2O2<=>C5H92-3,4OOH 7.033E+10 0.200 18500.0 C5H10OOH3-2O2<=>C5H91-3,4OOH 1.233E+06 1.500 20000.0 C5H91-2,3OOH<=>C5H91-3OOH+HO2 2.210E+012 0.230 15600.0 C5H91-3OOH=>C2H5CHO+C2H3+OH 1.050E+016 0.000 41600.0 C5H91-3OOH=>C2H3CHO+C2H5+OH 1.050E+016 0.000 41600.0 C5H91-2,4OOH<=>C5H91-4OOH+HO2 2.210E+012 0.230 15600.0 C5H91-4OOH=>CH3CHO+C3H5-A+OH 1.050E+016 0.000 41600.0 C5H91-4OOH=>SC3H5CHO+CH3+OH 1.050E+016 0.000 41600.0 C5H91-2,5OOH<=>C5H91-5OOH+HO2 2.210E+012 0.230 15600.0 C5H91-5OOH=>CH2O+C4H71-4+OH 1.500E+016 0.000 42000.0 C5H91-3,4OOH=>C3KET12+C2H4+OH 3.096E+018 -1.730 26820.0 C5H91-3,5OOH=>C3KET13+C2H4+OH 3.096E+018 -1.730 26820.0 C5H91-4,5OOH=>AC3H5OOH+C2H4+HO2 6.860E+013 0.100 29000.0 C5H92-1,3OOH<=>C5H91-3OOH+HO2 1.040E+010 0.940 15100.0 C5H92-1,3OOH<=>C5H92-1OOH+HO2 4.066E+010 0.678 15034.0 C5H92-1OOH=>CH2O+C4H71-1+OH 1.500E+016 0.000 42000.0 C5H92-1,4OOH<=>C5H91-4OOH+HO2 1.040E+010 0.940 15100.0 C5H92-1,4OOH=>AC3H5OOH+CH3CHO+OH 2.410E+010 1.020 28200.0 C5H92-1,5OOH<=>C5H91-5OOH+HO2 1.040E+010 0.940 15100.0 C5H92-1,5OOH<=>AC3H5OOH+C2H4O2H 2.410E+010 1.020 28200.0 C5H92-3,4OOH<=>C5H92-4OOH+HO2 4.066E+010 0.678 15034.0 C5H92-4OOH=>CH3CHO+C3H5-S+OH 1.050E+016 0.000 41600.0 C5H92-4OOH=>SC3H5CHO+CH3+OH 1.050E+016 0.000 41600.0 C5H92-3,5OOH<=>C5H92-5OOH+HO2 4.066E+010 0.678 15034.0 C5H92-5OOH=>CH2O+C4H71-3+OH 1.500E+016 0.000 42000.0 C5H92-4,5OOH=>HO2CH2CHO+C3H6+OH 1.180E+009 1.200 22700.0 C5H93-1,2OOH<=>C5H92-1OOH+HO2 4.543E+010 0.751 15100.0 C5H93-1,4OOH<=>C5H92-5OOH+HO2 4.543E+010 0.751 15100.0 C5H93-1,4OOH=>CH2O+C4H71-3OOH+OH 9.100E+008 1.400 25500.0 C5H93-1,5OOH=>CH2O+C4H71-4OOH+OH 1.820E+009 1.400 25500.0 C5H93-2,4OOH<=>C5H92-4OOH+HO2 9.086E+010 0.751 15100.0 !O2QOOH = CYCLIC ETHER + OH C5H91-2,3OOH<=>C5H9O1-2OOH-3+OH 1.160E+011 0.430 10700.0 C5H9O1-2OOH-3=>C2H5CHO+CH2CHO+OH 1.050E+016 0.000 41600.0 C5H91-2,3OOH<=>C5H9O1-3OOH-2+OH 2.030E+010 0.460 17700.0 C5H9O1-3OOH-2=>C2H5CHO+CH2CHO+OH 1.050E+016 0.000 41600.0 C5H9O1-3OOH-2=>CH2O+C3H6CHO-1+OH 1.050E+016 0.000 41600.0 C5H91-2,4OOH<=>C5H9O1-2OOH-4+OH 1.160E+011 0.430 10700.0 C5H9O1-2OOH-4=>CH3CHO+C3H5O+OH 1.050E+016 0.000 41600.0 C5H91-2,4OOH<=>C5H9O1-4OOH-2+OH 2.480E+009 0.350 11200.0 C5H9O1-4OOH-2=>CH2O+C3H6CHO-2+OH 1.050E+016 0.000 41600.0 C5H9O1-4OOH-2=>C3H6+OCH2CHO+OH 1.050E+016 0.000 41600.0 OCH2CHO<=>CH2O+HCO 2.900E+012 0.380 11080.0 C5H91-2,5OOH<=>C5H9O1-2OOH-5+OH 1.160E+011 0.430 10700.0 C5H9O1-2OOH-5<=>C5H9O1-2O-5+OH 4.151E+019 -1.310 45700.0 C5H9O1-2O-5=>CH2O+CH2CHO+C2H4 1.326E+021 -2.349 25084.0 C5H91-2,5OOH<=>C5H9O1-5OOH-2+OH 2.890E+007 0.760 11300.0 C5H9O1-5OOH-2=>CH2O+C3H6CHO-3+OH 1.050E+016 0.000 41600.0 C5H9O1-5OOH-2=>C2H4+CH2OCH2CHO+OH 1.050E+016 0.000 41600.0 CH2OCH2CHO<=>CH2O+CH2CHO 1.600E+013 0.000 25500.0 C5H91-3,4OOH<=>C5H9O1-3OOH-4+OH 2.030E+010 0.460 17700.0 C5H9O1-3OOH-4=>CH3CHO+CH2CH2CHO+OH 1.050E+016 0.000 41600.0 C5H91-3,4OOH<=>C5H9O1-4OOH-3+OH 2.480E+009 0.350 11200.0 C5H9O1-4OOH-3=>C2H4+C2H4OCHO+OH 1.050E+016 0.000 41600.0 C2H4OCHO<=>CH3CHO+HCO 2.900E+012 0.380 11080.0 C5H91-3,5OOH<=>C5H9O1-3OOH-5+OH 2.030E+010 0.460 17700.0 C5H9O1-3OOH-5=>CH2O+C4H7O1-4+OH 1.500E+016 0.000 42000.0 C4H7O1-4<=>CH2O+C3H5-A 1.326E+021 -2.349 25084.0 C5H91-3,5OOH<=>C5H9O1-5OOH-3+OH 2.890E+007 0.760 11300.0 C5H9O1-5OOH-3<=>CH2CH2OCH2CH2CHO+OH 1.050E+016 0.000 41600.0 CH2CH2OCH2CH2CHO=>CH2O+C2H4+CH2CHO 1.600E+013 0.000 25500.0 C5H91-4,5OOH<=>C5H9O1-4OOH-5+OH 2.480E+009 0.350 11200.0 C5H9O1-4OOH-5=>CH2O+C3H6CHO-3+OH 1.500E+016 0.000 42000.0 C5H91-4,5OOH<=>C5H9O1-5OOH-2+OH 2.890E+007 0.760 11300.0 C5H92-1,3OOH<=>C5H9O1-2OOH-3+OH 7.340E+009 0.930 10900.0 C5H92-1,3OOH<=>C5H9O2-3OOH-1+OH 1.408E+010 0.784 9591.0 C5H9O2-3OOH-1=>CH2O+C3H6CHO-1+OH 1.500E+016 0.000 42000.0 C5H92-1,4OOH<=>C5H9O1-2OOH-4+OH 7.340E+009 0.930 10900.0 C5H92-1,4OOH<=>C5H9O2-4OOH-1+OH 2.680E+009 0.700 15415.0 C5H9O2-4OOH-1=>CH2O+C3H6CHO-2+OH 1.500E+016 0.000 42000.0 C5H92-1,5OOH<=>C5H9O1-2OOH-5+OH 7.340E+009 0.930 10900.0 C5H92-1,5OOH<=>C5H9O1-4OOH-5+OH 4.820E+007 0.940 9000.0 C5H92-3,4OOH<=>C5H9O2-3OOH-4+OH 1.408E+010 0.784 9591.0 C5H92-3,4OOH<=>C5H9O2-4OOH-3+OH 2.680E+009 0.700 15415.0 C5H9O2-4OOH-3=>CH3CHO+CH3CHCHO+OH 1.050E+016 0.000 41600.0 C5H92-3,5OOH<=>C5H9O2-3OOH-5+OH 1.408E+010 0.784 9591.0 C5H9O2-3OOH-5=>CH2O+C4H7O+OH 1.500E+016 0.000 42000.0 C5H92-3,5OOH<=>C5H9O1-4OOH-3+OH 4.820E+007 0.940 9000.0 C5H92-4,5OOH<=>C5H9O2-4OOH-1+OH 2.680E+009 0.700 15415.0 C5H92-4,5OOH<=>C5H9O1-4OOH-2+OH 4.820E+007 0.940 9000.0 C5H93-1,2OOH<=>C5H9O1-3OOH-2+OH 8.450E+008 0.900 15300.0 C5H93-1,2OOH<=>C5H9O2-3OOH-1+OH 4.881E+009 0.900 9403.0 C5H93-1,4OOH<=>C5H9O1-3OOH-4+OH 8.450E+008 0.900 15300.0 C5H93-1,4OOH<=>C5H9O2-3OOH-5+OH 4.881E+009 0.900 9403.0 C5H93-1,5OOH<=>C5H9O1-3OOH-5+OH 8.450E+008 0.900 15300.0 C5H93-2,4OOH<=>C5H9O2-3OOH-4+OH 9.762E+009 0.900 9403.0 !CONCERTED ELIMINATIONS C5H10OOH1-2O2<=>C5H92-1OOH+HO2 5.140E+009 1.010 29362.0 C5H10OOH1-3O2<=>C5H92-1OOH+HO2 3.600E+010 0.730 29883.0 C5H10OOH1-3O2<=>C5H92-5OOH+HO2 3.600E+010 0.730 29883.0 C5H10OOH1-4O2<=>C5H91-5OOH+HO2 2.403E+009 1.130 30100.0 C5H10OOH1-4O2<=>C5H92-5OOH+HO2 5.140E+009 1.010 29362.0 C5H10OOH1-5O2<=>C5H91-5OOH+HO2 2.580E+007 1.580 28500.0 C5H10OOH2-3O2<=>C5H92-4OOH+HO2 3.600E+010 0.730 29883.0 C5H10OOH2-4O2<=>C5H92-4OOH+HO2 5.140E+009 1.010 29362.0 C5H10OOH2-4O2<=>C5H91-4OOH+HO2 2.403E+009 1.130 30100.0 C5H10OOH2-5O2<=>C5H91-4OOH+HO2 2.580E+007 1.580 28500.0 C5H10OOH3-1O2<=>C5H91-3OOH+HO2 2.580E+007 1.580 