elements c h n o ar he f !to modify end species !! RUN 375 OF NUIG ALKYLFURANS MECHANISM !! Please cite as: !! Somers et al. Phys. Chem. Chem. Phys. 2014, 16, 5349-5367 (Updated 2MF Mechanism) !! Somers et al., Combust. Flame., 2013, 160, 2291-2318 (25DMF Mechanism) !! Somers et al. Proc. Combust Inst., 2013, 34, 225-232. (Original 2MF Mechanism) !! !-----------------------------------------------------------------------------! !---------------------DIMETHYLFURAN-------------------------------------------! !-----------------------------------------------------------------------------! dmf25 dmf24 cc31m2cho h34de2o h35de2o h245te2oh pyran1m2h p23de1o2m dmf34 dmf25acar dmf25bcar dmf24bcar dmf34acar dmf25opb1 dmf25opb2 p2e4car dmf252j dmf242j dmf244j dmf25ch2 h45de2o3j h35de2o1j che21o4j cpropc3h4-a che21o5j h25de1o1j h13de1o6j chde241o chde251o p14de1j dmf252h3j h4e2o3j h5e2o4j dmf253h2j h4e2o5j h4e2o1j dmf253j h34de2o4j p1e3y1o dmf252oj mf25cho mf25cjo mf2j5cho h34de26o h34de21o p4y2o o*ccj*o hmf5oj dcho25f dchof2j h34de126o f2cho5j m2e5f hpt45de3o hpt34de2o m2je5f m25jef-a hpt56de3o4j hpt46de3o2j che21o4j6m chde241o6m m2e5jf-p hpt45de2o3j hpt35de2o1j che21o4j5m e25chof e25cjof e2jf5cho-a e2f5j hm25efoj e2f h45de3o h23de1o e2f2j-a e2f2j-p m2v5f hpt346te2o hpt145te3o v2f h145te3o h235te1o mf25ch2ooj dmf252oh3j mf25oh p23de1o1oh p34de2o5oh c#ccjoh h3e2o5oh5j h25o3j h3e25o h3e25o1j h3e15o1j p3e2o p3e25o p3e25o1j p3e25o5j p3e15o1j tmf2253j h4e2o3j5m h5e2o4j5m !-----------------------------------------------------------------------------! !---------------------2-METHYLFURAN-------------------------------------------! !-----------------------------------------------------------------------------! mf2 mf2acar2 mf2acar5 mf2bcar4 mf2bcar3 p23de1o-t p23de1o-c p34de2o-t p34de2o-c mf22j p34de1o2j-c1 p34de1o2j-c2 p14de1o3j-c1 p14de1o3j-c2 p24de1o1j cpe21o3j mf23j p23de1o4j mf24j p34de2o5j mf25j p13de1o4j mf22h mf23h mf24h mf25h c5h73jo12 cyc-c5h8o2j p2e1o1j p3e1o1j-c1 p3e1o1j-c2 p3e1o1j-c3 p3e1o2j-c1 p3e1o2j-c2 p3e1o2j-c3 p3e1o2j-c4 p3e1o2j-t1 p3e1o4j-c1 p3e1o4j-c2 p3e1o4j-c3 p3e2o1j-c1 p3e2o1j-c2 p4e1o1j p4e1o3j-c1 p4e1o3j-c2 p4e2o1j-c1 p4e2o1j-c2 p4e2o3j-c1 p4e2o3j-c2 p4e2o5j-c1 p4e2o5j-c2 p4e2o5j-c3 hmfuran hmfuran-s mf22oj p23de1o5oh b1y4oh p34de2o1oh ohch2cjo f2cho p23de15o f2cjo mf25oj mf22oh3j f2oh f2oj b23de1o4oh chcch2oh p3e1o4oh2j p14o3j b2e14o1j mf25oh4j p4e2o5oh3j p25o4j !-----------------------------------------------------------------------------! !---------------------KPS HYDROCARBONS----------------------------------------! !-----------------------------------------------------------------------------! p23de b12de3m p12de lc6h6 p2y p2y4j c4h6-1 chcchch3 chcch2ch2 p1y4e b13de2m b13de2mj b1e2m4j b1e2m3j b1e3m3j b1e3mj b1e2m3oj b2e2m1oj b1e3m3oj b2e3m1oj ic4h7-v p13de1j p1y !-----------------------------------------------------------------------------! !---------------------KPS OXYGENATES------------------------------------------! !-----------------------------------------------------------------------------! chde241obirad bcyc-3.1.0-h3e6o h135te1o ch2chchco ch2chch2cho ch2ch2chco ch2chch2co ch2chcco ch2cchco mvk mjvk mvjk-p mvjk-s p134te1o b3e2oj c#ccjcc c#ccho p4e1o2j evk ejvk-p ejvk-sa evjk-p evjk-s !-----------------------------------------------------------------------------! !---------------------FURAN BATTIN-LECLERC------------------------------------! !-----------------------------------------------------------------------------! furan f2j f3j furop1 furop2 c4h5o-2 c4h5o-3 f23h f25h c5h8o c5h6o thf-2j thf-3j thf chchchco chcchco chcchcho ch2chco chcch2cho chchcho !-----------------------------------------------------------------------------! !---------------------TOLUENE WKM---------------------------------------------! !-----------------------------------------------------------------------------! c6h5ch3 c6h5ch2 c6h6 c6h5 c5h5 c5h6 c6h5o c6h5oh c6h4ch3 oc6h4ch3 hoc6h4ch3 c6h5ch2oo bzcooh c6h5ch2o c6h5ch2oh hoc6h4ch2 c6h5cho c6h5co c6h5c2h5 o-c6h4o2 c14h14 c14h13 c14h12 c14h11 c14h13oo c14h13o c14h13ooh c14h12ooh c14h12o2h-1o2 c14h11o-1o2h hoc6h4ch2oo hoc6h4ch2o hoc6h4ch2ooh hoc6h4cho hoc6h4co c6h5choh c6h5chch3 c6h5ch2ch2 c6h5c2h3 c6h5cch2 c6h5chch c6h5oo c6h5ooh c6h4oh oc6h4oh c5h4oh o-oc6h5oj p-c6h4o2 p-oc6h5oj c5h4o c5h5o p-c6h3o2 c#cc*ccj c5h6-l c5h5oh cj*cc*cc*o c5h3o cj*cc*o c*ccjc*c c*ccjc*coh c5h7 c*cc*ccoh oc5h7o oc4h5o o2cchooj c*cc*ccj p13de oc4h6o hoco hoc*cc*o hoc*ccj*o c6h2 c6h3 c-c6h4 l-c6h4 !-----------------------------------------------------------------------------! !---------------------SUBMECHANISM WKM/SB/HJC---------------------------------! !-----------------------------------------------------------------------------! h h2 o o2 oh oh* h2o n2 ho2 h2o2 ar co co2 ch2o hco ho2cho hcoh o2cho hocho ocho hoch2o2h hoch2o2 och2o2h hoch2o ch3oh ch2oh ch3o ch3o2h ch3o2 ch4 ch3 ch2 ch2(s) c ch ch* c2h6 c2h5 c2h4 c2h3 c2h2 c2h ch3cho c2h3oh c2h2oh ch3co ch2cho o2ch2cho ho2ch2co ch2co hcco hccoh ch3co3h ch3co3 ch3co2 c2h5oh c2h5o pc2h4oh sc2h4oh o2c2h4oh c2h5o2h c2h5o2 c2h4o2h c2h4o1-2 c2h3o1-2 ch3coch3 ch3coch2 ch3coch2o2 c3ket21 c2h3cho c2h3co c2h5cho c2h5co ch3och3 ch3och2 ch3och2o2 ch2och2o2h ch3och2o2h ch3och2o o2ch2och2o2h ho2ch2ocho och2ocho hoch2oco ch3ocho ch3oco ch2ocho he c3h8 ic3h7 nc3h7 c3h6 c3h5-a c3h5-s c3h5-t c3h4-p c3h4-a c3h3 c3h5o c3h6ooh1-2 c3h6ooh1-3 c3h6ooh2-1 c3h6ooh1-2o2 c3h6ooh1-3o2 c3h6ooh2-1o2 c3h6ooh2-2 nc3h7o2h ic3h7o2h nc3h7o2 ic3h7o2 nc3h7o ic3h7o c3h6o1-2 c3h6o1-3 c3ket12 c3ket13 c3h51-2,3ooh c3h52-1,3ooh c3h6oh hoc3h6o2 ch3chco ac3h5ooh c2h3ooh cc3h4 h2cc c4h10 c4h8-1 c4h8-2 pc4h9 sc4h9 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h72-2 c4h6 pc4h9o2h sc4h9o2h pc4h9o2 sc4h9o2 pc4h9o sc4h9o c4h7o c4h8o1-2 c4h8o1-3 c4h8o1-4 c4h8o2-3 pc4h8oh sc4h8oh c4h8oh-1o2 c4h8oh-2o2 c4h8ooh1-1 c4h8ooh1-2 c4h8ooh1-3 c4h8ooh1-4 c4h8ooh2-1 c4h8ooh2-2 c4h8ooh2-3 c4h8ooh2-4 c4h8ooh1-2o2 c4h8ooh1-3o2 c4h8ooh1-4o2 c4h8ooh2-1o2 c4h8ooh2-3o2 c4h8ooh2-4o2 nc4ket12 nc4ket13 nc4ket14 nc4ket21 nc4ket23 nc4ket24 c2h5coch3 c2h5coch2 ch2ch2coch3 ch3chcoch3 c2h3coch3 ch3choococh3 ch2choohcoch3 nc3h7cho nc3h7co c3h6cho-1 c3h6cho-2 c3h6cho-3 c2h5chco sc3h5cho sc3h5co ch2ch2cho ic4h10 ic4h9 tc4h9 ic4h8 ic4h7 tc4h9o2 ic4h9o2 tc4h8o2h-i ic4h8o2h-i ic4h8o2h-t ic4h8o cc4h8o ic4h9o tc4h9o ic4h9o2h tc4h9o2h ic4h7o ic4h8oh io2c4h8oh ic3h7cho tc3h6cho ic3h7co ic3h6cho tc4h8ooh-io2 ic4h8ooh-io2 ic4h8ooh-to2 ic4ketii ic4ketit ic4h7oh ic4h6oh ic3h5cho ic3h5co tc3h6ocho ic3h6co ic4h7ooh tc3h6ohcho tc3h6oh ic3h5oh tc3h6o2cho tc3h6o2hco ic3h5o2hcho ch2cch2oh tc4h8cho o2c4h8cho o2hc4h8co c3h5oh tic4h7q2-i iic4h7q2-t iic4h7q2-i ch2o2h c4h4 c4h3-i c4h3-n c4h612 c4h2 c4h5-i c4h5-n ch3chchco ch2chchcho c4h6o25 c2h3choch2 c4h5-2 c4h6-2 c4h6o23 ch3chchcho !! c4h4o renamed furan or vinyl ketene h2c4o end reactions !-----------------------------------------------------------------------------! !---------------------DIMETHYLFURAN UNI DECOMP SIRJEAN------------------------! !--- B. Sirjean, R. Fournet, Phys. Chem. Chem. Phys 15 (2) (2013) 596–611. ---! !-----------------------------------------------------------------------------! dmf25(+M)<=>dmf252j+h(+M) 4.75E+15 0.07 85698.2 LOW/ 1.10E+138 -33.35 141309.7/ TROE/ 0.163 714 728 5112/ dmf25<=>h34de2o 4.93E+11 0.659 68712.0 PLOG/ 0.009869 8.95E+104 -26.53 121102./ PLOG/ 0.09869 1.60E+95 -23.40 120513/ PLOG/ 0.9869 8.62E+72 -16.85 108602/ PLOG/ 4.9345 1.38E+53 -11.15 96254/ PLOG/ 9.869 6.02E+44 -8.76 90805/ PLOG/ 98.69 1.46E+23 -2.6 76274/ h34de2o(+M)<=>chcchch3+ch3co(+M) 5.88E+16 0 70357.7 LOW/ 1.98E+97 -19.22 85337.7/ TROE/ 0.735 60000 513 100000/ dmf25bcar<=>h34de2o 5.73E+12 0.039 755.0 dmf25bcar<=>dmf24 7.36E+10 0.561 25093.0 h34de2o<=>c4h612+ch2co 9.25E+08 1.218 77070.0 h34de2o<=>p23de+co 3.05E+10 0.785 89076.0 h34de2o<=>b12de3m+co 6.63E+09 0.762 77547.0 h34de2o<=>c4h6-1+ch2co 5.42E+07 1.772 65550.0 dmf25<=>dmf25acar 1.31E+11 0.815 81420.0 dmf25acar<=>dmf24 1.02E+12 0.272 7795.0 dmf25acar<=>dmf25opb1 4.69E+13 0.015 30862.0 dmf25acar<=>c3h4-p+ch3chco 8.52E+13 0.321 31670.0 dmf25opb1<=>c3h4-p+ch3chco 1.67E+13 0.115 10853.0 dmf25opb1<=>p2e4car+co 3.61E+13 0.155 10537.0 p2e4car<=>p12de 1.50E+05 2.001 22542.0 p2e4car<=>p13de 1.45E+07 1.643 7530.0 DUP p2e4car<=>p13de 7.30E+05 1.803 7927.0 DUP dmf25<=>dmf25opb2 7.88E+13 0.489 82727 dmf25opb2<=>cc31m2cho 2.82E+12 0.049 1610 dmf25opb2<=>h35de2o 3.20E+09 1.006 9294 dmf25opb2<=>h245te2oh 1.35E+09 0.892 1230 cc31m2cho<=>dmf24 9.60E+08 1.157 41665 h35de2o<=>pyran1m2h 4.55E+11 -0.135 20545 h35de2o<=>ch3co+c4h5-n 7.44E+16 0.000 86909.9 h245te2oh<=>lc6h6+h2o 2.41E+08 1.523 75786 dmf24<=>dmf24bcar 3.82E+11 0.613 69588 dmf24bcar<=>p23de1o2m 7.69E+12 0.014 323 p23de1o2m<=>p2y+co 4.44E+08 0.959 38570 dmf24bcar<=>dmf34 1.92E+11 0.398 22412 dmf24<=>dmf34acar 7.89E+10 0.794 82894 dmf34acar<=>c3h4-p+ch3chco 1.87E+14 0.156 32181 dmf34acar<=>dmf34 1.04E+12 0.254 7553 dmf24<=>dmf242j+h 2.41E+15 0.07 86098.7 dmf24<=>dmf244j+h 1.49E+15 0.07 90063.3 p23de1o2m<=>hco+p2y4j 3.09E+16 0 68633.4 !-----------------------------------------------------------------------------! !-------------DIMETHYLFURAN RADICAL DECOMP SIRJEAN/FOURNET J PHYS CHEM--------! !-----B. Sirjean, R. Fournet, J. Phys. Chem. A 116 (25) (2012) 6675–6684.-----! !-----------------------------------------------------------------------------! dmf252j<=>dmf25ch2+h 2.00E+09 1.55 59816.7 PLOG/ 0.009869 5.04e+65 -16.840 71030.4768/ PLOG/ 0.09869 1.78e+79 -20.092 85435.6896/ PLOG/ 0.9869 8.74e+90 -22.802 99936.288/ PLOG/ 9.869 7.04e+92 -22.778 108409.7088/ dmf252j<=>h45de2o3j 7.70E+13 0.157 40189.1 PLOG/ 0.009869 4.66E+59 -13.87 57769.8912/ PLOG/ 0.09869 1.51E+67 -15.697 66523.5072/ PLOG/ 0.9869 2.26E+70 -16.301 72612.288/ PLOG/ 9.869 2.22E+64 -14.352 71914.7808/ h45de2o3j<=>h35de2o1j 3.76E+06 1.743 19124.8 PLOG/ 0.009869 8.88E+23 -4.283 18327.9456/ PLOG/ 0.09869 1.04E+31 -6.037 25229.4912/ PLOG/ 0.9869 1.32E+39 -8.059 33758.5536/ PLOG/ 9.869 3.84E+43 -9.056 40268.6208/ h35de2o1j<=>che21o4j 9.65E+11 -0.112 9075.5 PLOG/ 0.009869 1.87E+17 -1.969 7976.6208/ PLOG/ 0.09869 7.74E+20 -2.906 11374.7328/ PLOG/ 0.9869 5.46E+24 -3.896 15279.5808/ PLOG/ 9.869 6.03E+26 -4.384 18075.5712/ h35de2o1j<=>cpropc3h4-a 8.56E+13 -0.216 21334.6 PLOG/ 0.009869 7.58E+21 -3.444 14419.1232/ PLOG/ 0.09869 9.86E+28 -5.241 21050.4096/ PLOG/ 0.9869 6.90E+37 -7.501 29833.8336/ PLOG/ 9.869 8.84E+44 -9.263 38106.5472/ che21o4j<=>che21o5j 8.17E+08 1.36 43754.2 PLOG/ 0.009869 1.38E+63 -15.239 64504.512/ PLOG/ 0.09869 1.04E+75 -18.256 76932.4608/ PLOG/ 0.9869 4.93E+79 -19.232 84881.2608/ PLOG/ 9.869 2.50E+73 -17.156 84773.952/ che21o4j<=>chde241o+h 2.82E+11 1.02 48759.9 PLOG/ 0.009869 4.90E+65 -15.786 66885.1776/ PLOG/ 0.09869 8.02E+78 -19.136 80567.0496/ PLOG/ 0.9869 2.92E+85 -20.593 90379.8432/ PLOG/ 9.869 8.03E+80 -18.952 92225.952/ che21o4j<=>h13de1o6j 1.47E+13 0.402 49872.8 PLOG/ 0.009869 1.88E+65 -15.791 66887.1648/ PLOG/ 0.09869 2.66E+78 -19.127 80483.5872/ PLOG/ 0.9869 7.47E+84 -20.558 90149.328/ PLOG/ 9.869 1.72E+80 -18.903 91836.4608/ cpropc3h4-a<=>c*ccjc*c+co 5.31E+11 0.208 7762.0 PLOG/ 0.009869 3.50E+13 -0.791 3598.8192/ PLOG/ 0.09869 2.99E+15 -1.243 5369.4144/ PLOG/ 0.9869 3.31E+18 -2.001 8336.304/ PLOG/ 9.869 1.50E+22 -2.921 12233.2032/ che21o5j<=>chde241o+h 1.38E+11 0.833 32673.5 PLOG/ 0.009869 2.80E+34 -7.144 33621.4368/ PLOG/ 0.09869 6.64E+40 -8.615 41729.2128/ PLOG/ 0.9869 6.52E+48 -10.466 51895.728/ PLOG/ 9.869 1.58E+57 -12.472 61780.0608/ che21o5j<=>chde251o+h 8.98E+10 0.793 30744.0 PLOG/ 0.009869 2.45E+33 -6.819 32029.6896/ PLOG/ 0.09869 2.76E+38 -7.961 38917.3248/ PLOG/ 0.9869 1.62E+45 -9.44 47819.9808/ PLOG/ 9.869 6.96E+52 -11.311 57139.9488/ che21o5j<=>h25de1o1j 8.00E+12 0.2 25454.0 PLOG/ 0.009869 7.85E+30 -5.829 26986.176/ PLOG/ 0.09869 8.51E+32 -6.207 30682.368/ PLOG/ 0.9869 2.02E+35 -6.601 35638.4448/ PLOG/ 9.869 1.35E+41 -7.976 42915.5712/ h25de1o1j<=>p14de1j+co 1.36E+14 0.15 25980.7 PLOG/ 0.009869 1.16E+22 -3.553 18530.64/ PLOG/ 0.09869 5.05E+27 -4.849 25420.2624/ PLOG/ 0.9869 5.82E+29 -5.129 29921.2704/ PLOG/ 9.869 1.18E+25 -3.554 28782.6048/ h13de1o6j<=>co+c5h7 9.80E+08 0.757 9697.5 PLOG/ 0.009869 1.58E+15 -1.681 7328.7936/ PLOG/ 0.09869 1.89E+19 -2.704 11209.7952/ PLOG/ 0.9869 2.13E+24 -3.987 16362.6048/ PLOG/ 9.869 3.56E+27 -4.752 20579.4432/ c2h2+c3h5-a<=>p14de1j 3.19e+10 0.0 6955.066922 ! p14de1j<=>c*ccjc*c 3.56E+10 0.88 1.61E+04 !p4e1o2j+o 1.70E+29 -5.312 6503.11 !hco+ch2chch2cho 7.00E+14 -0.611 5262.43 !h+co+ch2chch2cho 5.19E+15 -1.26 3312.62 !ch2chch2cho 1e+13 0.0 0.0 !ch2chch2cho 1e+13 0.0 0.0 !p4e1o2j 8.80E+03 2.48 6.1E+03 !chde241o(+M) 1.00E+14 0.000 0.0 low/ 1.00E+94 -21.840 13900.0/ troe/ 0.043 304 60000 5896/ o2/ 0.4/ co/ 0.75/ co2/ 1.5/ h2o/ 6.5/ ar/ 0.35/ c6h6/ 3.0/ c6h5o+h(+M)<=>chde251o(+M) 1.0E+14 0.000 0.0 low/ 1.0E94 -21.840 13900.0/ troe/ 0.043 304 60000 5896/ o2/ 0.4/ co/ 0.75/ co2/ 1.5/ h2o/ 6.5/ ar/ 0.35/ c6h6/ 3.0/ chde241o+h<=>c6h5o+h2 1.20E+08 1.738 2540.0 chde241o+oh<=>c6h5o+h2o 3.00E+06 2.000 -1520.0 chde241o+o<=>c6h5o+oh 8.80E+10 0.700 3250.0 chde241o+ch3<=>c6h5o+ch4 1.00E+11 0.000 7300.0 chde241o+c2h3<=>c6h5o+c2h4 2.21E+00 3.500 4690.0 chde241o+c3h5-a<=>c6h5o+c3h6 4.90E+11 0.000 9400.0 chde241o+c3h3<=>c6h5o+c3h4-a 2.50E+11 0.000 9400.0 chde241o+c3h3<=>c6h5o+c3h4-p 2.50E+11 0.000 9400.0 chde241o+c5h5<=>c6h5o+c5h6 4.90E+11 0.000 9400.0 chde241o+c4h3-i<=>c6h5o+c4h4 4.90E+11 0.000 9400.0 chde241o+c4h5-i<=>c6h5o+c4h6 4.90E+11 0.000 9400.0 chde251o+h<=>c6h5o+h2 2.40E+08 1.738 2540.0 chde251o+oh<=>h2o+c6h5o 3.00E+06 2.000 -1520.0 chde251o+o<=>c6h5o+oh 8.80E+10 0.700 3250.0 chde251o+ch3<=>c6h5o+ch4 1.00E+11 0.000 7300.0 chde251o+c2h3<=>c6h5o+c2h4 2.21E+00 3.500 4690.0 chde251o+c3h5-a<=>c6h5o+c3h6 4.90E+11 0.000 9400.0 chde251o+c3h3<=>c6h5o+c3h4-a 2.50E+11 0.000 9400.0 chde251o+c3h3<=>c6h5o+c3h4-p 2.50E+11 0.000 9400.0 chde251o+c5h5<=>c6h5o+c5h6 4.90E+11 0.000 9400.0 chde251o+c4h3-i<=>c6h5o+c4h4 4.90E+11 0.000 9400.0 chde251o+c4h5-i<=>c6h5o+c4h6 4.90E+11 0.000 9400.0 chde241o<=>chde241obirad 1.26E+12 0.442 43038 PLOG/ 0.9869 8.11E+63 -14.452 75948.0/ PLOG/ 9.869 9.89E+45 -9.230 65683.0/ chde251o<=>chde241obirad 4.26E+12 0.485 43877 PLOG/ 0.9869 6.92E+64 -14.517 77116.0/ PLOG/ 9.869 4.88E+46 -9.231 66645.0/ chde241o<=>c6h5oh 1.62E+11 0.633 50884 PLOG/ 0.9869 7.46E+74 -17.738 90359.0/ PLOG/ 9.869 2.76E+55 -12.012 80069.0/ chde241o<=>h135te1o 1.60E+41 -7.815 57745.0 PLOG/ 0.9869 4.06E+57 -12.576 67450.0/ PLOG/ 9.869 1.60E+41 -7.815 57745.0/ chde251o<=>ch2chchco+c2h2 8.36E+14 0.313 76654 PLOG/ 0.9869 2.06E+105 -26.174 127274.0/ PLOG/ 9.869 5.05E+89 -21.220 123476.0/ chde241obirad<=>bcyc-3.1.0-h3e6o 5.78E+12 -0.056 4606 PLOG/ 0.9869 1.50E+19 -1.926 8585.0/ PLOG/ 9.869 6.74E+17 -1.511 8112.0/ bcyc-3.1.0-h3e6o<=>c5h6+co 1.14E+13 0.221 29392 PLOG/ 0.9869 3.39E+53 -11.662 51575.0/ PLOG/ 9.869 2.60E+48 -9.957 51544.0/ h135te1o<=>c5h6+co 2.15E+11 0.231 42206 PLOG/ 0.9869 7.99E+65 -15.948 70413.0/ PLOG/ 9.869 1.83E+62 -14.493 73465.0/ !-----------------------------------------------------------------------------! !-------------------------- 25DMF+H (CARBON-2) -------------------------------! !-------B. Sirjean, R. Fournet, Proc. Combust. Inst. 34 (1) (2013) 241–249. --! !