28500.0 C5H10OOH3-2O2<=>C5H91-3OOH+HO2 2.403E+009 1.130 30100.0 NC5KET12<=>CHOC4H8O+OH 1.050E+016 0.000 42600.0 CHOC4H8O<=>NC3H7CHO+HCO 2.900E+012 0.380 11080.0 NC5KET13<=>CHOCH2C3H6O+OH 1.050E+016 0.000 42600.0 CHOCH2C3H6O<=>C2H5CHO+CH2CHO 2.900E+012 0.380 11080.0 NC5KET14<=>CHOCH2CH2C2H4O+OH 1.050E+016 0.000 42600.0 CHOCH2CH2C2H4O<=>CH3CHO+CH2CH2CHO 2.900E+012 0.380 11080.0 NC5KET15<=>CHOCH2CH2CH2CH2O+OH 1.500E+016 0.000 43000.0 CHOCH2CH2CH2CH2O<=>CH2O+C3H6CHO-3 2.900E+012 0.380 11080.0 NC5KET21<=>C3H7COCH2O+OH 1.500E+016 0.000 43000.0 C3H7COCH2O<=>CH2O+NC3H7CO 2.900E+012 0.380 11080.0 NC5KET23<=>CH3COC3H6O+OH 1.050E+016 0.000 42600.0 CH3COC3H6O<=>C2H5CHO+CH3CO 2.900E+012 0.380 11080.0 NC5KET24<=>CH3COCH2C2H4O+OH 1.050E+016 0.000 42600.0 CH3COCH2C2H4O<=>CH3CHO+CH3COCH2 2.900E+012 0.380 11080.0 NC5KET25<=>CH3COCH2CH2CH2O+OH 1.500E+016 0.000 43000.0 CH3COCH2CH2CH2O<=>CH2O+CH2CH2COCH3 2.900E+012 0.380 11080.0 NC5KET31<=>C2H5COCH2CH2O+OH 1.500E+016 0.000 43000.0 C2H5COCH2CH2O<=>C2H5COCH2+CH2O 2.900E+012 0.380 11080.0 NC5KET32<=>C2H5COC2H4O+OH 1.050E+016 0.000 42600.0 C2H5COC2H4O<=>CH3CHO+C2H5CO 2.900E+012 0.380 11080.0 C5H10-1+OH<=>C5H10OH-1 4.750E+012 0.000 -782.0 C5H10-2+OH<=>C5H10OH-2 4.750E+012 0.000 -782.0 C5H10OH-1+O2<=>O2C5H10OH-1 2.000E+012 0.000 0.0 O2C5H10OH-1=>NC3H7CHO+CH2O+OH 2.500E+010 0.000 18860.0 C5H10OH-2+O2<=>O2C5H10OH-2 2.000E+012 0.000 0.0 O2C5H10OH-2=>C2H5CHO+CH3CHO+OH 2.500E+010 0.000 18860.0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! NC5 SUBMECHANISM END ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! IC5 SUBMECHANISM BEGIN ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !PRESSURE DEPENDENT UNIMOLECULAR DECOMPOSITION RATE CONSTANTS CALCULATED BY JB 7/10/2013 BASED ON LJ PARAMETERS FROM A. W. JASPER, J. A. MILLER. COMBUST. FLAME (2013) FOR N-PENTANE IC5H12 <=> IC3H7+C2H5 1.469E+026 -2.659 86860.0 PLOG / 1.000E-002 4.070E+095 -23.37 121614. / !FIT FROM: 1000-2000 K ERROR IN FIT: 4% PLOG / 1.000E-001 2.800E+090 -21.55 122339. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 1.000E+000 8.580E+079 -18.27 119001. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+000 3.960E+075 -16.97 117015. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+000 1.410E+069 -15.06 113723. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 1.000E+001 7.290E+063 -13.51 110811. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+001 2.460E+058 -11.91 107645. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+001 1.550E+051 -9.83 103292. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% IC5H12 <=> SC4H9+CH3 8.694E+023 -2.019 87290.0 PLOG / 1.000E-002 1.050E+093 -22.64 121641. / !FIT FROM: 1000-2000 K ERROR IN FIT: 4% PLOG / 1.000E-001 1.310E+088 -20.89 122563. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 1.000E+000 6.800E+077 -17.67 119420. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+000 3.550E+073 -16.39 117484. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+000 1.430E+067 -14.49 114248. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 1.000E+001 7.810E+061 -12.94 111365. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+001 2.700E+056 -11.35 108218. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+001 1.660E+049 -9.26 103871. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% IC5H12 <=> IC4H9+CH3 1.067E+021 -1.460 89070.0 PLOG / 1.000E-002 2.910E+088 -21.68 121666. / !FIT FROM: 1000-2000 K ERROR IN FIT: 4% PLOG / 1.000E-001 4.790E+084 -20.23 123421. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 1.000E+000 2.450E+075 -17.28 121108. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+000 2.210E+071 -16.05 119391. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+000 1.560E+065 -14.22 116397. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 1.000E+001 1.120E+060 -12.70 113651. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+001 4.350E+054 -11.12 110591. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+001 2.490E+047 -9.02 106282. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% IC5H12 <=> AC5H11+H 5.090E+017 -0.417 101180.0 PLOG / 1.000E-002 8.010E+067 -16.14 118712. / !FIT FROM: 1000-2000 K ERROR IN FIT: 7% PLOG / 1.000E-001 1.480E+072 -16.92 125626. / !FIT FROM: 1000-2000 K ERROR IN FIT: 5% PLOG / 1.000E+000 7.250E+070 -16.14 129319. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 2.000E+000 9.570E+068 -15.50 129394. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 5.000E+000 2.140E+065 -14.33 128592. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 1.000E+001 4.960E+061 -13.21 127269. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+001 2.300E+057 -11.91 125334. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+001 5.700E+050 -9.95 121933. / !FIT FROM: 1000-2000 K ERROR IN FIT: 1% IC5H12 <=> BC5H11+H 6.342E+018 -0.784 96250.0 PLOG / 1.000E-002 1.240E+077 -18.65 120361. / !FIT FROM: 1000-2000 K ERROR IN FIT: 6% PLOG / 1.000E-001 1.430E+078 -18.53 125424. / !FIT FROM: 1000-2000 K ERROR IN FIT: 4% PLOG / 1.000E+000 2.480E+073 -16.81 126657. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 2.000E+000 3.390E+070 -15.90 125951. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+000 4.900E+065 -14.41 124153. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 1.000E+001 1.950E+061 -13.09 122150. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+001 2.310E+056 -11.63 119644. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+001 2.030E+049 -9.56 115729. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% IC5H12 <=> CC5H11+H 1.739E+018 -0.685 97930.0 PLOG / 1.000E-002 7.610E+073 -17.85 119817. / !FIT FROM: 1000-2000 K ERROR IN FIT: 6% PLOG / 1.000E-001 1.220E+076 -18.05 125581. / !FIT FROM: 1000-2000 K ERROR IN FIT: 5% PLOG / 1.000E+000 3.070E+072 -16.65 127663. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 2.000E+000 8.790E+069 -15.82 127218. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+000 3.060E+065 -14.44 125747. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 1.000E+001 2.110E+061 -13.18 123961. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+001 3.770E+056 -11.76 121634. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+001 4.400E+049 -9.73 117871. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% IC5H12 <=> DC5H11+H 5.061E+017 -0.633 101180.0 PLOG / 1.000E-002 7.960E+067 -16.35 118712. / !FIT FROM: 1000-2000 K ERROR IN FIT: 7% PLOG / 1.000E-001 1.480E+072 -17.13 125626. / !FIT FROM: 1000-2000 K ERROR IN FIT: 5% PLOG / 1.000E+000 7.210E+070 -16.36 129319. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 2.000E+000 9.510E+068 -15.71 129394. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 5.000E+000 2.130E+065 -14.55 128592. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 1.000E+001 4.940E+061 -13.43 127269. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+001 2.290E+057 -12.12 125334. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+001 5.660E+050 -10.17 121933. / !FIT FROM: 1000-2000 K ERROR IN FIT: 1% IC5H12+H<=>AC5H11+H2 3.490E+05 2.690 6450.0 IC5H12+H<=>BC5H11+H2 6.020E+05 2.400 2583.0 IC5H12+H<=>CC5H11+H2 1.300E+06 2.400 4471.0 IC5H12+H<=>DC5H11+H2 1.745E+05 2.690 6450.0 IC5H12+O<=>AC5H11+OH 1.130E+14 0.000 7850.0 IC5H12+O<=>BC5H11+OH 3.968E+05 2.401 1150.0 IC5H12+O<=>CC5H11+OH 5.946E+05 2.439 2846.0 IC5H12+O<=>DC5H11+OH 1.046E+06 2.424 4766.0 !REF:R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 IC5H12+OH<=>AC5H11+H2O 3.348E+06 2.078 375.6 IC5H12+OH<=>BC5H11+H2O 4.844E+06 1.840 -999.6 IC5H12+OH<=>CC5H11+H2O 7.053E+09 0.935 504.7 IC5H12+OH<=>DC5H11+H2O 1.366E+07 1.813 868.4 IC5H12+CH3<=>AC5H11+CH4 9.040E-01 3.650 7154.0 IC5H12+CH3<=>BC5H11+CH4 6.010E-10 6.360 893.0 IC5H12+CH3<=>CC5H11+CH4 8.400E+04 2.133 7574.0 IC5H12+CH3<=>DC5H11+CH4 4.520E-01 3.650 7154.0 IC5H12+HO2<=>AC5H11+H2O2 4.080E+01 3.590 17160.0 IC5H12+HO2<=>BC5H11+H2O2 6.504E+02 3.010 12090.0 IC5H12+HO2<=>CC5H11+H2O2 6.320E+01 3.370 13720.0 IC5H12+HO2<=>DC5H11+H2O2 2.040E+01 3.590 17160.0 IC5H12+CH3O2<=>AC5H11+CH3O2H 1.386E+00 3.970 18280.0 IC5H12+CH3O2<=>BC5H11+CH3O2H 2.620E+02 3.120 11100.0 IC5H12+CH3O2<=>CC5H11+CH3O2H 1.019E+01 3.580 14810.0 IC5H12+CH3O2<=>DC5H11+CH3O2H 6.930E-01 3.970 18280.0 IC5H12+CH3O<=>AC5H11+CH3OH 3.000E+11 0.000 7000.0 IC5H12+CH3O<=>BC5H11+CH3OH 1.900E+10 0.000 2800.0 IC5H12+CH3O<=>CC5H11+CH3OH 1.100E+11 0.000 5000.0 IC5H12+CH3O<=>DC5H11+CH3OH 1.500E+11 0.000 7000.0 IC5H12+O2<=>AC5H11+HO2 4.200E+13 0.000 52800.0 IC5H12+O2<=>BC5H11+HO2 7.000E+12 0.000 48000.0 IC5H12+O2<=>CC5H11+HO2 1.400E+13 0.000 50160.0 IC5H12+O2<=>DC5H11+HO2 2.100E+13 0.000 52800.0 IC5H12+C2H5<=>AC5H11+C2H6 1.000E+11 0.000 13400.0 IC5H12+C2H5<=>BC5H11+C2H6 1.000E+11 0.000 7900.0 IC5H12+C2H5<=>CC5H11+C2H6 5.000E+10 0.000 10400.0 IC5H12+C2H5<=>DC5H11+C2H6 5.000E+10 0.000 13400.0 IC5H12+C2H3<=>AC5H11+C2H4 1.000E+12 0.000 18000.0 IC5H12+C2H3<=>BC5H11+C2H4 2.000E+11 0.000 14300.0 IC5H12+C2H3<=>CC5H11+C2H4 4.000E+11 0.000 16800.0 IC5H12+C2H3<=>DC5H11+C2H4 5.000E+11 0.000 18000.0 IC5H12+AC5H11<=>BC5H11+IC5H12 2.500E+10 0.000 7900.0 IC5H12+AC5H11<=>CC5H11+IC5H12 5.000E+10 0.000 10400.0 IC5H12+AC5H11<=>DC5H11+IC5H12 7.500E+10 0.000 12300.0 IC5H12+BC5H11<=>CC5H11+IC5H12 5.000E+10 0.000 10400.0 IC5H12+BC5H11<=>DC5H11+IC5H12 7.500E+10 0.000 12300.0 IC5H12+CC5H11<=>DC5H11+IC5H12 7.500E+10 0.000 12300.0 IC5H12+O2CHO<=>AC5H11+HO2CHO 1.680E+13 0.000 20440.0 IC5H12+O2CHO<=>BC5H11+HO2CHO 1.500E+04 2.500 12260.0 IC5H12+O2CHO<=>CC5H11+HO2CHO 5.600E+12 0.000 17690.0 IC5H12+O2CHO<=>DC5H11+HO2CHO 8.400E+12 0.000 20440.0 C3H6+C2H5<=>AC5H11 1.420E+03 2.670 6850.0 C4H8-1+CH3<=>AC5H11 1.890E+03 2.670 6850.0 AC5H10+H<=>AC5H11 6.250E+11 0.510 2620.0 AC5H11<=>DC5H11 3.000E+11 0.000 21100.0 IC4H8+CH3<=>BC5H11 4.400E+04 2.480 6130.0 AC5H10+H<=>BC5H11 1.060E+12 0.510 1230.0 BC5H10+H<=>BC5H11 6.250E+11 0.510 2620.0 C4H8-2+CH3<=>CC5H11 1.890E+03 2.670 6850.0 BC5H10+H<=>CC5H11 2.500E+11 0.510 2620.0 CC5H10+H<=>CC5H11 6.250E+11 0.510 2620.0 C2H4+IC3H7<=>DC5H11 8.800E+03 2.480 6130.0 CC5H10+H<=>DC5H11 2.500E+11 0.510 2620.0 AC5H11+O2<=>AC5H10+HO2 8.370E-001 3.590 11960.0 BC5H11+O2<=>AC5H10+HO2 5.350E-001 3.710 9322.0 BC5H11+O2<=>BC5H10+HO2 1.070E+000 3.710 9322.0 CC5H11+O2<=>BC5H10+HO2 1.070E+000 3.710 9322.0 CC5H11+O2<=>CC5H10+HO2 5.350E-001 3.710 9322.0 DC5H11+O2<=>CC5H10+HO2 8.370E-001 3.590 11960.0 AC5H11+HO2<=>AC5H11O+OH 9.000E+12 0.000 -1000.0 BC5H11+HO2<=>BC5H11O+OH 9.000E+12 0.000 -1000.0 CC5H11+HO2<=>CC5H11O+OH 9.000E+12 0.000 -1000.0 DC5H11+HO2<=>DC5H11O+OH 9.000E+12 0.000 -1000.0 AC5H11+CH3O2<=>AC5H11O+CH3O 9.000E+12 0.000 -1000.0 BC5H11+CH3O2<=>BC5H11O+CH3O 9.000E+12 0.000 -1000.0 CC5H11+CH3O2<=>CC5H11O+CH3O 9.000E+12 0.000 -1000.0 DC5H11+CH3O2<=>DC5H11O+CH3O 9.000E+12 0.000 -1000.0 AC5H10<=>IC4H7+CH3 1.900E+20 -1.582 75930.0 BC5H10<=>C4H72-2+CH3 1.217E+23 -1.926 