-----------------------------------------------------------------------------! dmf25+h<=>mf2+ch3 5.86E+25 -3.18 1.67E+04 PLOG/ 0.009869 5.82E+19 -1.61 9.66E+03/ PLOG/ 0.09869 4.59E+22 -2.39 1.24E+04/ PLOG/ 0.9869 2.32E+22 -2.27 1.32E+04/ PLOG/ 9.869 5.86E+25 -3.18 1.67E+04/ dmf25+h<=>c4h6+ch3co 2.85E+67 -14.87 4.94E+04 PLOG/ 0.009869 1.34E+32 -5.24 1.70E+04/ PLOG/ 0.09869 7.21E+41 -7.93 2.48E+04/ PLOG/ 0.9869 1.72E+53 -11.04 3.50E+04/ PLOG/ 9.869 2.85E+67 -14.87 4.94E+04/ dmf25+h<=>dmf252h3j 5.77E+88 -24.02 2.65E+04 PLOG/ 0.009869 8.45E+64 -17.52 1.65E+04/ PLOG/ 0.09869 2.92E+30 -7.01 3.38E+01/ PLOG/ 0.9869 1.11E+45 -11.17 6.21E+03/ PLOG/ 9.869 5.77E+88 -24.02 2.65E+04/ dmf25+h<=>h4e2o3j 5.26E+143 -39.13 6.25E+04 PLOG/ 0.009869 2.29E+202 -58.9 7.15E+04/ PLOG/ 0.09869 2.51E+167 -47.59 6.15E+04/ PLOG/ 0.9869 7.72E+103 -27.53 4.08E+04/ PLOG/ 9.869 5.26E+143 -39.13 6.25E+04/ dmf252h3j<=>h4e2o3j 2.43E+12 0.25 23810.6 h4e2o3j<=>h5e2o4j 1.42E+09 1.2 33961.2 h5e2o4j<=>c4h6+ch3co 3.60E+13 0.41 32303.9 dmf252h3j<=>mf2+ch3 9.37E+12 0.4 32035.6 !-----------------------------------------------------------------------------! !-------------------------- 25DMF+H (CARBON-3) -------------------------------! !----J.M. Simmie, W.K. Metcalfe, J. Phys. Chem. A 115 (32) (2011) 8877–8888.--! !-----------------------------------------------------------------------------! dmf25+h<=>dmf253h2j 2.06E+09 1.437 4.87E+03 dmf253h2j<=>h4e2o5j 9.62E+11 0.52 3.43E+04 !h4e2o5j 8.80E+03 2.48 6.1E+03 !h4e2o1j 3.55E+09 1.02 2.20E+04 !h4e2o1j 9.45e+02 2.67 6850 !dmf252j+h2 2.95E+06 2.36 4.48E+03 !dmf252j+h2o 1.02e+04 3.13 2.156E+03 !dmf252j+ch4 1.26E+03 3.02 7420.2048 !dmf252j+ho2 1.25e+13 0.0 35251 ! dmf25+o<=>dmf252j+oh 1.26E+12 0 3.00E+03 !dmf252j+h2o2 1.98E+00 3.78E+00 1.2335E+04 !dmf252j+ch3o2h 6.60e-01 3.78E+00 1.2335E+04 !dmf252j+c3h4-p 3.2e+12 0.0 15100.0 !dmf252j+c3h4-a 3.2e+12 0.0 15100.0 !dmf252j+c4h6 3.2e+12 0.00 15100.0 !dmf252j+c5h6 3.2e+12 0.0 11100.0 !dmf252j+c3h6 3.2e+12 0.0 15100.0 !dmf252j+c6h5oh 10.86E+12 0.00 20923.0 !dmf25 1e+14 0.0 0.0 !dmf253j+h2o 3.93E+04 2.67 7.89E+03 !dmf253j+h2 7.78E+07 2.00 2.02E+04 !dmf253j+ch4 1.18E+03 2.85 2.98E+04 !dmf253j+h2o2 5.5e+12 0.0 28900.0 !h34de2o4j 1.023E+14 0.0 2.69E+04 !p1e3y1o+ch3 2.000E+14 0.0 5.12E+04 !p1e3y1o 1e+13 0.0 0.0 !h34de2o4j 8.80E+03 2.48 6.130E03 !dmf252oj+oh 5E+12 0.0 0.0 !dmf252oj+ch3o 5e+12 0.0 0.0 !dmf252oj 1.13E+12 0.22 3384.68 !dmf252oj 4.04E+01 3.12 -4190.31 !mf25cho 1e+14 0.0 0.0 !mf25cho 1e+14 0.0 0.0 !mf2+co 3.77E+012 0.87 88195.9104 ! mf25cho<=>h34de26o 2.47E+11 0.659 68712.0 !h34de21o 2.47E+11 0.659 68712.0 !h34de26o 2e+13 0.0 0.0 !p4y2o+co 4.15E+11 0.48793 4.41E+04 !p4y2o 2e+13 0.0 0.0 !c4h6-1+2co 4.15E+11 0.48793 4.41E+04 !h34de21o 2e+13 0.0 0.0 !o*ccj*o 1.510e+011 0.000 4810.0 ! mf25cho+h<=>mf25cjo+h2 3.57E+18 -1.57 4230.74 ! mf25cho+ch3<=>mf25cjo+ch4 5.79E-15 8.56 -246.99 ! mf25cho+oh<=>mf25cjo+h2o 1.10E+11 0.70 2756.57 ! mf25cho+o2<=>mf25cjo+ho2 1.34E+17 -2.48 28658.40 ! mf25cho+o<=>mf25cjo+oh 3.73E+12 0.06 4676.46 ! mf25cho+ho2<=>mf25cjo+h2o2 7.05e+00 3.81 9250.98 ! mf25cho+ch3o2<=>mf25cjo+ch3o2h 2.35E+00 3.81 9250.98 ! mf25cho+c2h5<=>mf25cjo+c2h6 1.3e+12 0.00 7500.0 ! mf25cho+c3h5-a<=>mf25cjo+c3h6 1.3e+12 0.00 11500.0 ! mf25cho+c4h5-i<=>mf25cjo+c4h6 1.3e+12 0.00 11500.0 ! mf25cho+c4h5-n<=>mf25cjo+c4h6 1.3e+12 0.00 7500.0 ! mf25cho+c5h5<=>mf25cjo+c5h6 1.3e+11 0.00 11500.0 ! !!** ABSTRACTION OF H FROM CH3 mf25cho+h<=>mf2j5cho+h2 1.48E+06 2.36 4.48E+03 ! mf25cho+ch3<=>mf2j5cho+ch4 6.30E+02 3.02 7420.2048 ! mf25cho+oh<=>mf2j5cho+h2o 5.10E+03 3.13 2.156E+03 ! mf25cho+o2<=>mf2j5cho+ho2 8.35E+07 1.63003 35080.02185 ! mf25cho+o<=>mf2j5cho+oh 6.30E+11 0 3.00E+03 ! mf25cho+ho2<=>mf2j5cho+h2o2 9.90E-01 3.78E+00 1.2335E+04 ! mf25cho+ch3o2<=>mf2j5cho+ch3o2h 3.30E-01 3.78E+00 1.2335E+04 ! mf25cho+c3h3<=>mf2j5cho+c3h4-p 1.60E+12 0.0 15100.0 ! mf25cho+c3h3<=>mf2j5cho+c3h4-a 1.60E+12 0.0 15100.0 ! mf25cho+c4h5-n<=>mf2j5cho+c4h6 1.60E+12 0.00 15100.0 ! mf25cho+c5h5<=>mf2j5cho+c5h6 1.60E+12 0.0 11100.0 ! mf25cho+c3h5-a<=>mf2j5cho+c3h6 1.60E+12 0.0 15100.0 ! mf25cho+c6h5o<=>mf2j5cho+c6h5oh 5.43E+12 0.00 20923.0 ! !!** HYDROGEN ATOM ADDITION mf25cho+h<=>f2cho+ch3 2.21E+05 2.33 -1180.95 !mf2+hco 2.21E+05 2.33 -1180.95 !p4e2o5j-c1+co 1.34E+36 -6.42 20568.19 !c4h6+o*ccj*o 1.34E+36 -6.42 20568.19 !ch3cho+c2h3+2co 5e+12 0.0 0.0 ! mf25cho+oh=>c2h3cho+ch3co+co 5e+12 0.0 0.0 ! !!** RADICAL CONSUMPTION mf25cjo<=>mf25j+co 4.0e+14 0.0 29500.0 !hmf5oj+oh 5.0E+12 0.0 0.0 !hmf5oj+ch3o 5.0E+12 0.0 0.0 !hmf5oj 2.26E+12 0.22 3384.68 !dcho25f 1e+14 0.0 0.0 !f2cho+co 7.49E+012 0.87 88195.9104 ! dcho25f<=>h34de126o 4.94E+11 0.659 68712.0 !h34de126o 2e+13 0.0 0.0 ! !!** ABSTRACTION OF H FROM CHO dcho25f+h<=>dchof2j+h2 7.14E+18 -1.57 4230.74 ! dcho25f+ch3<=>dchof2j+ch4 1.16E-14 8.56 -246.99 ! dcho25f+oh<=>dchof2j+h2o 2.20E+11 0.70 2756.57 ! dcho25f+o2<=>dchof2j+ho2 2.68E+17 -2.48 28658.40 ! dcho25f+o<=>dchof2j+oh 7.46E+12 0.06 4676.46 ! dcho25f+ho2<=>dchof2j+h2o2 1.41E+01 3.81 9250.98 ! dcho25f+ch3o2<=>dchof2j+ch3o2h 4.70E+00 3.81 9250.98 ! dcho25f+c2h5<=>dchof2j+c2h6 2.60E+12 0.00 7500.0 ! dcho25f+c3h5-a<=>dchof2j+c3h6 2.60E+12 0.00 11500.0 ! dcho25f+c4h5-i<=>dchof2j+c4h6 2.60E+12 0.00 11500.0 ! dcho25f+c4h5-n<=>dchof2j+c4h6 2.60E+12 0.00 7500.0 ! dcho25f+c5h5<=>dchof2j+c5h6 2.60E+11 0.00 11500.0 ! dchof2j<=>f2cho5j+co 4.0e+14 0.0 29500 !hcco+c#ccho 4.1786E+38 -6.69702 49330.62951 ! c#ccho<=>co+c2h2 1E+14 0.0 70E+03 ! !!** HYDROGEN ATOM ADDITION dcho25f+h<=>f2cho+hco 4.42E+05 2.33 -1180.95 !m2e5f 1.25e+13 0.0 0.0 ! h+m2je5f<=>m2e5f 1e+14 0.0 0.0 ! h+m25jef-a<=>m2e5f 1e+14 0.0 0.0 ! h+m2e5jf-p<=>m2e5f 1e+14 0.0 0.0 ! m2e5f<=>hpt34de2o 2.47E+11 0.659 68712.0 !hpt45de3o 2.47E+11 0.659 68712.0 !hpt34de2o 2e+13 0.0 0.0 ! ch3+c4h4<=>c#ccjcc 1.76E+04 2.48 6130 !hpt45de3o 2e+13 0.0 0.0 ! !!** HYDROGEN ATOM ADDITION m2e5f+h<=>mf2+c2h5 2.21E+05 2.33 -1180.95 !e2f+ch3 2.21E+05 2.33 -1180.95 !ch3co+p13de 1.34E+36 -6.42 20568.19 !mvk+c2h5co 5e+12 0.0 0.0 ! m2e5f+oh<=>evk+ch3co 5e+12 0.0 0.0 ! !!** Abstraction from R-CH3 m2e5f+h<=>m2je5f+h2 7.38E+05 2.36 4.48E+03 ! m2e5f+ch3<=>m2je5f+ch4 6.30E+02 3.02 7420.2048 ! m2e5f+oh<=>m2je5f+h2o 2.51E+03 3.13 2.156E+03 ! m2e5f+o2<=>m2je5f+ho2 1.25E+13 0.000 35251 ! m2e5f+o<=>m2je5f+oh 6.30E+11 0 3.00E+03 ! m2e5f+ho2<=>m2je5f+h2o2 9.90E-01 3.78E+00 1.2335E+04 ! m2e5f+ch3o2<=>m2je5f+ch3o2h 3.30E-01 3.78E+00 1.2335E+04 ! m2e5f+c3h3<=>m2je5f+c3h4-p 1.60E+12 0.0 15100.0 ! m2e5f+c3h3<=>m2je5f+c3h4-a 1.60E+12 0.0 15100.0 ! m2e5f+c4h5-n<=>m2je5f+c4h6 1.60E+12 0.00 15100.0 ! m2e5f+c5h5<=>m2je5f+c5h6 1.60E+12 0.0 11100.0 ! m2e5f+c3h5-a<=>m2je5f+c3h6 1.60E+12 0.0 15100.0 ! m2e5f+c6h5o<=>m2je5f+c6h5oh 5.43E+12 0.00 20923.0 ! !!** Abstraction from R-C2H5 @ ALLYLIC SITE m2e5f+h<=>m25jef-a+h2 6.47E+06 2.08 2543.74 ! m2e5f+ch3<=>m25jef-a+ch4 2.26E+03 2.89 5765.92 ! m2e5f+oh<=>m25jef-a+h2o 2.55E+01 3.68 574.01 ! m2e5f+o2<=>m25jef-a+ho2 3.30E+12 0.00 32708.22 ! m2e5f+o<=>m25jef-a+oh 3.10E+11 0.00 347.43 ! m2e5f+ho2<=>m25jef-a+h2o2 3.97E+00 3.57 8962.94 ! m2e5f+ch3o2<=>m25jef-a+ch3o2h 1.32E+00 3.57 8962.94 ! m2e5f+c3h3<=>m25jef-a+c3h4-p 1.60E+12 0.0 15100.0 ! m2e5f+c3h3<=>m25jef-a+c3h4-a 1.60E+12 0.0 15100.0 ! m2e5f+c4h5-n<=>m25jef-a+c4h6 1.60E+12 0.00 15100.0 ! m2e5f+c5h5<=>m25jef-a+c5h6 1.60E+12 0.0 11100.0 ! m2e5f+c3h5-a<=>m25jef-a+c3h6 1.60E+12 0.0 15100.0 ! m2e5f+c6h5o<=>m25jef-a+c6h5oh 5.43E+12 0.00 20923.0 ! !!** Abstraction from R-C2H5 @ PRIMARY SITE m2e5f+h<=>m2e5jf-p+h2 2.91E+04 2.7 6450 ! m2e5f+ch3<=>m2e5jf-p+ch4 7.55E-02 3.6 7154 ! m2e5f+oh<=>m2e5jf-p+h2o 8.75E+08 1 1586 ! m2e5f+o2<=>m2e5jf-p+ho2 5.00E+12 0 52340 ! m2e5f+o<=>m2e5jf-p+oh 9.40E+12 0 7850 ! m2e5f+ho2<=>m2e5jf-p+h2o2 3.40E+00 3.6 1.72E+04 ! m2e5f+ch3o2<=>m2e5jf-p+ch3o2h 1.13E+00 3.6 1.72E+04 ! !!