101400.0 BC5H10<=>IC4H7+CH3 2.610E+19 -1.017 79020.0 CC5H10<=>C4H71-3+CH3 1.302E+21 -1.639 76140.0 BC5H10+OH<=>IC3H7+CH3CHO 2.000E+10 0.000 4000.0 CC5H10+OH<=>IC4H9+CH2O 2.000E+10 0.000 4000.0 BC5H10+H<=>AC5H9-C+H2 3.460E+05 2.500 2492.0 BC5H10+H<=>CC5H9-B+H2 1.730E+05 2.500 2492.0 BC5H10+OH<=>AC5H9-C+H2O 6.240E+06 2.000 -298.0 BC5H10+OH<=>CC5H9-B+H2O 3.120E+06 2.000 -298.0 BC5H10+CH3<=>AC5H9-C+CH4 4.420E+00 3.500 5675.0 BC5H10+CH3<=>CC5H9-B+CH4 2.210E+00 3.500 5675.0 BC5H10+HO2<=>AC5H9-C+H2O2 1.928E+04 2.600 13910.0 BC5H10+HO2<=>CC5H9-B+H2O2 9.639E+03 2.600 13910.0 BC5H10+CH3O2<=>AC5H9-C+CH3O2H 1.928E+04 2.600 13910.0 BC5H10+CH3O2<=>CC5H9-B+CH3O2H 9.639E+03 2.600 13910.0 BC5H10+CH3O<=>AC5H9-C+CH3OH 1.800E+02 2.950 11990.0 BC5H10+CH3O<=>CC5H9-B+CH3OH 9.000E+01 2.950 11990.0 CC5H10+H<=>CC5H9-A+H2 3.900E+06 2.400 4471.0 CC5H10+H<=>CC5H9-B+H2 2.650E+06 2.200 0.0 CC5H10+OH<=>CC5H9-A+H2O 1.400E+08 1.610 -35.0 CC5H10+OH<=>CC5H9-B+H2O 6.140E+02 3.200 -3500.0 CC5H10+CH3<=>CC5H9-A+CH4 4.530E+00 3.460 5481.0 CC5H10+CH3<=>CC5H9-B+CH4 4.613E+00 3.100 2330.0 CC5H10+HO2<=>CC5H9-A+H2O2 2.892E+04 2.600 13910.0 CC5H10+HO2<=>CC5H9-B+H2O2 1.810E+03 2.500 7154.0 CC5H10+CH3O2<=>CC5H9-A+CH3O2H 2.892E+04 2.600 13910.0 CC5H10+CH3O2<=>CC5H9-B+CH3O2H 1.810E+03 2.500 7154.0 CC5H10+CH3O<=>CC5H9-A+CH3OH 4.350E+11 0.000 4571.0 CC5H10+CH3O<=>CC5H9-B+CH3OH 1.000E+01 2.850 5231.0 AC5H9-A2+HO2<=>AC5H9O-A2+OH 9.640E+12 0.000 0.0 AC5H9-A2+CH3O2<=>AC5H9O-A2+CH3O 9.640E+12 0.000 0.0 AC5H9-A2+C2H5O2<=>AC5H9O-A2+C2H5O 9.640E+12 0.000 0.0 AC5H9-C+C2H5O2<=>AC5H9O-C+C2H5O 9.640E+12 0.000 0.0 AC5H9-D<=>AC5H9-A2 1.113E+12 0.000 31700.0 CC5H9-B+HO2<=>CC5H9O-B+OH 9.640E+12 0.000 0.0 CC5H9-B+CH3O2<=>CC5H9O-B+CH3O 9.640E+12 0.000 0.0 CC5H9-B+C2H5O2<=>CC5H9O-B+C2H5O 9.640E+12 0.000 0.0 AC5H9O-A2<=>C4H71-2+CH2O 9.210E+17 -1.430 30330.0 CC5H9O-B<=>CH3COCH3+C2H3 7.813E+13 -0.250 22330.0 AC5H11O2+IC5H12<=>AC5H11O2H+AC5H11 1.210E+13 0.000 20430.0 BC5H11O2+IC5H12<=>BC5H11O2H+AC5H11 1.210E+13 0.000 20430.0 CC5H11O2+IC5H12<=>CC5H11O2H+AC5H11 1.210E+13 0.000 20430.0 DC5H11O2+IC5H12<=>DC5H11O2H+AC5H11 1.210E+13 0.000 20430.0 AC5H11O2+IC5H12<=>AC5H11O2H+BC5H11 2.016E+12 0.000 16000.0 BC5H11O2+IC5H12<=>BC5H11O2H+BC5H11 2.016E+12 0.000 16000.0 CC5H11O2+IC5H12<=>CC5H11O2H+BC5H11 2.016E+12 0.000 16000.0 DC5H11O2+IC5H12<=>DC5H11O2H+BC5H11 2.016E+12 0.000 16000.0 AC5H11O2+IC5H12<=>AC5H11O2H+CC5H11 4.032E+12 0.000 17700.0 BC5H11O2+IC5H12<=>BC5H11O2H+CC5H11 4.032E+12 0.000 17700.0 CC5H11O2+IC5H12<=>CC5H11O2H+CC5H11 4.032E+12 0.000 17700.0 DC5H11O2+IC5H12<=>DC5H11O2H+CC5H11 4.032E+12 0.000 17700.0 AC5H11O2+IC5H12<=>AC5H11O2H+DC5H11 6.048E+12 0.000 20430.0 BC5H11O2+IC5H12<=>BC5H11O2H+DC5H11 6.048E+12 0.000 20430.0 CC5H11O2+IC5H12<=>CC5H11O2H+DC5H11 6.048E+12 0.000 20430.0 DC5H11O2+IC5H12<=>DC5H11O2H+DC5H11 6.048E+12 0.000 20430.0 AC5H11+AC5H11O2<=>AC5H11O+AC5H11O 9.000E+12 0.000 -1000.0 AC5H11+BC5H11O2<=>AC5H11O+BC5H11O 9.000E+12 0.000 -1000.0 AC5H11+CC5H11O2<=>AC5H11O+CC5H11O 9.000E+12 0.000 -1000.0 AC5H11+DC5H11O2<=>AC5H11O+DC5H11O 9.000E+12 0.000 -1000.0 BC5H11+AC5H11O2<=>BC5H11O+AC5H11O 9.000E+12 0.000 -1000.0 BC5H11+BC5H11O2<=>BC5H11O+BC5H11O 9.000E+12 0.000 -1000.0 BC5H11+CC5H11O2<=>BC5H11O+CC5H11O 9.000E+12 0.000 -1000.0 BC5H11+DC5H11O2<=>BC5H11O+DC5H11O 9.000E+12 0.000 -1000.0 CC5H11+AC5H11O2<=>CC5H11O+AC5H11O 9.000E+12 0.000 -1000.0 CC5H11+BC5H11O2<=>CC5H11O+BC5H11O 9.000E+12 0.000 -1000.0 CC5H11+CC5H11O2<=>CC5H11O+CC5H11O 9.000E+12 0.000 -1000.0 CC5H11+DC5H11O2<=>CC5H11O+DC5H11O 9.000E+12 0.000 -1000.0 DC5H11+AC5H11O2<=>DC5H11O+AC5H11O 9.000E+12 0.000 -1000.0 DC5H11+BC5H11O2<=>DC5H11O+BC5H11O 9.000E+12 0.000 -1000.0 DC5H11+CC5H11O2<=>DC5H11O+CC5H11O 9.000E+12 0.000 -1000.0 DC5H11+DC5H11O2<=>DC5H11O+DC5H11O 9.000E+12 0.000 -1000.0 AC5H11O2+HO2<=>AC5H11O2H+O2 1.750E+10 0.000 -3275.0 AC5H11O2+H2O2<=>AC5H11O2H+HO2 2.400E+12 0.000 10000.0 AC5H11O2+AC5H11O2=>O2+AC5H11O+AC5H11O 1.400E+16 -1.610 1860.0 AC5H11O2+BC5H11O2=>O2+AC5H11O+BC5H11O 1.400E+16 -1.610 1860.0 AC5H11O2+CC5H11O2=>O2+AC5H11O+CC5H11O 1.400E+16 -1.610 1860.0 AC5H11O2+DC5H11O2=>O2+AC5H11O+DC5H11O 1.400E+16 -1.610 1860.0 AC5H11O2+CH3O2=>AC5H11O+CH3O+O2 1.400E+16 -1.610 1860.0 BC5H11O2+HO2<=>BC5H11O2H+O2 1.750E+10 0.000 -3275.0 BC5H11O2+H2O2<=>BC5H11O2H+HO2 2.400E+12 0.000 10000.0 BC5H11O2+BC5H11O2=>O2+BC5H11O+BC5H11O 1.400E+16 -1.610 1860.0 BC5H11O2+CC5H11O2=>O2+BC5H11O+CC5H11O 1.400E+16 -1.610 1860.0 BC5H11O2+DC5H11O2=>O2+BC5H11O+DC5H11O 1.400E+16 -1.610 1860.0 BC5H11O2+CH3O2=>BC5H11O+CH3O+O2 1.400E+16 -1.610 1860.0 CC5H11O2+HO2<=>CC5H11O2H+O2 1.750E+10 0.000 -3275.0 CC5H11O2+H2O2<=>CC5H11O2H+HO2 2.400E+12 0.000 10000.0 CC5H11O2+CC5H11O2=>O2+CC5H11O+CC5H11O 1.400E+16 -1.610 1860.0 CC5H11O2+DC5H11O2=>O2+CC5H11O+DC5H11O 1.400E+16 -1.610 1860.0 CC5H11O2+CH3O2=>CC5H11O+CH3O+O2 1.400E+16 -1.610 1860.0 DC5H11O2+HO2<=>DC5H11O2H+O2 1.750E+10 0.000 -3275.0 DC5H11O2+H2O2<=>DC5H11O2H+HO2 2.400E+12 0.000 10000.0 DC5H11O2+DC5H11O2=>O2+DC5H11O+DC5H11O 1.400E+16 -1.610 1860.0 DC5H11O2+CH3O2=>DC5H11O+CH3O+O2 1.400E+16 -1.610 1860.0 AC5H11O2H<=>AC5H11O+OH 3.031E+20 -1.414 46072.1 BC5H11O2H<=>BC5H11O+OH 8.618E+20 -1.641 45155.6 CC5H11O2H<=>CC5H11O+OH 1.129E+21 -1.555 45777.4 DC5H11O2H<=>DC5H11O+OH 3.591E+20 -1.436 46103.7 CH2O+SC4H9<=>AC5H11O 5.000E+10 0.000 2330.0 C2H5+CH3COCH3<=>BC5H11O 8.330E+09 0.000 7240.0 CH3CHO+IC3H7<=>CC5H11O 1.665E+10 0.000 5230.0 CH2O+IC4H9<=>DC5H11O 5.000E+10 0.000 2330.0 !REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 AC5H11+O2<=>AC5H11O2 6.865E+016 -1.627 198.7 BC5H11+O2<=>BC5H11O2 9.756E+011 0.325 -417.3 CC5H11+O2<=>CC5H11O2 3.487E+014 -0.816 -536.5 DC5H11+O2<=>DC5H11O2 6.865E+016 -1.627 198.7 !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 AC5H11O2<=>AC5H10OOH-A 4.910E+07 1.300 21500.0 AC5H11O2<=>AC5H10OOH-B 2.309E+09 0.800 27100.0 AC5H11O2<=>AC5H10OOH-C 1.360E+07 1.300 18200.0 AC5H11O2<=>AC5H10OOH-D 1.233E+06 1.500 20000.0 BC5H11O2<=>BC5H10OOH-A 3.014E+09 1.200 33500.0 BC5H11O2<=>BC5H10OOH-C 6.513E+09 0.700 30100.0 BC5H11O2<=>BC5H10OOH-D 1.504E+08 1.100 21900.0 CC5H11O2<=>CC5H10OOH-A 2.877E+07 1.400 20800.0 CC5H11O2<=>CC5H10OOH-B 7.449E+09 0.600 27300.0 CC5H11O2<=>CC5H10OOH-D 1.458E+09 1.100 33500.0 DC5H11O2<=>DC5H10OOH-A 2.467E+06 1.500 20000.0 DC5H11O2<=>DC5H10OOH-B 1.231E+07 1.200 15400.0 DC5H11O2<=>DC5H10OOH-C 4.009E+08 1.100 30100.0 !REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2011, 115, 13425-13442 AC5H11O2<=>AC5H10+HO2 1.260E+08 1.320 28900.0 BC5H11O2<=>AC5H10+HO2 2.448E+10 0.890 29500.0 BC5H11O2<=>BC5H10+HO2 1.124E+11 0.580 29600.0 CC5H11O2<=>BC5H10+HO2 3.500E+10 0.710 30100.0 CC5H11O2<=>CC5H10+HO2 1.476E+09 1.210 29800.0 DC5H11O2<=>CC5H10+HO2 1.518E+07 1.660 28400.0 !REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 AC5H10OOH-A<=>A-AC5H10O+OH 4.100E+10 0.360 17200.0 AC5H10OOH-B<=>A-BC5H10O+OH 7.190E+09 0.880 9600.0 AC5H10OOH-C<=>A-CC5H10O+OH 1.701E+09 0.734 14983.0 AC5H10OOH-D<=>A-DC5H10O+OH 5.200E+08 0.670 10500.0 BC5H10OOH-A<=>A-BC5H10O+OH 1.050E+12 0.150 9600.0 BC5H10OOH-C<=>B-CC5H10O+OH 4.270E+10 0.520 8800.0 BC5H10OOH-D<=>B-DC5H10O+OH 1.030E+10 0.550 16200.0 CC5H10OOH-A<=>A-CC5H10O+OH 3.792E+07 1.517 16033.0 CC5H10OOH-B<=>B-CC5H10O+OH 5.360E+10 0.540 8900.0 CC5H10OOH-D<=>C-DC5H10O+OH 1.530E+10 0.640 10500.0 DC5H10OOH-A<=>A-DC5H10O+OH 5.200E+08 0.670 10500.0 DC5H10OOH-B<=>B-DC5H10O+OH 2.850E+08 0.920 13400.0 DC5H10OOH-C<=>C-DC5H10O+OH 1.120E+10 0.820 10900.0 !REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 AC5H10OOH-B<=>AC5H10+HO2 8.380E+09 0.920 14500.0 BC5H10OOH-A<=>AC5H10+HO2 3.890E+13 -0.150 15500.0 BC5H10OOH-C<=>BC5H10+HO2 3.010E+11 0.350 15200.0 CC5H10OOH-B<=>BC5H10+HO2 9.790E+12 0.040 15400.0 CC5H10OOH-D<=>CC5H10+HO2 6.830E+09 0.920 15100.0 DC5H10OOH-C<=>CC5H10+HO2 6.240E+10 0.720 15000.0 !REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 AC5H10OOH-C=>OH+CH2O+C4H8-2 1.960E+09 1.200 23400.0 AC5H10OOH-A=>OH+CH2O+C4H8-1 8.283E+13 -0.170 30090.0 !NOT VILLANO RATES BC5H10OOH-D=>OH+CH3COCH3+C2H4 1.182E+20 -2.060 24210.0 !NOT VILLANO RATES CC5H10OOH-A=>OH+CH3CHO+C3H6 3.530E+09 1.200 21900.0 DC5H10OOH-B=>OH+CH2O+IC4H8 6.270E+08 1.400 23600.0 !REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 AC5H10OOH-A+O2<=>AC5H10OOH-AO2 3.089E+16 -1.627 198.7 AC5H10OOH-B+O2<=>AC5H10OOH-BO2 4.390E+11 0.325 -417.3 AC5H10OOH-C+O2<=>AC5H10OOH-CO2 1.569E+14 -0.816 -536.5 AC5H10OOH-D+O2<=>AC5H10OOH-DO2 3.089E+16 -1.627 198.7 BC5H10OOH-A+O2<=>BC5H10OOH-AO2 3.089E+16 -1.627 198.7 BC5H10OOH-C+O2<=>BC5H10OOH-CO2 1.569E+14 -0.816 -536.5 BC5H10OOH-D+O2<=>BC5H10OOH-DO2 3.089E+16 -1.627 198.7 CC5H10OOH-A+O2<=>CC5H10OOH-AO2 3.089E+16 -1.627 198.7 CC5H10OOH-B+O2<=>CC5H10OOH-BO2 4.390E+11 0.325 -417.3 CC5H10OOH-D+O2<=>CC5H10OOH-DO2 3.089E+16 -1.627 198.7 DC5H10OOH-A+O2<=>DC5H10OOH-AO2 3.089E+16 -1.627 198.7 DC5H10OOH-B+O2<=>DC5H10OOH-BO2 4.390E+11 0.325 -417.3 DC5H10OOH-C+O2<=>DC5H10OOH-CO2 1.569E+14 -0.816 -536.5 !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 AC5H10OOH-AO2<=>IC5KETAA+OH 5.188E+04 1.900 18800.0 AC5H10OOH-AO2<=>C5H9B-A,AOOH 2.309E+09 0.800 27100.0 AC5H10OOH-AO2<=>C5H9C-A,AOOH 1.360E+07 1.300 18200.0 AC5H10OOH-AO2<=>C5H9D-A,AOOH 1.233E+06 1.500 20000.0 AC5H10OOH-BO2<=>IC5KETAB+OH 2.441E+07 1.600 27900.0 AC5H10OOH-BO2<=>C5H9A-A,BOOH 3.014E+09 1.200 33500.0 AC5H10OOH-BO2<=>C5H9C-A,BOOH 6.513E+09 0.700 30100.0 AC5H10OOH-BO2<=>C5H9D-A,BOOH 1.504E+08 1.100 21900.0 AC5H10OOH-CO2<=>IC5KETAC+OH 1.098E+04 2.400 19900.0 AC5H10OOH-CO2<=>C5H9A-A,COOH 2.877E+07 1.400 20800.0 AC5H10OOH-CO2<=>C5H9B-A,COOH 7.449E+09 0.600 27300.0 AC5H10OOH-CO2<=>C5H9D-A,COOH 1.458E+09 1.100 33500.0 AC5H10OOH-DO2<=>IC5KETAD+OH 4.766E+03 1.700 16600.0 AC5H10OOH-DO2<=>C5H9A-A,DOOH 2.467E+06 1.500 20000.0 AC5H10OOH-DO2<=>C5H9B-A,DOOH 1.231E+07 1.200 15400.0 AC5H10OOH-DO2<=>C5H9C-A,DOOH 4.009E+08 1.100 30100.0 BC5H10OOH-AO2<=>C5H9A-A,BOOH 4.910E+07 1.300 21500.0 BC5H10OOH-AO2<=>C5H9C-A,BOOH 1.360E+07 1.300 18200.0 BC5H10OOH-AO2<=>C5H9D-A,BOOH 1.233E+06 1.500 20000.0 BC5H10OOH-CO2<=>C5H9A-B,COOH 2.877E+07 1.400 20800.0 BC5H10OOH-CO2<=>C5H9D-B,COOH 1.458E+09 1.100 33500.0 BC5H10OOH-DO2<=>C5H9A-B,DOOH 2.467E+06 1.500 20000.0 BC5H10OOH-DO2<=>C5H9C-B,DOOH 4.009E+08 1.100 30100.0 CC5H10OOH-AO2<=>IC5KETCA+OH 5.786E+01 2.900 17000.0 CC5H10OOH-AO2<=>C5H9A-A,COOH 4.910E+07 1.300 21500.0 CC5H10OOH-AO2<=>C5H9B-A,COOH 2.309E+09 0.800 27100.0 CC5H10OOH-AO2<=>C5H9D-A,COOH 1.233E+06 1.500 20000.0 CC5H10OOH-BO2<=>IC5KETCB+OH 1.747E+08 1.700 26000.0 CC5H10OOH-BO2<=>C5H9A-B,COOH 3.014E+09 1.200 33500.0 CC5H10OOH-BO2<=>C5H9D-B,COOH 1.504E+08 1.100 21900.0 CC5H10OOH-DO2<=>IC5KETCD+OH 2.763E+08 1.200 25700.0 CC5H10OOH-DO2<=>C5H9A-C,DOOH 2.467E+06 1.500 20000.0 CC5H10OOH-DO2<=>C5H9B-C,DOOH 1.231E+07 1.200 15400.0 DC5H10OOH-AO2<=>IC5KETDA+OH 4.766E+03 1.700 16600.0 DC5H10OOH-AO2<=>C5H9A-A,DOOH 4.910E+07 1.300 21500.0 DC5H10OOH-AO2<=>C5H9B-A,DOOH 2.309E+09 0.800 27100.0 DC5H10OOH-AO2<=>C5H9C-A,DOOH 