** RADICAL DECOMPOSITIONS h+m2v5f<=>m25jef-a 1.06E+12 0.51 1230 !m2e5jf-p 2.50E+11 0.51 2620 !m2e5jf-p 8.80E+03 2.48 6.130E03 !m2je5f 4.40E+04 2.48 6130 !hpt56de3o4j 7.70E+13 0.157 40189.1 !hpt46de3o2j 3.76E+06 1.743 19124.8 !che21o4j6m 9.65E+11 -0.112 9075.5 !chde241o6m+h 2.82E+11 1.02 48759.9 !chde241o6m 1e+13 0.0 0.0 !hpt45de2o3j 7.70E+13 0.157 40189.1 !hpt35de2o1j 3.76E+06 1.743 19124.8 !che21o4j5m 9.65E+11 -0.112 9075.5 !chde241o+ch3 2.82E+11 1.02 48759.9 !hm25efoj+oh 5e+12 0.0 0.0 !hm25efoj+ch3o 5e+12 0.0 0.0 !mf25cho+oh+ch3 5e+12 0.0 0.0 !mf25cho+ch3o+ch3 5e+12 0.0 0.0 !hm25efoj 4.0e+12 0.0 7056.0 e25cjof+h = e25chof 1e+14 0.0 0.0 e2jf5cho-a+h = e25chof 1e+14 0.0 0.0 e25chof+h<=>e25cjof+h2 3.57E+18 -1.57 4230.74 e25chof+ch3<=>e25cjof+ch4 5.79E-15 8.56 -246.99 e25chof+oh<=>e25cjof+h2o 1.10E+11 0.70 2756.57 e25chof+o2<=>e25cjof+ho2 1.34E+17 -2.48 28658.40 e25chof+o<=>e25cjof+oh 3.73E+12 0.06 4676.46 e25chof+ho2<=>e25cjof+h2o2 7.07E+00 3.81 9250.98 e25chof+ch3o2<=>e25cjof+ch3o2h 2.35E+00 3.81 9250.98 e25chof+c2h5<=>e25cjof+c2h6 1.3e+12 0.00 7500.0 e25chof+c3h5-a<=>e25cjof+c3h6 1.3e+12 0.00 11500.0 e25chof+c4h5-i<=>e25cjof+c4h6 1.3e+12 0.00 11500.0 e25chof+c4h5-n<=>e25cjof+c4h6 1.3e+12 0.00 7500.0 e25chof+c5h5<=>e25cjof+c5h6 1.3e+11 0.00 11500.0 e25cjof<=>e2f5j+co 4.0e+14 0.0 29500 hcco+c4h6-1<=>e2f5j 8.74E+09 0.84 2623.87 e25chof+h<=>e2jf5cho-a+h2 1.48E+06 2.36 4.48E+03 e25chof+ch3<=>e2jf5cho-a+ch4 6.30E+02 3.02 7420.2048 e25chof+oh<=>e2jf5cho-a+h2o 5.10E+03 3.13 2.156E+03 e25chof+o2<=>e2jf5cho-a+ho2 8.35E+07 1.63003 35080.02185 e25chof+o<=>e2jf5cho-a+oh 6.30E+11 0 3.00E+03 e25chof+ho2<=>e2jf5cho-a+h2o2 9.90E-01 3.78E+00 1.2335E+04 e25chof+ch3o2<=>e2jf5cho-a+ch3o2h 3.30E-01 3.78E+00 1.2335E+04 e25chof+c3h3<=>e2jf5cho-a+c3h4-p 1.60E+12 0.0 15100.0 e25chof+c3h3<=>e2jf5cho-a+c3h4-a 1.60E+12 0.0 15100.0 e25chof+c4h5-n<=>e2jf5cho-a+c4h6 1.60E+12 0.00 15100.0 e25chof+c5h5<=>e2jf5cho-a+c5h6 1.60E+12 0.0 11100.0 e25chof+c3h5-a<=>e2jf5cho-a+c3h6 1.60E+12 0.0 15100.0 e25chof+c6h5o<=>e2jf5cho-a+c6h5oh 5.43E+12 0.00 20923.0 ho2+e2jf5cho-a=>dcho25f+ch3+oh 5e+12 0.0 0.0 ch3o2+e2jf5cho-a=>dcho25f+ch3+ch3o 5e+12 0.0 0.0 e2jf5cho-a=>2co+p13de1j 7.70E+13 0.157 40189.1 c2h2+c3h5-s<=>p13de1j 3.19e+10 0.0 6955.066922 e25chof+h<=>e2f+hco 2.21E+05 2.33 -1180.95 e25chof+h<=>f2cho+c2h5 2.21E+05 2.33 -1180.95 !-----------------------------------------------------------------------------! !---------------------2-ETHYLFURAN--------------------------------------------! !-----------------------------------------------------------------------------! mf22j+ch3<=>e2f 2.5e+13 0.0 0.0 !h45de3o 2.47E+11 0.659 68712.0 !h23de1o 2.47E+11 0.659 68712.0 !h45de3o 2e+13 0.0 0.0 !p1y+co 4.15E+11 0.48793 4.41E+04 !p1y 2e+13 0.0 0.0 !e2f2j-a+h2 6.47E+06 2.08 2543.74 ! e2f+ch3<=>e2f2j-a+ch4 2.26E+03 2.89 5765.92 ! e2f+oh<=>e2f2j-a+h2o 2.55E+01 3.68 574.01 ! e2f+o2<=>e2f2j-a+ho2 3.30E+12 0.00 32708.22 ! e2f+o<=>e2f2j-a+oh 3.10E+11 0.00 347.43 ! e2f+ho2<=>e2f2j-a+h2o2 3.97E+00 3.57 8962.94 ! e2f+ch3o2<=>e2f2j-a+ch3o2h 1.32E+00 3.57 8962.94 ! e2f+c3h3<=>e2f2j-a+c3h4-p 1.60E+12 0.0 15100.0 ! e2f+c3h3<=>e2f2j-a+c3h4-a 1.60E+12 0.0 15100.0 ! e2f+c4h5-n<=>e2f2j-a+c4h6 1.60E+12 0.00 15100.0 ! e2f+c5h5<=>e2f2j-a+c5h6 1.60E+12 0.0 11100.0 ! e2f+c3h5-a<=>e2f2j-a+c3h6 1.60E+12 0.0 15100.0 ! e2f+c6h5o<=>e2f2j-a+c6h5oh 5.43E+12 0.00 20923.0 ! !!** Abstraction from R-C2H5 @ PRIMARY SITE ! e2f+h<=>e2f2j-p+h2 2.91E+04 2.7 6450 ! e2f+ch3<=>e2f2j-p+ch4 7.55E-02 3.6 7154 ! e2f+oh<=>e2f2j-p+h2o 8.75E+08 1 1586 ! e2f+o2<=>e2f2j-p+ho2 5.00E+12 0 52340 ! e2f+o<=>e2f2j-p+oh 9.40E+12 0 7850 ! e2f+ho2<=>e2f2j-p+h2o2 3.40E+00 3.6 1.72E+04 ! e2f+ch3o2<=>e2f2j-p+ch3o2h 1.13E+00 3.6 1.72E+04 !!** RADICAL DECOMPOSITION h+v2f<=>e2f2j-a 1.06E+12 0.51 1230 !e2f2j-p 2.50E+11 0.51 2620 !e2f2j-p 8.80E+03 2.48 6.130E03 !furan+c2h5 2.21E+05 2.33 -1180.95 !ch2chchco+c2h5 1.34E+36 -6.42 20568.19 ! !-----------------------------------------------------------------------------! !---------------------VINYLFURANS---------------------------------------------! !-----------------------------------------------------------------------------! !! 2-METHYL-5-VINYLFURAN m2v5f<=>hpt145te3o 2.47E+11 0.659 68712.0 !hpt346te2o 2.47E+11 0.659 68712.0 !hpt145te3o 2E+13 0.0 0.0 !hpt346te2o 2E+13 0.0 0.0 !mf2+c2h3 2.21E+05 2.33 -1180.95 !v2f+ch3 2.21E+05 2.33 -1180.95 !c4h6+c2h3co 1.34E+36 -6.42 20568.19 !h145te3o 2.47E+11 0.659 68712.0 !h235te1o 2.47E+11 0.659 68712.0 !h145te3o 2E+13 0.0 0.0 !co+p1y4e 4.15E+11 0.48793 4.41E+04 !p1y4e 2E+13 0.0 0.0 !furan+c2h3 2.21E+05 2.33 -1180.95 !mf25ch2ooj 6.58E+31 -6.38 6649.22 !mf25cho+oh 1.46e+13 0.0 48074 !mf25cho+h 2.11E+14 0.0 0.0 !mf25j+ch2o 1.19E+14 0.0 0.0 !dmf252oh3j 2.21E+004 2.45 -7.251e+03 !dmf252oh3j 2.99E+04 2.34 6911.35 !h3e2o5oh5j 2.43E+12 0.25 22810.6 !h25o3j 4.27E+07 1.49E+00 2.91E+04 !h25o3j 1.07E+03 2.80E+00 4.43E+03 !h25o3j 4.24E+11 0.51 1230 !h3e2o5oh5j 4.24E+11 0.51 3000 !mf25oh 1E+14 0.0 0.0 !p23de1o1oh 2.47E+11 0.659 68712.0 !p34de2o5oh 2.47E+11 0.659 68712.0 !c4h6-1+co2 4.15E+11 0.48793 4.41E+04 !p34de2o5oh 2e+13 0.0 0.0 !c#ccjoh 3.87E+52 -13.30 20178.06 !ch3cho+h> !!** ABSTRACTION FROM ALCOHOLIC GROUP mf25oh+o2<=>mf25oj+ho2 1.0e+13 0.0 38800.0 ! mf25oh+h<=>mf25oj+h2 1.2e+14 0.0 12400.0 ! mf25oh+o<=>mf25oj+oh 1.3e+13 0.0 2900.0 ! mf25oh+oh<=>mf25oj+h2o 1.4e+8 1.4 -960.0 ! mf25oh+ho2<=>mf25oj+h2o2 1.0e+12 0.0 10000.0 ! mf25oh+ch3<=>mf25oj+ch4 1.8e+11 0.0 7700.0 ! mf25oj<=>p3e25o5j 9.50E+12 0.26 4.09E+04 !p3e25o5j 6.81E+04 2.34 1.94E+03 !f2oh+ch3 2.21E+05 2.33 -1180.95 !mf2+oh 2.21E+05 2.33 -1180.95 !c4h6+hoco 1.34E+36 -6.42 20568.19 !ch3co+c2h3cho 1.34E+36 -6.42 20568.19 !h+h3e25o1j 5.76E+14 0.33 95557.6 !mvjk-p+ch3co 1.99E+24 -2.18 100695.4 !h3e25o1j+h2 9.80E+05 2.43 5.16E+03 ! h3e25o+oh<=>h3e25o1j+h2o 1.25E+05 2.483 4.45E+02 ! h3e25o+ho2<=>h3e25o1j+h2o2 1.70E+13 0 2.05E+04 ! h3e25o+ch3<=>h3e25o1j+ch4 3.96E+11 0 9.78E+03 ! h3e25o+o2<=>h3e25o1j+ho2 6.04E+13 0 5.35E+04 ! h3e25o+o<=>h3e25o1j+oh 5.14E+11 0.211 4.89E+03 ! h3e25o+ch3o2<=>h3e25o1j+ch3o2h 1.70E+13 0 2.05E+04 ! !!** RADICAL DECOMPOSITION mvjk-p+ch2co<=>h3e25o1j 9.45E+02 2.67 6850 !h3e15o1j 8.84E+44 -9.263 38106.5472 !h3e15o1j 6.81E+04 2.34 1.94E+03 !p3e2o 1E+13 0.0 0.0 !p3e2o 1E+13 0.0 0.0 !p3e2o 2e+13 0.0 0.0 !p3e2o 2e+13 0.0 0.0 !p3e2o 2e+13 0.0 0.0 !p3e2o1j-c2+h2 4.900E+05 2.43 5.160E+03 ! p3e2o+oh <=>p3e2o1j-c2+h2o 6.250E+04 2.48 4.450E+02 ! p3e2o+o <=>p3e2o1j-c2+oh 2.565E+11 0.21 4.890E+03 ! p3e2o+ch3 <=>p3e2o1j-c2+ch4 1.980E+11 0.00 9.784E+03 ! p3e2o+o2 <=>p3e2o1j-c2+ho2 3.015E+13 0.00 51.59E+03 ! p3e2o+ho2 <=>p3e2o1j-c2+h2o2 8.500E+12 0.00 2.046E+04 ! p3e2o+ch3o2<=>p3e2o1j-c2+ch3o2h 2.833E+12 0.00 2.046E+04 ! !! ABSTRACTION C5 p3e2o+ho2 <=>p4e2o3j-c2+h2o2 2.700e+004 2.500 12340.0 !p4e2o3j-c2+h2 1.730e+005 2.500 2492.0 !p4e2o3j-c2+h2o 1.970e+006 2.200 540.0 !p4e2o3j-c2+oh 5.240e+011 0.700 5884.0 !p4e2o3j-c2+ho2 4.000e+012 0.000 41.99E+03 ! p3e2o+ch3 <=>p4e2o3j-c2+ch4 2.210e+000 3.500 5675.0 !p4e2o3j-c2+c2h6 1.000e+011 0.000 9800.0 !p4e2o3j-c2+ch3o2h 3.240e+011 0.000 14900.0 !tmf2253j 2.99E+04 2.34 6911.35 tmf2253j<=>h4e2o3j5m 2.43E+12 0.25 23810.6 h4e2o3j5m<=>h5e2o4j5m 1.42E+09 1.2 33961.2 h5e2o4j5m<=>ch3co+b13de2m 3.60E+13 0.41 32303.9 !-----------------------------------------------------------------------------! !---------------------2-METHYLFURAN SUBMECHANISM------------------------------! !--------- K.P. Somers, J.M. Simmie, F. Gillespie, U. Burke, J. Connolly, ---! !--------- W.K. Metcalfe, F. Battin-Leclerc, P. Dirrenberger, O. Herbinet, ---! !--------- P.-A. Glaude, H.J. Curran, ---! !--------- Proc. Combust. Inst. 34 (1) (2013) 225–232. --------------------! !--------- K.P. Somers, J.M. Simmie, W.K. Metcalfe, H.J. Curran, -------------! !--------- Phys. Chem. Chem. Phys. 2014, 16, 5349-5367 --------------------! !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! !---------------------UNIMOLECULAR DECOMPOSITION------------------------------! !