1.360E+07 1.300 18200.0 DC5H10OOH-BO2<=>IC5KETDB+OH 1.098E+04 2.400 19900.0 DC5H10OOH-BO2<=>C5H9A-B,DOOH 3.014E+09 1.200 33500.0 DC5H10OOH-BO2<=>C5H9C-B,DOOH 6.513E+09 0.700 30100.0 DC5H10OOH-CO2<=>IC5KETDC+OH 2.441E+07 1.600 27900.0 DC5H10OOH-CO2<=>C5H9A-C,DOOH 2.877E+07 1.400 20800.0 DC5H10OOH-CO2<=>C5H9B-C,DOOH 7.449E+09 0.600 27300.0 C5H9A-A,BOOH<=>C5H9A-AOOH+HO2 3.890E+13 -0.150 15500.0 C5H9A-AOOH=>CH2O+C4H71-2+OH 1.500E+16 0.000 43000.0 C5H9A-A,COOH=>AC4H7OOH+CH2O+OH 1.978E+08 1.521 21890.0 C5H9A-A,DOOH<=>AC3H5OOH+C2H4O2H 1.978E+08 1.521 21890.0 C5H9A-B,COOH<=>C5H9A-COOH+HO2 3.890E+13 -0.150 15500.0 C5H9A-COOH=>CH3CHO+C3H5-T+OH 1.050E+16 0.000 42600.0 C5H9A-B,DOOH<=>C5H9A-DOOH+HO2 3.890E+13 -0.150 15500.0 C5H9A-DOOH=>CH2O+IC4H7+OH 1.500E+16 0.000 43000.0 C5H9A-C,DOOH=>C3H6+HO2CH2CHO+OH 3.530E+09 1.200 21900.0 C5H9B-A,AOOH<=>C5H9A-AOOH+HO2 1.676E+10 0.920 14500.0 C5H9B-A,COOH<=>C5H9A-COOH+HO2 8.380E+09 0.920 14500.0 C5H9B-A,COOH<=>C5H9B-AOOH+HO2 9.790E+12 0.040 15400.0 C5H9B-AOOH=>CH2O+C4H72-2+OH 1.500E+16 0.000 43000.0 C5H9B-A,DOOH<=>C5H9A-DOOH+HO2 8.380E+09 0.920 14500.0 C5H9B-C,DOOH<=>C5H9B-DOOH+HO2 9.790E+12 0.040 15400.0 C5H9B-DOOH=>CH2O+IC4H7+OH 1.500E+16 0.000 43000.0 C5H9C-A,AOOH=>C4H72-1OOH+CH2O+OH 1.960E+09 1.200 23400.0 C5H9C-A,BOOH<=>C5H9B-AOOH+HO2 3.010E+11 0.350 15200.0 C5H9C-A,DOOH<=>C5H9C-AOOH+HO2 6.240E+10 0.720 15000.0 C5H9C-AOOH=>CH2O+C4H71-3+OH 1.500E+16 0.000 43000.0 C5H9C-B,DOOH<=>C5H9B-DOOH+HO2 3.010E+11 0.350 15200.0 C5H9C-B,DOOH<=>C5H9C-BOOH+HO2 6.240E+10 0.720 15000.0 C5H9C-BOOH=>CH3COCH3+C2H3+OH 6.000E+15 0.000 42200.0 C5H9D-A,AOOH=>AC3H5OOH+C2H4+HO2 1.978E+08 1.521 21890.0 C5H9D-A,BOOH=>SC3H5OOH+C2H4+HO2 1.960E+09 1.200 23400.0 SC3H5OOH=>CH2CO+CH3+OH 1.050E+16 0.000 42600.0 C5H9D-A,COOH<=>C5H9C-AOOH+HO2 6.830E+09 0.920 15100.0 C5H9D-B,COOH<=>C5H9C-BOOH+HO2 6.830E+09 0.920 15100.0 !O2QOOH = CYCLIC ETHER +OH C5H9A-A,BOOH<=>C5H9OA-AOOH-B+OH 4.100E+10 0.360 17200.0 C5H9OA-AOOH-B=>CH2O+C2H5COCH2+OH 6.000E+15 0.000 42200.0 C5H9A-A,BOOH<=>C5H9OA-BOOH-A+OH 1.050E+12 0.150 9600.0 C5H9OA-BOOH-A=>CH2O+C2H5COCH2+OH 1.500E+16 0.000 43000.0 C5H9A-A,COOH<=>C5H9OA-AOOH-C+OH 4.100E+10 0.360 17200.0 C5H9OA-AOOH-C=>CH3CHO+C3H5O+OH 1.050E+16 0.000 42600.0 C5H9A-A,COOH<=>C5H9OA-COOH-A+OH 3.792E+07 1.517 16033.0 C5H9OA-COOH-A=>CH2O+C4H7O+OH 1.500E+16 0.000 43000.0 C5H9A-A,DOOH<=>C5H9OA-AOOH-D+OH 4.100E+10 0.360 17200.0 C5H9OA-AOOH-D=>CH2O+AC3H5OCH2+OH 1.500E+16 0.000 43000.0 AC3H5OCH2<=>CH2O+C3H5-A 1.000E+14 0.000 25000.0 C5H9A-A,DOOH<=>C5H9OA-DOOH-A+OH 5.200E+08 0.670 10500.0 C5H9OA-DOOH-A=>CH2O+C4H7O1-4+OH 1.500E+16 0.000 43000.0 C5H9A-B,COOH<=>C5H9OA-BOOH-C+OH 1.050E+12 0.150 9600.0 C5H9OA-BOOH-C=>CH3CHO+CH3COCH2+OH 1.050E+16 0.000 42600.0 C5H9A-B,COOH<=>C5H9OA-COOH-B+OH 3.792E+07 1.517 16033.0 C5H9OA-COOH-B=>CH3CHO+CH3COCH2+OH 6.000E+15 0.000 42200.0 C5H9A-B,DOOH<=>C5H9OA-BOOH-D+OH 1.050E+12 0.150 9600.0 C5H9OA-BOOH-D=>CH2O+IC4H7O+OH 1.500E+16 0.000 43000.0 C5H9A-B,DOOH<=>C5H9OA-DOOH-B+OH 5.200E+08 0.670 10500.0 C5H9OA-DOOH-B<=>CH3COCH2OCH2CH2+OH 6.000E+15 0.000 42200.0 CH3COCH2OCH2CH2=>CH2O+C2H4+CH3CO 1.600E+13 0.000 25500.0 C5H9A-C,DOOH<=>C5H9OA-COOH-D+OH 3.792E+07 1.517 16033.0 C5H9OA-COOH-D=>CH2O+IC3H6CHO+OH 1.500E+16 0.000 43000.0 C5H9A-C,DOOH<=>C5H9OA-DOOH-C+OH 5.200E+08 0.670 10500.0 C5H9OA-DOOH-C=>CH2O+IC3H6CHO+OH 1.050E+16 0.000 42600.0 C5H9B-A,AOOH<=>C5H9OA-BOOH-A+OH 7.190E+09 0.880 9600.0 C5H9B-A,COOH<=>C5H9OA-BOOH-C+OH 7.190E+09 0.880 9600.0 C5H9B-A,COOH<=>C5H9OB-COOH-A+OH 5.360E+10 0.540 8900.0 C5H9OB-COOH-A=>CH2O+CH3CHCOCH3+OH 1.500E+16 0.000 43000.0 C5H9B-A,DOOH<=>C5H9OA-BOOH-D+OH 7.190E+09 0.880 9600.0 C5H9B-A,DOOH<=>C5H9OB-DOOH-A+OH 2.850E+08 0.920 13400.0 C5H9OB-DOOH-A=>CH2O+CH2CH2COCH3+OH 1.500E+16 0.000 43000.0 C5H9B-C,DOOH<=>C5H9OB-COOH-D+OH 5.360E+10 0.540 8900.0 C5H9OB-COOH-D=>CH2O+TC3H6CHO+OH 1.500E+16 0.000 43000.0 C5H9B-C,DOOH<=>C5H9OB-DOOH-C+OH 2.850E+08 0.920 13400.0 C5H9OB-DOOH-C=>CH3COCH3+CH2CHO+OH 1.050E+16 0.000 42600.0 C5H9C-A,AOOH<=>C5H9OA-COOH-A+OH 1.701E+09 0.734 14983.0 C5H9C-A,BOOH<=>C5H9OA-COOH-B+OH 1.701E+09 0.734 14983.0 C5H9C-A,BOOH<=>C5H9OB-COOH-A+OH 4.270E+10 0.520 8800.0 C5H9C-A,DOOH<=>C5H9OA-COOH-D+OH 1.701E+09 0.734 14983.0 C5H9C-A,DOOH<=>C5H9OC-DOOH-A+OH 1.120E+10 0.820 10900.0 C5H9OC-DOOH-A=>CH2O+C4H7O2-1+OH 1.500E+16 0.000 43000.0 C4H7O2-1<=>CH2O+C3H5-S 7.940E+14 0.000 19000.0 C5H9C-B,DOOH<=>C5H9OB-COOH-D+OH 4.270E+10 0.520 8800.0 C5H9C-B,DOOH<=>C5H9OC-DOOH-B+OH 1.120E+10 0.820 10900.0 C5H9OC-DOOH-B=>CH3COCH3+CH2CHO+OH 6.000E+15 0.000 42200.0 C5H9D-A,AOOH<=>C5H9OA-DOOH-A+OH 5.200E+08 0.670 10500.0 C5H9D-A,BOOH<=>C5H9OA-DOOH-B+OH 5.200E+08 0.670 10500.0 C5H9D-A,BOOH<=>C5H9OB-DOOH-A+OH 1.030E+10 0.550 16200.0 C5H9D-A,COOH<=>C5H9OA-DOOH-C+OH 5.200E+08 0.670 10500.0 C5H9D-A,COOH<=>C5H9OC-DOOH-A+OH 1.530E+10 0.640 10500.0 C5H9D-B,COOH<=>C5H9OB-DOOH-C+OH 1.030E+10 0.550 16200.0 C5H9D-B,COOH<=>C5H9OC-DOOH-B+OH 1.530E+10 0.640 10500.0 !CONCERTED ELIMINATIONS AC5H10OOH-AO2<=>C5H9A-AOOH+HO2 1.260E+08 1.320 28900.0 AC5H10OOH-BO2<=>C5H9A-AOOH+HO2 2.448E+10 0.890 29500.0 AC5H10OOH-BO2<=>C5H9B-AOOH+HO2 1.124E+11 0.580 29600.0 AC5H10OOH-CO2<=>C5H9B-AOOH+HO2 3.500E+10 0.710 30100.0 AC5H10OOH-CO2<=>C5H9C-AOOH+HO2 1.476E+09 1.210 29800.0 AC5H10OOH-DO2<=>C5H9C-AOOH+HO2 1.518E+07 1.660 28400.0 BC5H10OOH-CO2<=>C5H9C-BOOH+HO2 1.476E+09 1.210 29800.0 BC5H10OOH-DO2<=>C5H9C-BOOH+HO2 1.518E+07 1.660 28400.0 CC5H10OOH-AO2<=>C5H9A-COOH+HO2 1.260E+08 