-----------------------------------------------------------------------------! mf2 <=> p23de1o-t 9.541E+11 0.411 71420 ! p34de2o-t 1.671E+12 0.367 69776 ! ch3co+c3h3 1.518E+25 -2.48 78734.3 ! ch2co+c3h4-p 5.456E+09 1.098 69285 PLOG / 1.00E-02 9.561E+85 -21.57 106694.0 /!RRKM ChemRate 900-2000 K PLOG / 1.00E-01 2.048E+76 -18.47 104322.0 /!RRKM ChemRate 900-2000 K PLOG / 1.00E+00 2.688E+62 -14.22 98759.40 /!RRKM ChemRate 900-2000 K PLOG / 2.50E+00 1.396E+56 -12.33 95815.20 /!RRKM ChemRate 900-2000 K PLOG / 1.00E+01 2.646E+46 -9.44 90900.10 /!RRKM ChemRate 900-2000 K PLOG / 1.00E+02 1.016E+31 -4.93 82324.00 /!RRKM ChemRate 900-2000 K !******************** !!** 5-->4 H Shift * !******************** mf2 = mf2acar5 2.26E+10 0.99 64556.18 ! f2j+ch3 1.0 1.0 1.0 plog / 1.000e-003 2.080e+070 -16.59 128248. / !FIT FROM: 800-2250 K ERROR IN FIT: 6% plog / 1.000e-002 7.670e+075 -17.75 135391. / !FIT FROM: 800-2250 K ERROR IN FIT: 4% plog / 1.000e+000 2.850e+060 -12.67 132825. / !FIT FROM: 800-2250 K ERROR IN FIT: 10% plog / 2.000e+000 4.450e+055 -11.24 130405. / !FIT FROM: 800-2250 K ERROR IN FIT: 11% plog / 1.000e+001 1.570e+045 -8.17 124712. / !FIT FROM: 800-2250 K ERROR IN FIT: 11% plog / 2.000e+001 5.610e+041 -7.17 122741. / !FIT FROM: 800-2250 K ERROR IN FIT: 11% plog / 5.000e+001 3.910e+038 -6.25 120902. / !FIT FROM: 800-2250 K ERROR IN FIT: 11% plog / 1.000e+002 1.480e+037 -5.84 120065. / !FIT FROM: 800-2250 K ERROR IN FIT: 10% !**************************************************************************************************************************** ! MF22J: FURYL RADICAL (C5H5O) * !**************************************************************************************************************************** mf2 <=> mf22j+h 3.37E+15 -0.01 87487.9 !High Pressure Limit used in ChemRate PLOG / 1.00E-02 2.886E+92 -22.81 127594.0 /!RRKM ChemRate 900-2000 K PLOG / 1.00E-01 1.064E+87 -20.85 128912.0 /!RRKM ChemRate 900-2000 K PLOG / 1.00E+00 1.416E+65 -14.34 117910.0 /!RRKM ChemRate 900-2000 K PLOG / 2.50E+00 2.149E+55 -11.48 112302.0 /!RRKM ChemRate 900-2000 K PLOG / 1.00E+01 1.629E+41 -7.39 103833.0 /!RRKM ChemRate 900-2000 K PLOG / 1.00E+02 1.970E+24 -2.53 93216.6 /!RRKM ChemRate 900-2000 K !!** UNIMOLECULAR DECOMPOSITION mf22j = p34de1o2j-c1 1.38E+13 0.30 40697.86 ! !!** ABSTRACTIONS FROM R-CH3 mf2+h = mf22j+h2 10.72E+04 2.730 3547.15 ! mf2+ch3 = mf22j+ch4 6.05E-03 4.290 4479.15 ! mf2+o2 = mf22j+ho2 2.80E+03 3.30 35251.00 ! mf2+o = mf22j+oh 6.30E+11 0.000 3000.00 ! mf2+oh = mf22j+h2o 1.02E+04 3.130 2156.00 ! mf2+ho2 = mf22j+h2o2 9.90E-01 3.780 12335.00 ! mf2+ch3o2 = mf22j+ch3o2h 3.30E-01 3.780 12335.00 ! !! ESTIMATES BASED ON TOLUENE/PROPENE mf2+c3h3 = mf22j+c3h4-a 3.90E+12 0.000 11500.00 ! mf22j+ch3o2 = mf22oj+ch3o 5e+12 0.0 0.0 f2cho+h = mf22oj 4.0e+12 0.0 7056.0 ! !-----------------------------------------------------------------------------! !---------------------O+2-METHYLFURAN RADICAL---------------------------------! !-----------------------------------------------------------------------------! mf22j+o<=>f2cho+h 2.11E+14 0.0 0.0 !f2j+ch2o 1.19E+14 0.0 0.0 ! p23de1o5oh 9.541E+11 0.411 71420 plog / 0.01 1.488E+85 -20.759 114631.0 / !K.P Somers analogy to 2-methylfuran carbene decomposition plog / 0.10 1.171E+71 -16.496 108469.0 / !K.P Somers analogy to 2-methylfuran carbene decomposition plog / 1.00 4.796E+50 -10.562 96612.2 / !K.P Somers analogy to 2-methylfuran carbene decomposition plog / 2.50 1.753E+42 -8.136 91303.7 / !K.P Somers analogy to 2-methylfuran carbene decomposition plog / 10.0 5.652E+30 -4.848 83844.3 / !K.P Somers analogy to 2-methylfuran carbene decomposition plog / 100 1.058E+18 -1.223 75335.2 / !K.P Somers analogy to 2-methylfuran carbene decomposition p23de1o5oh = b1y4oh+co 1.177E+12 0.395 44833.6 !K.P Somers analogy to 2-methylfuran carbene decomposition ch2oh+c3h3 = b1y4oh 1e+13 0.0 0.0 !K.P Somers estimate hmfuran <=> p34de2o1oh 1.671E+12 0.367 69776 plog / 0.01 3.431E+83 -20.224 112259.0 / !K.P Somers analogy to 2-methylfuran carbene decomposition plog / 0.10 1.067E+69 -15.867 105585.0 / !K.P Somers analogy to 2-methylfuran carbene decomposition plog / 1.00 7.405E+48 -10.012 93699.4 / !K.P Somers analogy to 2-methylfuran carbene decomposition plog / 2.50 5.030E+40 -7.666 88525.6 / !K.P Somers analogy to 2-methylfuran carbene decomposition plog / 10.0 5.253E+29 -4.526 81366.5 / !K.P Somers analogy to 2-methylfuran carbene decomposition plog / 100 6.065E+17 -1.128 73366.8 / !K.P Somers analogy to 2-methylfuran carbene decomposition c3h3+ohch2cjo= p34de2o1oh 1e+13 0.0 0.0 !K.P Somers estimate ohch2cjo = co+ch2oh 8.009E+12 0.00 14055.60 ! mf23j+h 1.0 1.0 1.0 plog / 1.000e-003 6.980e+057 -13.60 133148. / !FIT FROM: 800-2250 K ERROR IN FIT: 4% plog / 1.000e-002 4.310e+064 -15.15 139373. / !FIT FROM: 800-2250 K ERROR IN FIT: 4% plog / 1.000e+000 1.500e+063 -13.93 146384. / !FIT FROM: 800-2250 K ERROR IN FIT: 9% plog / 2.000e+000 1.700e+059 -12.73 144768. / !FIT FROM: 800-2250 K ERROR IN FIT: 11% plog / 1.000e+001 1.910e+049 -9.77 139839. / !FIT FROM: 800-2250 K ERROR IN FIT: 14% plog / 2.000e+001 4.970e+045 -8.71 137895. / !FIT FROM: 800-2250 K ERROR IN FIT: 15% plog / 5.000e+001 2.040e+042 -7.72 136002. / !FIT FROM: 800-2250 K ERROR IN FIT: 15% plog / 1.000e+002 5.700e+040 -7.27 135117. / !FIT FROM: 800-2250 K ERROR IN FIT: 15% !!** ABSTRACTION mf2+h = mf23j+h2 1.53E+08 1.86 19208.27 ! mf2+oh = mf23j+h2o 5.50E+02 3.33 8795.41 ! mf2+ch3 = mf23j+ch4 1.04E+02 3.18 16442.09 ! mf2+o2 = mf23j+ho2 1E+13 0.0 70.88E3 ! mf23j = p23de1o4j 1.1E+13 0.306 31.215E+3 p23de1o4j = co+chcchch3 1.28E+13 0.69 2.50E+04 ! !**************************************************************************************************************************** ! MF24J * !**************************************************************************************************************************** mf2 <=> mf24j+h 1.0 1.0 1.0 plog / 1.000e-003 7.870e+057 -13.61 132999. / !FIT FROM: 800-2250 K ERROR IN FIT: 4% plog / 1.000e-002 5.260e+064 -15.17 139278. / !FIT FROM: 800-2250 K ERROR IN FIT: 4% plog / 1.000e+000 1.050e+063 -13.88 146136. / !FIT FROM: 800-2250 K ERROR IN FIT: 9% plog / 2.000e+000 1.130e+059 -12.67 144501. / !FIT FROM: 800-2250 K ERROR IN FIT: 11% plog / 1.000e+001 1.230e+049 -9.70 139552. / !FIT FROM: 800-2250 K ERROR IN FIT: 14% plog / 2.000e+001 3.190e+045 -8.65 137606. / !FIT FROM: 800-2250 K ERROR IN FIT: 15% plog / 5.000e+001 1.320e+042 -7.66 135713. / !FIT FROM: 800-2250 K ERROR IN FIT: 15% plog / 1.000e+002 3.700e+040 -7.21 134829. / !FIT FROM: 800-2250 K ERROR IN FIT: 15% mf2+h = mf24j+h2 1.37E+08 1.88 19275.84 ! mf2+oh = mf24j+h2o 5.50E+02 3.33 8795.41 ! mf2+ch3 = mf24j+ch4 1.31E+02 3.19 16565.30 ! mf2+o2 = mf24j+ho2 1E+13 0.0 70.88E3 ! mf24j = p34de2o5j 1.1E+13 0.306 31.215E+3 ch2co+c3h3 = p34de2o5j 9.45e+02 2.67 6850 ! ch3+chcchco = p34de2o5j 2.59E+07 1.44E+00 1.01E+04 !**************************************************************************************************************************** ! MF25J * !**************************************************************************************************************************** !!** UNIMOLECULAR DECOMPOSITION !* C-C FISSION dmf25 = mf25j+ch3 2.072E+20 -1.0368 115072.1 !REV: 1e+13 0.0 0.0 !!* C-H FISSION mf2(+m) = mf25j+h(+m) 4.5240e+016 -0.292 1.2050e+05 ! LOW / 2.6740E+113 -26.280 1.4748E+05 / ! TROE / 3.2957E-02 1.6377E+01 1.7413E+13 8.9813E+03 / ! mf2 <=> mf25j+h 1.0 1.0 1.0 plog / 1.000e-003 5.640e+057 -13.55 132983. / !FIT FROM: 800-2250 K ERROR IN FIT: 4% plog / 1.000e-002 3.810e+064 -15.11 139269. / !FIT FROM: 800-2250 K ERROR IN FIT: 4% plog / 1.000e+000 7.280e+062 -13.82 146114. / !FIT FROM: 800-2250 K ERROR IN FIT: 9% plog / 2.000e+000 7.830e+058 -12.61 144478. / !FIT FROM: 800-2250 K ERROR IN FIT: 11% plog / 1.000e+001 8.420e+048 -9.64 139528. / !FIT FROM: 800-2250 K ERROR IN FIT: 14% plog / 2.000e+001 2.190e+045 -8.59 137582. / !FIT FROM: 800-2250 K ERROR IN FIT: 15% plog / 5.000e+001 9.070e+041 -7.60 135689. / !FIT FROM: 800-2250 K ERROR IN FIT: 15% plog / 1.000e+002 2.550e+040 -7.15 134805. / !FIT FROM: 800-2250 K ERROR IN FIT: 15% !!** ABSTRACTION FROM C-5 mf2+h = mf25j+h2 1.03E+08 1.94 19550.07 ! mf2+oh = mf25j+h2o 4.15E+02 3.42 9584.13 ! > mf2+ch3 = mf25j+ch4 1.54E+02 3.20 16686.52 ! mf2+o2 = mf25j+ho2 1E+13 0.0 70.88E3 ! !!** RING OPENING mf25j = p13de1o4j 1.023E+14 0.0 2.69E+04 ! p13de1o4j = c3h4-p+hcco 3.48E+12 0.85 3.13E+04 ! h+p134te1o = p13de1o4j 4.24E+11 0.51 1230 ! p13de1o4j+o2 = p3e25o5j+o 3.810e+017 -1.360 5580.0 p13de1o4j+ho2 = p3e25o5j+oh 2.000e+013 0.000 0.0 !!** ABSTRACTION OF O FROM HO2 mf25j+ho2 = mf25oj+oh 5.0e+12 0.0 0.0 !ANALOGY TO C6H5+X<=>C6H5O+Y da costa et al. !Int J Chem Kinet 35: 503-524, 2003 mf25j+o2 = mf25oj+o 2.6e+13 0.0 6120.0 !ANALOGY TO C6H5+X<=>C6H5O+Y Frank et al. !Symp (Int) Combust, [Proc] 1994, 25, 833. !**************************************************************************************************************************** ! H ADDITION AT C-2 IN MF2 * !**************************************************************************************************************************** !! HPLS=> mf2+h = mf22h 2.10E+08 1.57 1796.43 !! HPLS=> mf22h = furan+ch3 9.23E+12 0.38 31471.29 !! HPLS=> mf22h = p3e1o2j-c1 3.85E+13 -0.09 24275.64 !! HPLS=> p3e1o2j-c1 = p3e1o2j-c2 2.61E+11 0.58 5385.31 !! HPLS=> p3e1o2j-c2 = p2e1o1j 2.49E+03 2.59 24315.38 !! HPLS=> !! HPLS=> !! HPLS=> !! LOWER ENERGY PATHWAY !! HPLS=> mf22h = p3e1o2j-c3 3.85E+13 -0.09 21865.16 !! HPLS=> p3e1o2j-c3 = p3e1o2j-c4 2.33E+12 0.26 8787.40 !! HPLS=> p3e1o2j-c4 = p2e1o1j 3.77E+05 2.03 26707.97 !! HPLS=> p2e1o1j = co+c4h71-1 1.19E+15 0.26 25938.92 !! HPLS=> !! HPLS=> !! FORMATION OF 1,3-BUTADIENE !! HPLS=> p3e1o2j-c1 = p3e1o2j-t1 9.21E+10 0.53 7618.92 !! HPLS=> p3e1o2j-t1 = p4e1o3j-c1 2.50E-04 4.79 30940.70 !! HPLS=> p4e1o3j-c1 = p4e1o3j-c2 2.18E+10 0.50 1482.45 !! HPLS=> p4e1o3j-c1 = c4h6+hco 2.67E+10 1.20 31783.28 mf2+h = mf22h 2.10E+08 1.57 1796.43 plog / 0.01 9.42E+64 -16.86 22008.58 / ! plog / 0.1 4.08E+65 -16.74 23377.60 / ! plog / 1 1.91E+39 -8.86 8695.83 / ! plog / 2.5 1.53E+38 -8.43 8247.02 / ! plog / 10 6.02E+43 -9.88 11915.51 / ! plog / 100 2.32E+61 -14.59 24262.99 / ! mf2+h = p3e1o2j-c1 1.0 1.0 1.0 plog / 0.01 2.70E+78 -20.34 33227.97 / ! plog / 0.1 6.04E+77 -19.70 36450.58 / ! plog / 1 1.25E+55 -12.72 27382.98 / ! plog / 2.5 3.26E+53 -12.08 28627.27 / ! plog / 10 6.16E+44 -9.38 25899.03 / ! plog / 100 3.31E+30 -5.02 21526.27 / ! mf2+h = p3e1o2j-c2 1.0 1.0 1.0 plog / 0.01 1.39E+75 -19.25 30502.93 / ! plog / 0.1 6.80E+76 -19.31 34923.51 / ! plog / 1 6.02E+54 -12.51 26305.37 / ! plog / 2.5 9.25E+49 -10.96 25363.79 / ! plog / 10 9.05E+41 -8.47 22964.34 / ! plog / 100 1.32E+29 -4.53 19322.81 / ! mf2+h = p3e1o2j-c3 1.0 1.0 1.0 plog / 0.01 2.78E+68 -17.43 23706.10 / ! plog / 0.1 2.14E+73 -18.47 28937.10 / ! plog / 1 6.73E+58 -13.83 24721.91 / ! plog / 2.5 2.87E+55 -12.69 24562.58 / ! plog / 10 1.01E+51 -11.17 24849.92 / ! plog / 100 1.98E+39 -7.45 23482.84 / ! mf2+h = p3e1o2j-c4 1.0 1.0 1.0 plog / 0.01 4.29E+67 -17.15 23481.66 / ! plog / 0.1 1.30E+72 -18.06 28630.20 / ! plog / 1 2.15E+58 -13.63 24825.32 / ! plog / 2.5 2.21E+55 -12.60 24916.67 / ! plog / 10 9.14E+50 -11.10 25254.71 / ! plog / 100 9.96E+38 -7.30 23685.79 / ! mf2+h = p3e1o2j-t1 1.0 1.0 1.0 plog / 0.01 7.53E+72 -18.62 26476.13 / ! plog / 0.1 1.17E+77 -19.39 32693.69 / ! plog / 1 7.07E+58 -13.68 26971.70 / ! plog / 2.5 4.14E+51 -11.46 24430.90 / ! plog / 10 1.98E+45 -9.45 23413.87 / ! plog / 100 3.59E+38 -7.20 24843.44 / ! mf2+h = p4e1o3j-c1 1.0 1.0 1.0 plog / 0.01 3.01E+70 -18.18 32181.40 / ! plog / 0.1 1.20E+91 -23.67 48985.57 / ! plog / 1 1.58E+77 -19.09 48486.41 / ! plog / 2.5 4.57E+69 -16.73 46963.65 / ! plog / 10 4.01E+51 -11.33 39795.26 / ! plog / 100 4.54E+48 -10.01 48245.16 / ! mf2+h = p4e1o3j-c2 1.0 1.0 1.0 plog / 0.01 9.09E+78 -20.71 37094.77 / ! plog / 0.1 6.30E+92 -24.28 49387.75 / ! plog / 1 1.90E+73 -18.04 45934.19 / ! plog / 2.5 1.94E+69 -16.70 46392.52 / ! plog / 10 7.29E+58 -13.45 44651.37 / ! plog / 100 5.86E+13 -0.26 23754.04 / ! mf2+h = furan+ch3 1.0 1.0 1.0 plog / 0.01 5.93E+17 -1.13 10160.32 / ! plog / 0.1 6.31E+15 -0.49 10818.32 / ! plog / 1 6.25E+15 -0.44 12156.46 / ! plog / 2.5 6.28E+15 -0.43 12614.13 / ! plog / 10 7.55E+15 -0.43 13614.49 / ! plog / 100 2.47E+21 -1.92 19574.53 / ! mf2+h = c4h71-1+co 1.0 1.0 1.0 plog / 0.01 3.28E+24 -3.07 13756.34 / ! plog / 0.1 1.22E+31 -4.83 20365.12 / ! plog / 1 3.52E+33 -5.39 25716.56 / ! plog / 2.5 6.30E+31 -4.83 26504.07 / ! plog / 10 1.69E+27 -3.43 27005.57 / ! plog / 100 1.27E+17 -0.43 26869.30 / ! !mf2+h = c4h6++hco 1.0 1.0 1.0 !plog / 100 3.16E+21 -1.47 43388.08 / ! !plog / 10 1.52E+52 -10.34 55296.55 / ! !plog / 2.5 4.08E+52 -10.63 50324.22 / ! !plog / 1.0 9.29E+52 -10.88 46872.90 / ! !plog / 0.1 2.42E+34 -5.81 29573.32 / ! !plog / .01 4.08E+34 -6.02 26366.51 / ! ! mf22h = furan+ch3 9.23E+12 0.38 31471.29 ! mf2+h = mf25h 1.17E+09 1.48 924.05 !! HPLS=> mf25h = p4e2o3j-c1 1.52E+12 0.31 21722.08 !! HPLS=> p4e2o3j-c1 = ch3+ch2chchco 6.01E+14 0.16 50808.73 !! HPLS=> p4e2o3j-c1 = p4e2o3j-c2 3.24E+13 -0.28 6559.75 !! HPLS=> p4e2o3j-c2 = p3e2o1j-c1 3.64E+04 2.25 23800.69 !! HPLS=> p3e2o1j-c1 = p3e2o1j-c2 7.18E+12 -0.16 1788.48 !! HPLS=> p3e2o1j-c2 = ch2co+c3h5-s 4.29E+12 0.56 47076.77 !! HPLS=> p3e2o1j-c2 = c5h73jo12 1.74E+14 -0.42 27540.60 !! HPLS=> c5h73jo12 = p3e1o1j-c2 8.27E+07 1.28 1867.97 !! HPLS=> p3e1o1j-c2 = p3e1o1j-c3 5.08E+07 1.25 -621.99 !! HPLS=> p3e1o1j-c3 = co+c4h71-3 5.84E+10 0.74 6710.77 mf2+h <=> mf25h 1.17E+09 1.48 924.05 plog / 0.01 4.76E+68 -17.25 26291.74 / ! plog / 0.1 9.15E+51 -12.17 18070.79 / ! plog / 1 9.18E+32 -6.58 6260.09 / ! plog / 2.5 5.44E+32 -6.47 5801.62 / ! plog / 10 2.88E+39 -8.30 9788.10 / ! plog / 100 1.09E+60 -13.93 23556.58 / ! mf2+h <=> p4e2o3j-c1 1.0 1.0 1.0 plog / 0.01 2.33E+68 -16.69 25473.84 / ! plog / 0.1 9.96E+60 -14.22 24241.65 / ! plog / 1 2.28E+51 -11.16 21670.45 / ! plog / 2.5 6.26E+48 -10.32 21475.51 / ! plog / 10 6.08E+44 -8.99 21592.60 / ! plog / 100 5.60E+37 -6.72 22140.27 / ! mf2+h <=> p4e2o3j-c2 1.0 1.0 1.0 plog / 0.01 1.17E+72 -17.75 29766.85 / ! plog / 0.1 3.88E+62 -14.68 27047.62 / ! plog / 1 1.83E+53 -11.69 24763.79 / ! plog / 2.5 5.42E+51 -11.14 25266.56 / ! plog / 10 9.73E+47 -9.89 25627.15 / ! plog / 100 1.39E+41 -7.65 26453.47 / ! mf2+h <=> p3e2o1j-c1 1.0 1.0 1.0 plog / 0.01 5.30E+58 -14.38 24545.94 / ! plog / 0.1 2.52E+58 -13.88 27695.56 / ! plog / 1 1.07E+56 -12.76 31267.26 / ! plog / 2.5 3.18E+57 -13.02 34452.27 / ! plog / 10 1.27E+55 -12.07 37351.64 / ! plog / 100 1.53E+40 -7.38 37071.36 / ! mf2+h <=> p3e2o1j-c2 1.0 1.0 1.0 plog / 0.01 2.97E+55 -13.40 21398.75 / ! plog / 0.1 9.84E+56 -13.41 25743.74 / ! plog / 1 1.13E+55 -12.43 29559.91 / ! plog / 2.5 5.76E+55 -12.48 32225.93 / ! plog / 10 5.12E+54 -11.91 36035.43 / ! plog / 100 4.91E+40 -7.48 36344.08 / ! mf2+h <=> ch2chchco+ch3 1.0 1.0 1.0 plog / 0.01 1.07E+39 -6.67 30845.72 / ! plog / 0.1 1.50E+47 -8.88 38568.11 / ! plog / 1 5.03E+47 -8.89 42758.18 / ! plog / 2.5 8.28E+44 -8.04 42836.80 / ! plog / 10 6.18E+36 -5.65 40636.95 / ! plog / 100 1.44E+32 -4.18 44350.81 / ! mf2+h <=> c4h71-3+co 1.0 1.0 1.0 plog / 0.01 1.07E+47 -9.58 29916.83 / ! plog / 0.1 1.48E+51 -10.63 36021.61 / ! plog / 1 5.31E+47 -9.49 38642.73 / ! plog / 2.5 1.28E+43 -8.11 37934.26 / ! plog / 10 4.80E+41 -7.57 41808.79 / ! plog / 100 7.91E+39 -6.79 51713.95 / ! mf25h = p4e2o3j-c1 1.52E+12 0.31 21722.08 !furan+co 3.77E+012 0.87 88195.9104 ! f2cho<=>p23de15o 4.93E+11 0.659 68712.0 !chcch2cho+co 8.3E+11 0.48793 4.41E+04 !chcch2cho 2e+13 0.0 0.0 !c3h4-a+co 4.15E+11 0.48793 4.41E+04 !f2cjo+h2 3.57E+18 -1.57 4230.74 ! f2cho+ch3<=>f2cjo+ch4 5.79E-15 8.56 -246.99 ! f2cho+oh<=>f2cjo+h2o 1.10E+11 0.70 2756.57 ! f2cho+o2<=>f2cjo+ho2 1.34E+17 -2.48 28658.40 ! f2cho+o<=>f2cjo+oh 3.73E+12 0.06 4676.46 ! f2cho+ho2<=>f2cjo+h2o2 7.07E+00 3.81 9250.98 ! f2cho+ch3o2<=>f2cjo+ch3o2h 2.35E+00 3.81 9250.98 ! f2cho+c2h5<=>f2cjo+c2h6 1.3e+12 0.0 7500.0 ! f2cho+c3h5-a<=>f2cjo+c3h6 1.3e+12 0.0 11500.0 ! f2cho+c4h5-i<=>f2cjo+c4h6 1.3e+12 0.0 11500.0 ! f2cho+c4h5-n<=>f2cjo+c4h6 1.3e+12 0.0 7500.0 ! f2cho+c5h5<=>f2cjo+c5h6 1.3e+11 0.0 11500.0 ! !!