1.320 28900.0 CC5H10OOH-BO2<=>C5H9A-COOH+HO2 2.448E+10 0.890 29500.0 DC5H10OOH-AO2<=>C5H9A-DOOH+HO2 1.260E+08 1.320 28900.0 DC5H10OOH-BO2<=>C5H9A-DOOH+HO2 2.448E+10 0.890 29500.0 DC5H10OOH-BO2<=>C5H9B-DOOH+HO2 1.124E+11 0.580 29600.0 DC5H10OOH-CO2<=>C5H9B-DOOH+HO2 3.500E+10 0.710 30100.0 IC5KETAA<=>C2H5CH(CH2O)CHO+OH 1.500E+16 0.000 42000.0 C2H5CH(CH2O)CHO<=>CH2O+C3H6CHO-1 2.900E+12 0.380 11080.0 IC5KETAB<=>C3H5O(CH3)CHO+OH 6.000E+15 0.000 41200.0 C3H5O(CH3)CHO<=>C2H5COCH3+HCO 2.900E+12 0.380 11080.0 IC5KETAC<=>C2H4OCH(CH3)CHO+OH 1.050E+16 0.000 41600.0 C2H4OCH(CH3)CHO<=>CH3CHO+CH3CHCHO 2.900E+12 0.380 11080.0 IC5KETAD<=>CH2OC3H6CHO+OH 1.500E+16 0.000 42000.0 CH2OC3H6CHO<=>CH2O+IC3H6CHO 2.900E+12 0.380 11080.0 IC5KETCA<=>CH3COCH(CH3)CH2O+OH 1.500E+16 0.000 42000.0 CH3COCH(CH3)CH2O<=>CH2O+CH3CHCOCH3 2.900E+12 0.380 11080.0 IC5KETCB<=>CH3CO(CH3)C2H3O+OH 6.000E+15 0.000 41200.0 CH3CO(CH3)C2H3O<=>CH3COCH3+CH3CO 2.900E+12 0.380 11080.0 IC5KETCD<=>CH2OCOCH(CH3)CH3+OH 1.500E+16 0.000 42000.0 CH2OCOCH(CH3)CH3<=>CH2O+IC3H7CO 2.900E+12 0.380 11080.0 IC5KETDA<=>CHOC3H6CH2O+OH 1.500E+16 0.000 42000.0 CHOC3H6CH2O<=>CH2O+C3H6CHO-2 2.900E+12 0.380 11080.0 IC5KETDB<=>CHOCH2(CH3)C2H3O+OH 6.000E+15 0.000 41200.0 CHOCH2(CH3)C2H3O<=>CH3COCH3+CH2CHO 2.900E+12 0.380 11080.0 IC5KETDC<=>CHOCHOCH(CH3)CH3+OH 1.050E+16 0.000 41600.0 CHOCHOCH(CH3)CH3<=>IC3H7CHO+HCO 2.900E+12 0.380 11080.0 A-AC5H10O+OH=>CH2O+C4H71-2+H2O 2.500E+12 0.000 0.0 A-BC5H10O+OH=>IC3H5CHO+CH3+H2O 2.500E+12 0.000 0.0 A-CC5H10O+OH=>C3H6+CH3CO+H2O 2.500E+12 0.000 0.0 A-DC5H10O+OH=>C3H6+CH2CHO+H2O 2.500E+12 0.000 0.0 B-CC5H10O+OH=>IC3H5COCH3+H+H2O 2.500E+12 0.000 0.0 B-DC5H10O+OH=>IC4H8+HCO+H2O 2.500E+12 0.000 0.0 C-DC5H10O+OH=>CH2CO+IC3H7+H2O 2.500E+12 0.000 0.0 A-AC5H10O+OH=>C2H3CHO+C2H5+H2O 2.500E+12 0.000 0.0 A-BC5H10O+OH=>CH2O+C4H72-2+H2O 2.500E+12 0.000 0.0 A-CC5H10O+OH=>C3H5-T+CH3CHO+H2O 2.500E+12 0.000 0.0 A-DC5H10O+OH=>CH3CHCHO+C2H4+H2O 2.500E+12 0.000 0.0 B-CC5H10O+OH=>IC3H5CHO+CH3+H2O 2.500E+12 0.000 0.0 B-DC5H10O+OH=>CH3COCH3+C2H3+H2O 2.500E+12 0.000 0.0 C-DC5H10O+OH=>SC3H5CHO+CH3+H2O 2.500E+12 0.000 0.0 A-AC5H10O+HO2=>CH2O+C4H71-2+H2O2 5.000E+12 0.000 17700.0 A-BC5H10O+HO2=>IC3H5CHO+CH3+H2O2 5.000E+12 0.000 17700.0 A-CC5H10O+HO2=>C3H6+CH3CO+H2O2 5.000E+12 0.000 17700.0 A-DC5H10O+HO2=>C3H6+CH2CHO+H2O2 5.000E+12 0.000 17700.0 B-CC5H10O+HO2=>IC3H5COCH3+H+H2O2 5.000E+12 0.000 17700.0 B-DC5H10O+HO2=>IC4H8+HCO+H2O2 5.000E+12 0.000 17700.0 C-DC5H10O+HO2=>CH2CO+IC3H7+H2O2 5.000E+12 0.000 17700.0 A-AC5H10O+HO2=>C2H3CHO+C2H5+H2O2 5.000E+12 0.000 17700.0 A-BC5H10O+HO2=>CH2O+C4H72-2+H2O2 5.000E+12 0.000 17700.0 A-CC5H10O+HO2=>C3H5-T+CH3CHO+H2O2 5.000E+12 0.000 17700.0 A-DC5H10O+HO2=>CH3CHCHO+C2H4+H2O2 5.000E+12 0.000 17700.0 B-CC5H10O+HO2=>IC3H5CHO+CH3+H2O2 5.000E+12 0.000 17700.0 B-DC5H10O+HO2=>CH3COCH3+C2H3+H2O2 5.000E+12 0.000 17700.0 C-DC5H10O+HO2=>SC3H5CHO+CH3+H2O2 5.000E+12 0.000 17700.0 AC5H10+OH<=>AC5H10OH 1.000E+12 0.000 -1042.0 AC5H10OH+O2<=>AO2C5H10OH 2.000E+12 0.000 0.0 AO2C5H10OH=>C2H5COCH3+CH2O+OH 2.500E+10 0.000 18860.0 BC5H10+OH<=>BC5H10OH 1.000E+12 0.000 -1042.0 BC5H10OH+O2<=>BO2C5H10OH 2.000E+12 0.000 0.0 BO2C5H10OH=>CH3COCH3+CH3CHO+OH 2.500E+10 0.000 18860.0 CC5H10+OH<=>CC5H10OH 1.000E+12 0.000 -1042.0 CC5H10OH+O2<=>CO2C5H10OH 2.000E+12 0.000 0.0 CO2C5H10OH=>IC3H7CHO+CH2O+OH 2.500E+10 0.000 18860.0 CH3CHCHO+H2<=>C2H5CHO+H 2.160E+05 2.380 18990.0 IC3H5COCH3<=>IC3H5CO+CH3 1.903E+22 -1.752 83625.5 IC3H5COCH3<=>C3H5-T+CH3CO 6.070E+24 -2.210 96960.0 IC3H5COCH3+OH<=>IC3H5COCH2+H2O 5.100E+11 0.000 1192.0 IC3H5COCH3+O<=>IC3H5COCH2+OH 5.000E+12 0.000 5962.0 IC3H5COCH3+H<=>IC3H5COCH2+H2 9.300E+12 0.000 6357.0 IC3H5COCH3+CH3<=>IC3H5COCH2+CH4 1.620E+11 0.000 9630.0 IC3H5COCH3+HO2<=>IC3H5COCH2+H2O2 8.500E+12 0.000 20460.0 IC3H5COCH3+O2<=>IC3H5COCH2+HO2 6.000E+13 0.000 46000.0 IC3H5COCH2<=>C3H5-T+CH2CO 5.972E+14 0.188 51272.0 IC3H5COCH3+OH<=>AC3H4COCH3+H2O 3.120E+06 2.000 -298.0 IC3H5COCH3+O<=>AC3H4COCH3+OH 6.030E+10 0.700 7633.0 IC3H5COCH3+H<=>AC3H4COCH3+H2 1.730E+05 2.500 2492.0 IC3H5COCH3+CH3<=>AC3H4COCH3+CH4 2.210E+00 3.500 5675.0 IC3H5COCH3+HO2<=>AC3H4COCH3+H2O2 9.640E+03 2.600 13910.0 IC3H5COCH3+O2<=>AC3H4COCH3+HO2 6.030E+13 0.000 47590.0 AC3H4COCH3<=>C3H4-A+CH3CO 1.400E+13 0.000 60000.0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! IC5 SUBMECHANISM END ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! NEOC5 SUBMECHANISM BEGIN ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !PRESSURE DEPENDENT UNIMOLECULAR DECOMPOSITION RATE CONSTANTS CALCULATED BY JB 7/10/2013 BASED ON LJ PARAMETERS FROM A. W. JASPER, J. A. MILLER. COMBUST. FLAME (2013) FOR N-PENTANE NEOC5H12 <=> TC4H9+CH3 1.0 1.0 1.0 PLOG / 1.000E-002 2.570E+105 -26.53 123826. / !FIT FROM: 800-2000 K ERROR IN FIT: 7% PLOG / 1.000E-001 1.600E+101 -24.97 124575. / !FIT FROM: 800-2000 K ERROR IN FIT: 5% PLOG / 3.000E-001 8.940E+097 -23.87 124190. / !FIT FROM: 800-2000 K ERROR IN FIT: 5% PLOG / 1.000E+000 2.360E+093 -22.40 123102. / !FIT FROM: 800-2000 K ERROR IN FIT: 4% PLOG / 2.000E+000 1.790E+090 -21.41 122140. / !FIT FROM: 800-2000 K ERROR IN FIT: 4% PLOG / 5.000E+000 4.000E+085 -19.97 120475. / !FIT FROM: 800-2000 K ERROR IN FIT: 5% PLOG / 1.000E+001 4.990E+081 -18.77 118913. / !FIT FROM: 800-2000 K ERROR IN FIT: 5% PLOG / 2.000E+001 3.100E+077 -17.49 117095. / !FIT FROM: 800-2000 K ERROR IN FIT: 6% PLOG / 5.000E+001 3.550E+071 -15.71 114337. / !FIT FROM: 800-2000 K ERROR