** RADICAL CONSUMPTION f2cjo<=>f2j+co 4.0e+14 0.0 29500 !furan+hco 2.21E+05 2.33 -1180.95 !ch2chchco+hco 1.34E+36 -6.42 20568.19 !c3h5-s+2co 1.34E+36 -6.42 20568.19 ! f2oh+ch3 = mf22oh3j 2.99E+04 2.34 6911.35 ! mf22oh3j = p3e1o4oh2j 2.43E+12 0.25 22810.6 ! !!** PENT-3-ENE-1-ONE-4-OL-3R !!** H SHIFT (O TO C-2) p3e1o4oh2j = p14o3j 4.27E+07 1.49E+00 2.91E+04 ! hco+mvk = p14o3j 1.07E+03 2.80E+00 4.43E+03 ! !! FORMATION OF P3E25O h+p3e25o<=>p14o3j 4.24E+11 0.51 1230 !p3e1o4oh2j 4.24E+11 0.51 3000 ! f2oj+ho2 1.0e+13 0.0 38800.0 ! f2oh+h <=> f2oj+h2 1.2e+14 0.0 12400.0 ! f2oh+o <=> f2oj+oh 1.3e+13 0.0 2900.0 ! f2oh+oh <=> f2oj+h2o 1.4e+8 1.4 -960.0 ! f2oh+ho2 <=> f2oj+h2o2 1.0e+12 0.0 10000.0 ! f2oh+ch3 <=> f2oj+ch4 1.8e+11 0.0 7700.0 ! f2oj = b2e14o1j 9.50E+12 0.26 4.09E+04 !P34DE1O2J> co+chchcho = b2e14o1j 6.81E+04 2.34 1.94E+03 ! !! HYDROGEN ATOM ADDITION f2oh+h = furan+oh 2.21E+05 2.33 -1180.95 f2oh+h = co+c3h5o 1.34E+36 -6.42 20568.19 !********************************************************* ! P3E25O: PENT-3-ENE-2,5-DIONE * !********************************************************* ch3+b2e14o1j = p3e25o 1e+13 0.0 0.0 h+p3e25o1j = p3e25o 1e+14 0.0 0.0 h+p3e25o5j = p3e25o 1e+14 0.0 0.0 !!** ABSTRACTION FROM ACETONYL GROUPS p3e25o+h<=>p3e25o1j+h2 9.80E+05 2.43 5.16E+03 ! p3e25o+oh<=>p3e25o1j+h2o 1.25E+05 2.483 4.45E+02 ! p3e25o+ho2<=>p3e25o1j+h2o2 1.70E+13 0 2.05E+04 ! p3e25o+ch3<=>p3e25o1j+ch4 3.96E+11 0 9.78E+03 ! p3e25o+o2<=>p3e25o1j+ho2 6.04E+13 0 5.35E+04 ! p3e25o+o<=>p3e25o1j+oh 5.14E+11 0.211 4.89E+03 ! p3e25o+ch3o2<=>p3e25o1j+ch3o2h 1.70E+13 0 2.05E+04 ! ch2co+chchcho = p3e25o1j 9.45e+02 2.67 6850 ! p3e25o1j = p3e15o1j 8.84E+44 -9.263 38106.5472 !p3e25o5j+h2 1.340e+013 0.000 3300.0 ! p3e25o+o<=>p3e25o5j+oh 5.940e+012 0.000 1868.0 ! p3e25o+oh<=>p3e25o5j+h2o 9.240e+006 1.500 -962.0 ! p3e25o+o2<=>p3e25o5j+ho2 1.005e+013 0.000 40700.0 ! p3e25o+ho2<=>p3e25o5j+h2o2 3.010e+012 0.000 11920.0 ! p3e25o+ch3<=>p3e25o5j+ch4 2.608e+006 1.780 5911.0 ! p3e25o+c2h3<=>p3e25o5j+c2h4 1.740e+012 0.000 8440.0 ! p3e25o+ch3o<=>p3e25o5j+ch3oh 1.000e+012 0.000 3300.0 ! p3e25o+ch3o2<=>p3e25o5j+ch3o2h 3.010e+012 0.000 11920.0 ! !! ADDITION REACTIONS p3e25o+h = mvk+hco 4.24E+11 0.51 1230 ! mf2+oh = mf25oh4j 1.105E+004 2.45 -7.251e+03 ! mf25oh4j = p4e2o5oh3j 2.43E+12 0.25 22810.6 ! p4e2o5oh3j = p25o4j 4.27E+07 1.49E+00 2.91E+04 ! !! FORMATION OF P3E25O h+p3e25o<=>p25o4j 4.24E+11 0.51 1230 !p4e2o5oh3j 4.24E+11 0.51 3000 !f2j+h2o2 1.83E+12 0.00E+00 2.89E+04 furan+ho2<=>f3j+h2o2 1.83E+12 0.00E+00 2.89E+04 f2j+h<=>furan 1e+14 0.0 0.0 f3j+h<=>furan 1e+14 0.0 0.0 furan(+M)<=>furop1(+M) 5.90E+13 0.00 7.00E+04 LOW/ 4.4810E+082 -18.730 8.8700E+04/ TROE/ 9.7102E-03 6.3576E+02 1.4828E+10 4.2980E+03/ furan(+M)<=>c2h2+ch2co(+M) 9.00E+14 0.0 8.23E+04 LOW/ 6.5940E+085 -19.340 1.0252E+05/ TROE/ 1.5622E-01 6.4721E+02 6.4721E+02 4.6875E+03/ furop1(+M)<=>furop2(+M) 2.20E+12 0.00 5.64E+03 LOW/ 7.3850E+008 1.360 -1.4000E+02/ TROE/ 1.1160E-01 3.5222E+02 6.8536E+12 4.9201E+02/ furop1(+M)<=>hco+c3h3(+M) 1.40E+15 0.00 6.91E+04 LOW/ 3.6240E+080 -18.200 8.5090E+04/ TROE/ 4.7223E-01 8.6886E+02 3.0676E+01 4.3605E+03/ furop2(+M)<=>hco+c3h3(+M) 7.90E+14 0.00 6.99E+04 LOW/ 9.6730E+080 -18.310 8.6090E+04/ TROE/ 4.8605E-01 9.0942E+00 9.5453E+02 4.4696E+03/ furop2(+M)<=>co+c3h4-p(+M) 1.70E+13 0.00 4.01E+04 LOW/ 8.1190E+042 -8.230 3.4790E+04/ TROE/ 2.5536E-01 4.0771E+02 1.8261E+03 2.8615E+03/ furan+o2<=>f2j+ho2 2E+13 0.0 70.68E3 furan+o2<=>f3j+ho2 2E+13 0.0 70.88E3 furan+h<=>c4h5o-2 1.37E+05 2.50 3.79E+03 furan+h<=>c4h5o-3 2.58E+09 1.482 2.04E+03 furan+oh<=>c2h3cho+hco 2.7E12 0.0 -1.04E+3 furan+h<=>f2j+h2 7.78E+07 2.00 2.02E+04 furan+h<=>f3j+h2 7.78E+07 2.00 2.02E+04 furan+o<=>f2j+oh 1.2E+11 0.7 8.96E+3 furan+o<=>f3j+oh 1.2E+11 0.7 8.96E+3 furan+oh<=>f2j+h2o 2.2E+6 2.0 2.78E+3 furan+oh<=>f3j+h2o 2.2E+6 2.0 2.78E+3 furan+ch3<=>f2j+ch4 9.60E+13 0.00 2.10E+04 furan+ch3<=>f3j+ch4 9.60E+13 0.00 2.10E+04 f3j<=>f2j 1.5E+13 0.0 67.8E+3 f2j<=>chchchco 1.8E+13 0.341 34.511E+3 f3j<=>chcchcho 1.1E+13 0.306 31.215E+3 f2j+o2<=>c2h3co+co2 4.5E+16 -1.39 1.0E+3 f2j+o2=>chchcho+co+o 3.3E+11 -0.29 10.0E+3 f3j+o2<=>ch2chco+co2 4.5E+16 -1.39 1.0E+3 ch2chco+h<=>ch3chco 1E+14 0.0 0.0 f3j+o2=>c2h2+hco+co+o 3.3E+11 -0.29 10.0E+3 f2j+o<=>chchcho+co 3E+13 0.0 0.0 f3j+o<=>chchcho+co 3E+13 0.0 0.0 c4h5o-2<=>c4h5o-3 3.3E+9 1.0 39.1E+3 c4h5o-2<=>c2h2+ch2cho 8.1E+12 0.246 34.925E+3 c4h5o-3<=>ch2chchcho 1.1E+13 0.085 22.555E+3 c4h5o-2+o2<=>furan+ho2 2.6E+11 0.0 2.5e+3 c4h5o-3+o2<=>furan+ho2 1.6E+12 0.0 15.2e+3 c4h5o-2+o<=>c2h3cho+hco 5.5E+13 0.0 0.0 c4h5o-3+o=>c2h2+ch2o+hco 5.5E+13 0.0 0.0 c4h5o-2+h<=>f23h 1E14 0.0 0.0 c4h5o-3+h<=>f23h 1E14 0.0 0.0 c4h5o-3+h<=>f25h 1E14 0.0 0.0 ch2chchcho+h<=>ch2chch2cho 1e+14 0.0 0.0 ch2chchcho+ch3<=>c5h8o 1.5E13 0.0 0.0 chchchco<=>c2h2+hcco 5.30e15 -0.234 34.234e3 chchchco<=>chcchco+h 8.72e11 0.706 38.68e3 chcchcho<=>co+c3h3 1.46e12 0.345 48.401e3 chcchcho<=>chcchco+h 1.03e12 0.725 51.949e3 chcchcho+h<=>chcch2cho 1.0e14 0.0 0.0 chcchcho+ch3<=>c5h6o 1.5e13 0.0 0.0 chchcho+h<=>c2h3cho 1.0e14 0.0 0.0 c2h2+hco<=>chchcho 6.0e11 0.0 7.7e3 f23h+o2<=>c4h5o-2+ho2 1.4e13 0.0 47.6E+3 f23h+o2<=>c4h5o-3+ho2 1.4e12 0.0 35.6E+3 f25h+o2<=>c4h5o-3+ho2 2.8e12 0.0 35.6E+3 f23h+h<=>c4h5o-2+h2 9.0E6 2.0 5.0E+3 f23h+h<=>c4h5o-3+h2 5.4e+4 2.5 -1.9E+3 f25h+h<=>c4h5o-3+h2 1.1E+5 2.5 -1.9E+3 f23h+o<=>c4h5o-2+oh 2.6E+13 0.0 5.2E+3 f23h+o<=>c4h5o-3+oh 8.8E+10 0.7 3.25E+3 f25h+o<=>c4h5o-2+oh 1.8E+11 0.7 3.25E+3 f23h+oh<=>c4h5o-2+h2o 2.6E+6 2.0 -0.77E+3 f23h+oh<=>c4h5o-3+h2o 3.0E+6 2.0 -1.52E+3 f25h+oh<=>c4h5o-3+h2o 6.0E+6 2.0 -1.52E+3 f23h+ho2<=>c4h5o-2+h2o2 4e+11 0.0 15.5e+3 f23h+ho2<=>c4h5o-3+h2o2 6.4e+3 2.6 12.4e+3 f25h+ho2<=>c4h5o-3+h2o2 1.3e+4 2.6 12.4e+3 f23h+ch3<=>c4h5o-2+ch4 2.0e+11 0.0 9.6e+3 f23h+ch3<=>c4h5o-3+ch4 1.0e+11 0.0 7.3e+3 f25h+ch3<=>c4h5o-3+ch4 2.0e+11 0.0 7.3e+3 f23h+h<=>thf-2j 1.0e+14 0.0 3.26e+3 f23h+h<=>thf-3j 1.0e+14 0.0 3.26e+3 f25h+h<=>thf-3j 1.0e+14 0.0 3.26e+3 f23h+oh=>ch2o+c2h4+hco 2.7E+12 0.0 -1.1E+03 f25h+oh=>ch2o+c2h4+hco 2.7E+12 0.0 -1.1E+03 thf-2j<=>c2h4+ch2cho 2.0e+14 0.005 35.6e+3 thf-3j<=>ch2o+c3h5-a 2.0e+14 0.005 35.6e+3 thf-2j+h<=>thf 1.0e+14 0.0 0.0 thf-3j+h<=>thf 1.0e+14 0.0 0.0 thf+o2<=>thf-2j+ho2 2.8e+13 0.0 47.6e+3 thf+o2<=>thf-3j+ho2 2.8e+13 0.0 47.6e+3 thf+h<=>thf-2j+h2 1.8e+7 2.0 5.0e+3 thf+h<=>thf-3j+h2 1.8e+7 2.0 5.0e+3 thf+o<=>thf-2j+oh 5.2e+13 0.0 5.2e+3 thf+o<=>thf-3j+oh 5.2e+13 0.0 5.2e+3 thf+oh<=>thf-2j+h2o 5.2e+6 2.0 -0.77e+3 thf+oh<=>thf-3j+h2o 5.2e+6 2.0 -0.77e+3 thf+ho2<=>thf-2j+h2o2 8.0e+11 0.0 15.5e+3 thf+ho2<=>thf-3j+h2o2 8.0e+11 0.0 15.5e+3 thf+ch3<=>thf-2j+ch4 4.0e+11 0.0 9.6e+3 thf+ch3<=>thf-3j+ch4 4.0e+11 0.0 9.6e+3 chcch2cho+h=>c3h3+h2+co 4E13 0.0 4.2E+3 chcch2cho+oh=>c3h3+h2o+co 4.2E12 0.0 0.5e+3 chcch2cho+ch3=>c3h3+ch4+co 2.0E-6 5.6 2.5E+3 ch2chch2cho+h<=>c3h5-a+h2+co 4E13 0.0 4.2E+3 ch2chch2cho+oh<=>c3h5-a+h2o+co 4.2E12 0.0 0.5e+3 ch2chch2cho+ch3<=>c3h5-a+ch4+co 2.0E-6 5.6 2.5E+3 c5h6o+h<=>c4h5-i+h2+co 4E13 0.0 4.2E+3 c5h6o+oh<=>c4h5-i+h2o+co 4.2E12 0.0 0.5e+3 c5h6o+ch3<=>c4h5-i+ch4+co 2.0E-6 5.6 2.5E+3 c5h8o+h<=>c4h71-3+h2+co 4E13 0.0 4.2E+3 c5h8o+oh<=>c4h71-3+h2o+co 4.2E12 0.0 0.5e+3 c5h8o+ch3<=>c4h71-3+ch4+co 2.0E-6 5.6 2.5E+3 chcchco(+M)<=>c2h+hcco(+M) 1.080E+20 -0.9714 131859.5 LOW/ 5.1130E+067 -13.550 1.4370E+05/ TROE/ 2.8378E-05 6.7697E+02 4.2686E+01 4.9278E+03/ chcchco+h<=>co+c3h3 7.70374E+13 -0.17131 4183.15059 chcchco+ch3<=>c4h5-n+co 4.769E+04 2.31199 9.468e3 !