IN FIT: 7% PLOG / 1.000E+002 7.570E+066 -14.32 112041. / !FIT FROM: 800-2000 K ERROR IN FIT: 8% NEOC5H12 <=> NEOC5H11+H 1.0 1.0 1.0 PLOG / 1.000E-002 1.020E+082 -20.61 123687. / !FIT FROM: 800-2000 K ERROR IN FIT: 11% PLOG / 1.000E-001 8.020E+083 -20.76 127660. / !FIT FROM: 800-2000 K ERROR IN FIT: 9% PLOG / 3.000E-001 2.930E+083 -20.44 128998. / !FIT FROM: 800-2000 K ERROR IN FIT: 8% PLOG / 1.000E+000 7.740E+081 -19.79 129931. / !FIT FROM: 800-2000 K ERROR IN FIT: 6% PLOG / 2.000E+000 2.900E+080 -19.26 130191. / !FIT FROM: 800-2000 K ERROR IN FIT: 5% PLOG / 5.000E+000 9.040E+077 -18.40 130162. / !FIT FROM: 800-2000 K ERROR IN FIT: 5% PLOG / 1.000E+001 3.440E+075 -17.60 129792. / !FIT FROM: 800-2000 K ERROR IN FIT: 4% PLOG / 2.000E+001 4.170E+072 -16.67 129063. / !FIT FROM: 800-2000 K ERROR IN FIT: 4% PLOG / 5.000E+001 9.620E+067 -15.22 127494. / !FIT FROM: 800-2000 K ERROR IN FIT: 5% PLOG / 1.000E+002 8.760E+063 -13.99 125858. / !FIT FROM: 800-2000 K ERROR IN FIT: 6% NEOC5H12+H<=>NEOC5H11+H2 6.980E+05 2.690 6450.0 NEOC5H12+O<=>NEOC5H11+OH 2.260E+14 0.000 7850.0 !REF:R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 NEOC5H12+OH<=>NEOC5H11+H2O 6.567E+07 1.763 743.2 NEOC5H12+CH3<=>NEOC5H11+CH4 1.808E+00 3.650 7154.0 NEOC5H12+HO2<=>NEOC5H11+H2O2 8.160E+01 3.590 17160.0 NEOC5H12+CH3O<=>NEOC5H11+CH3OH 6.000E+11 0.000 7000.0 NEOC5H12+O2<=>NEOC5H11+HO2 8.400E+13 0.000 52800.0 NEOC5H12+C2H5<=>NEOC5H11+C2H6 2.000E+11 0.000 13400.0 NEOC5H12+C2H3<=>NEOC5H11+C2H4 2.000E+12 0.000 18000.0 NEOC5H12+O2CHO<=>NEOC5H11+HO2CHO 2.772E+00 3.970 18280.0 NEOC5H12+CH3O2<=>NEOC5H11+CH3O2H 2.772E+00 3.970 18280.0 IC4H6OH+NEOC5H12<=>IC4H7OH+NEOC5H11 9.400E+02 3.300 19840.0 IC4H7O+NEOC5H12<=>IC4H7OH+NEOC5H11 5.400E+11 0.000 4000.0 TC3H6CHO+NEOC5H12<=>IC3H7CHO+NEOC5H11 9.400E+02 3.300 19840.0 NEOC5H12+CH2CCH2OH<=>NEOC5H11+C3H5OH 1.590E+12 0.000 20500.0 !REF:H. J. CURRAN INT. J. CHEM. KIN. 2006, 38, 4, 250-275 !Addition direction estimate used from reference. Decomposition k from thermo. P dependence treated using QRRK/MSC. NEOC5H11 <=> IC4H8+CH3 3.652E+018 -1.337 33461.5 PLOG / 1.000E-002 2.750E+032 -6.66 31143. / !FIT FROM: 800-2000 K ERROR IN FIT: 4% PLOG / 1.000E-001 2.650E+037 -7.68 36912. / !FIT FROM: 800-2000 K ERROR IN FIT: 5% PLOG / 1.000E+000 6.530E+039 -7.98 41554. / !FIT FROM: 800-2000 K ERROR IN FIT: 6% PLOG / 2.000E+000 1.050E+040 -7.94 42640. / !FIT FROM: 800-2000 K ERROR IN FIT: 6% PLOG / 5.000E+000 1.190E+040 -7.83 43859. / !FIT FROM: 800-2000 K ERROR IN FIT: 7% PLOG / 1.000E+001 1.130E+040 -7.75 44627. / !FIT FROM: 800-2000 K ERROR IN FIT: 8% PLOG / 2.000E+001 1.150E+040 -7.69 45269. / !FIT FROM: 800-2000 K ERROR IN FIT: 10% PLOG / 5.000E+001 1.440E+040 -7.66 45920. / !FIT FROM: 800-2000 K ERROR IN FIT: 11% PLOG / 1.000E+002 1.810E+040 -7.67 46255. / !FIT FROM: 800-2000 K ERROR IN FIT: 12% NEOC5H11+HO2<=>NEOC5H11O+OH 9.000E+12 0.000 -1000.0 NEOC5H11+CH3O2<=>NEOC5H11O+CH3O 9.000E+12 0.000 -1000.0 !REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 NEOC5H11+O2<=>NEOC5H11O2 6.865E+16 -1.627 198.7 NEOC5H11O2+NEOC5H12<=>NEOC5H11O2H+NEOC5H11 2.419E+13 0.000 20430.0 NEOC5H11+NEOC5H11O2<=>NEOC5H11O+NEOC5H11O 9.000E+12 0.000 -1000.0 NEOC5H11O2+HO2<=>NEOC5H11O2H+O2 1.750E+10 0.000 -3275.0 NEOC5H11O2+H2O2<=>NEOC5H11O2H+HO2 2.400E+12 0.000 10000.0 NEOC5H11O2+CH3O2=>NEOC5H11O+CH3O+O2 1.400E+16 -1.610 1860.0 NEOC5H11O2+NEOC5H11O2=>O2+NEOC5H11O+NEOC5H11O 1.400E+16 -1.610 1860.0 NEOC5H11O2H<=>NEOC5H11O+OH 2.094E+17 -0.400 45110.0 !REF:H. J. CURRAN INT. J. CHEM. KIN. 2006, 38, 4, 250-275 CH2O+TC4H9<=>NEOC5H11O 5.000E+10 0.000 2330.0 !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 NEOC5H11O2<=>NEOC5H10OOH 1.198E+09 1.200 21600.0 !REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 NEOC5H10OOH<=>NEO-C5H10O+OH 3.710E+09 0.700 15900.0 !REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 NEOC5H10OOH=>OH+CH2O+IC4H8 3.640E+09 1.300 23700.0 NEOC5H10OOH<=>IC4H7OOH+CH3 1.640E+07 2.000 28300.0 !REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.5 NEOC5H10OOH+O2<=>NEOC5H10OOH-O2 3.433E+016 -1.627 198.7 !REF:ANALOGY TO 1ST ISOMERISATION NEOC5H10OOH-O2<=>NEOC5H9Q2 7.987E+08 1.200 21600.0 !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !O2CH2CH2CH2OOH<=>HO2CH2CH2CHO+OH ANALOGY NEOC5H10OOH-O2<=>NEOC5KET+OH 5.188E+04 1.900 18800.0 !REF:ANALOGY TO B-SCISSION OF QOOH NEOC5H9Q2<=>IC4H7OOH+CH2O2H 3.640E+09 1.300 23700.0 NEOC5H9Q2<=>IC4H6Q2-II+CH3 1.640E+07 2.000 28300.0 !REF:ANALOGY TO QOOH NEOC5H9Q2<=>NEOC5H9O-OOH+OH 3.710E+09 0.700 15900.0 NEOC5KET<=>NEOC5KETOX+OH 1.500E+16 0.000 43000.0 NEOC5KETOX<=>TC3H6CHO+CH2O 2.475E+21 -2.540 15830.0 NEOC5KETOX<=>NEOC5KEJOL 1.203E+09 1.199 13600.7 NEOC5KEJOL<=>IC4H8OH+CO 2.273E+21 -2.340 11020.0 IC4H6Q2-II=>C3H4-A+CH2O+HO2+OH 1.000E+16 0.000 43000.0 NEOC5H9O-OOH=>C3H5-T+CH2O+CH2O+OH 1.000E+16 0.000 43000.0 NEO-C5H10O+OH<=>TC4H8CHO+H2O 2.500E+12 0.000 0.0 NEO-C5H10O+OH=>IC4H7+CH2O+H2O 2.500E+12 0.000 0.0 NEO-C5H10O+HO2<=>TC4H8CHO+H2O2 5.000E+12 0.000 17700.0 NEO-C5H10O+HO2=>IC4H7+CH2O+H2O2 5.000E+12 0.000 17700.0 NEO-C5H10O+H<=>TC4H8CHO+H2 3.544E+07 2.000 5000.0 NEO-C5H10O+H=>IC4H7+CH2O+H2 1.330E+06 2.540 6756.0 NEO-C5H10O<=>IC4H8+CH2O 3.800E+15 0.000 60700.0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! NEOC5 SUBMECHANISM END ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! END !-------------------------------------------------------------------------------!