-----------------------------------------------------------------------------! !--------------------- METHYL VINYL KETONE----------------------------------! !-----------------------------------------------------------------------------! h+mjvk<=>mvk 1e+14 0.0 0.0 !mvk 1e+14 0.0 0.0 !mvk 1e+14 0.0 0.0 !mvk 1e+13 0.0 0.0 !mvk 1e+13 0.0 0.0 !mjvk+h2 4.900E+05 2.43 5.160E+03 ! mvk+oh<=>mjvk+h2o 6.250E+04 2.48 4.450E+02 ! mvk+o<=>mjvk+oh 2.565E+11 0.21 4.890E+03 ! mvk+ch3<=>mjvk+ch4 1.980E+11 0.00 9.784E+03 ! mvk+o2<=>mjvk+ho2 3.015E+13 0.00 4.850E+04 ! mvk+ho2<=>mjvk+h2o2 8.500E+12 0.00 2.046E+04 ! mvk+ch3o2<=>mjvk+ch3o2h 2.833E+12 0.00 2.046E+04 ! !!** ABSTRACTIONS FROM PRIMARY VINYL GROUP mvk+h<=>mvjk-p+h2 2.535e+07 1.93 1.295e+04 ! mvk+oh<=>mvjk-p+h2o 9.0e+05 2.00 2.500e+03 ! mvk+ch3<=>mvjk-p+ch4 3.310e+00 3.70 9.500e+03 ! mvk+o2<=>mvjk-p+ho2 2.000e+13 0.00 6.320e+04 ! mvk+ch3o<=>mvjk-p+ch3oh 6.00e+10 0.00 6.750e+03 ! mvk+ho2<=>mvjk-p+h2o2 1.800e+004 2.500 27620.0 ! mvk+ch3o2<=>mvjk-p+ch3o2h 0.6e+004 2.500 27620.0 ! !!** ABSTRACTIONS FROM SECONDARY VINYL GROUP mvk+ho2<=>mvjk-s+h2o2 9.000e+003 2.500 23590.0 ! mvk+ch3o2<=>mvjk-s+ch3o2h 9.000e+003 2.500 23590.0 ! mvk+h<=>mvjk-s+h2 3.33E+05 2.5 9240.0 ! mvk+o<=>mvjk-s+oh 3.75E+06 1.9 3740.0 ! mvk+oh<=>mvjk-s+h2o 1.55E+06 2.0 430.0 ! mvk+ch3<=>mvjk-s+ch4 5.00E+13 0.0 19800.0 ! mvk+c2h3<=>mvjk-s+c2h4 1.25E+13 0.0 19800.0 ! mvk+c3h3<=>mvjk-s+c3h4-a 2.50E+12 0.0 19500.0 ! mvk+c3h5-a<=>mvjk-s+c3h6 2.50E+12 0.0 19500.0 ! !!** RADICAL ISOMERIZATIONS AND DECOMPOSITIONS mvjk-s<=>mjvk 3.80E+10 0.67 3.41E+04 !mjvk 3.80E+10 0.67 1.30E+04 !mvjk-p 3.56E+10 0.88 4.47E+04 !ch2chch2co 8.84E+44 -9.263 38106.5472 !ch3co+2hco 1.33E+16 -1.08 2751.29 ! mjvk+ho2=>ch2o+oh+c2h3co 1e+13 0.0 0.0 ! !!** ADDITION OF H mvk+h<=>ch2ch2coch3 7.5E+11 0.51 2620 !ch3chcoch3 4.24E+11 0.51 1230 !b3e2oj 2E+12 0.0 7270 !b3e2oj 3.33E+10 0.0 6397 !evk 1e+14 0.0 0.0 !evk 1e+14 0.0 0.0 !evk 1e+14 0.0 0.0 !evk 1e+14 0.0 0.0 !evk 1e+13 0.0 0.0 !evk 2e+13 0.0 0.0 !evk 1e+13 0.0 0.0 !ejvk-p+ho2 3.00E+13 0 52340 ! evk+c3h5-a<=>ejvk-p+c3h6 3.97E+11 0 20500 ! evk+c2h5<=>ejvk-p+c2h6 7.90E+10 0 12300 ! evk+c2h3<=>ejvk-p+c2h4 5.00E+11 0 18000 ! evk+ch3<=>ejvk-p+ch4 4.52E-01 3.6 7154 ! evk+h<=>ejvk-p+h2 1.75E+05 2.7 6450 ! evk+oh<=>ejvk-p+h2o 5.25E+09 1 1586 ! evk+o<=>ejvk-p+oh 5.65E+13 0 7850 ! evk+ho2<=>ejvk-p+h2o2 2.04E+01 3.6 17160 ! evk+ch3o<=>ejvk-p+ch3oh 1.50E+11 0 7000 ! evk+c2h5o<=>ejvk-p+c2h5oh 1.50E+11 0 7000 ! evk+ch3co3<=>ejvk-p+ch3co3h 8.50E+12 0 20460 ! evk+o2cho<=>ejvk-p+ho2cho 8.40E+12 0 20440 ! c2h4+c2h3co<=>ejvk-p 8.80E+03 2.48 6.1E+03 !ejvk-sa+h2 4.24E+06 2.11 3221.70 ! evk+ch3<=>ejvk-sa+ch4 5.74E+11 -0.08 8074.88 ! evk+oh<=>ejvk-sa+h2o 5.02E+02 3.09 -1202.89 ! evk+o2<=>ejvk-sa+ho2 1.74E+13 0.02 45922.68 ! evk+ho2<=>ejvk-sa+h2o2 4.58E+12 0.02 16565.37 ! evk+ch3o2<=>ejvk-sa+ch3o2h 1.52E+12 0.02 16565.37 ! ch3chco+c2h3<=>ejvk-sa 8.80E+03 2.48 6.1E+03 ! ejvk-sa+ho2=>oh+ch3cho+c2h3co 5e+12 0.0 0.0 ! ejvk-sa+ch3o2=>ch3o+ch3cho+c2h3co 5e+12 0.0 0.0 ! !! ABSTRACTION FROM SECONARY VINYLIC SITE evk+h<=>evjk-s+h2 3.33E+05 2.5 9240.0 !evjk-s+oh 3.75E+06 1.9 3740.0 !evjk-s+h2o 1.55E+06 2.0 430.0 !evjk-s+ch4 5.00E+13 0.0 19800.0 !evjk-s+c2h4 1.25E+13 0.0 19800.0 !evjk-s+c3h4-a 2.50E+12 0.0 19500.0 !evjk-s+c3h6 2.50E+12 0.0 19500.0 !evjk-s+h2o2 9.000e+003 2.500 23590.0 !evjk-s+ch3o2h 9.000e+003 2.500 23590.0 !ch2co+co2+c2h5 2.160e+010 0.000 2500.0 !evjk-p+h2 2.535e+07 1.93 1.295e+04 !evjk-p+h2o 9.0e+05 2.00 2.500e+03 !evjk-p+ch4 3.310e+00 3.70 9.500e+03 !evjk-p+ho2 2.000e+13 0.00 6.320e+04 !evjk-p+ch3oh 6.00e+10 0.00 6.750e+03 !evjk-p+h2o2 1.800e+004 2.500 27620.0 !evjk-p+ch3o2h 0.6e+004 2.500 27620.0 !hco+hco+c2h5co 1.70E+29 -5.312 6503.11 !evjk-p 9.45e+02 2.67 6850 !ejvk-sa 3.56E+10 0.88 3.26E+04 !evjk-s 7.85E+11 -0.12 2.24E+04 !evjk-p 7.85E+11 -0.12 2.03E+04 !evjk-s 3.80E+10 0.67 4.41E+04 !evjk-p 3.80E+10 0.67 3.45E+04 !evjk-p 3.56E+10 0.88 4.47E+04 ! LOW / 5.7040E+091 -21.120 9.7970E+04 / TROE / 3.3917E-01 9.0369E+00 9.0890E+02 4.9938E+03 / !-----------------------------------------------------------------------------! !---------------------1-BUTYNE------------------------------------------------! !-----------------------------------------------------------------------------! !!** ISOMERIZATION c4h6-1 = c4h612 2.50E+13 0 6.50E+04 ! c4h6-1 = c3h3+ch3 8.54E+20 -1.32E+00 8.06E+04 PLOG / 1.00E-03 2.69E+86 -21.76 106760. / PLOG / 1.00E-02 5.28E+86 -21.49 109209. / PLOG / 1.00E-01 3.19E+85 -20.80 111311. / PLOG / 1.00E+00 4.99E+81 -19.37 112156. / PLOG / 2.00E+00 6.14E+79 -18.73 111944. / PLOG / 5.00E+00 3.39E+76 -17.68 111166. / PLOG / 1.00E+01 2.73E+73 -16.71 110127. / PLOG / 2.00E+01 5.80E+69 -15.59 108653. / PLOG / 5.00E+01 1.10E+64 -13.86 106014. / PLOG / 1.00E+02 1.41E+59 -12.41 103533. / PLOG / 5.00E+02 6.86E+46 -8.80 96714. / PLOG / 1.00E+03 4.37E+41 -7.29 93664. / c4h6-1(+M) = h+chcchch3(+M) 6.215E+14 -0.0944 85364.7 ! LOW / 2.3070E+090 -20.490 1.0653E+05 / TROE / 1.4252E-01 2.6480E+01 7.9580E+03 7.9159E+03 / c4h6-1(+M) =(+M) h+chcch2ch2 2.082E+17 -0.3835 101197.8 ! LOW / 5.6650E+091 -20.540 1.2265E+05 / TROE / 1.4258E-01 2.0660E+01 4.2385E+03 9.2309E+03 / !!!**ABSTRACTION FROM METHYL GROUP c4h6-1+h = chcch2ch2+h2 6.66E+05 2.54 6.76E+03 ! c4h6-1+oh = chcch2ch2+h2o 5.28E+09 0.97 1.59E+03 ! c4h6-1+ch3 = chcch2ch2+ch4 4.53E-01 3.65 7.15E+03 ! c4h6-1+ho2 = chcch2ch2+h2o2 2.38E+04 2.55 1.65E+04 ! c4h6-1+o = chcch2ch2+oh 9.81E+05 2.43 4.75E+03 ! c4h6-1+o2 = chcch2ch2+ho2 3.00E+13 0.00 5.23E+04 ! !!** ABSTRACTION FROM INTERNAL ALLYLIC SITE c4h6-1+h = chcchch3+h2 1.15E+05 2.50 2.49E+03 ! c4h6-1+oh = chcchch3+h2o 1.31E+06 2.20 5.40E+02 ! c4h6-1+ch3 = chcchch3+ch4 1.47E+00 3.50 5.68E+03 ! c4h6-1+ho2 = chcchch3+h2o2 1.80E+04 2.50 1.23E+04 ! c4h6-1+o = chcchch3+oh 3.49E+11 0.70 5.88E+03 ! c4h6-1+o2 = chcchch3+ho2 2.67E+12 0.00 3.99E+04 ! c4h6-1+oh = ch2co+c2h5 5e-04 4.5 -1e+03 ! c4h6-1+o = hco + c3h5-s 3.2e+12 0.0 2.01e+03 ! !!radical decomposition h+c4h4 = chcchch3 4.24E+11 0.51 1230 ! h+c4h4 = chcch2ch2 2.50E+11 0.51 2620 ! c2h+c2h4 = chcch2ch2 1.76E+04 2.48 6130 ! !-----------------------------------------------------------------------------! !---------------------REACTIONS OF UNSATURATED C4 SPECIES SOMERS--------------! !-----------------------------------------------------------------------------! !!** C4H6 SPECIES c4h612+h<=>c4h71-3 4.000e+13 0.000 1.300e+03 ! c4h4+ch3 = c4h3-n+ch4 1.000e+14 0.0 22800.0 ! c4h5-n = c4h4+h 3.03E+11 0.87 3.93E+04 ! PLOG / 1.00E-03 9.09E+43 -10.5 42341 / PLOG / 1.00E+00 1.02E+51 -11.42 54219 / PLOG / 2.00E+00 6.48E+50 -11.25 55110 / PLOG / 5.00E+00 1.45E+50 -10.93 56082 / PLOG / 1.00E+01 2.03E+49 -10.58 56602 / PLOG / 2.00E+01 1.18E+48 -10.13 56875 / PLOG / 5.00E+01 5.46E+45 -9.34 56745 / PLOG / 1.00E+02 2.35E+43 -8.58 56198 / PLOG / 1.00E+03 8.86E+31 -5.1 51368 / c4h5-n = c2h2+c2h3 1.43E+13 0.98 4.39E+04 ! PLOG / 1.00E-03 1.76E+32 -7.06 39674 / !< PLOG / 1.00E+00 9.04E+44 -9.65 50910 / !< PLOG / 2.00E+00 1.72E+46 -9.89 52690 / !< PLOG / 5.00E+00 3.25E+47 -10.09 54895 / !< PLOG / 1.00E+01 1.22E+48 -10.14 56384 / !< PLOG / 2.00E+01 1.75E+48 -10.06 57645 / !< PLOG / 5.00E+01 4.53E+47 -9.75 58823 / !< PLOG / 1.00E+02 3.16E+46 -9.31 59233 / !< PLOG / 1.00E+03 5.23E+37 -6.53 56791 / !< c4h5-n+o2<=>c2h3cho+hco 1.70E+29 -5.312 6503.11 ! c4h5-n+o2<=>ch2chchcho+o 7.00E+14 -0.611 5262.43 ! c4h5-n+o2=>h+co+c2h3cho 5.19E+15 -1.26 3312.62 ! !-----------------------------------------------------------------------------! !---------------------2-METHYL-1,3-BUTADIENE----------------------------------! !-----------------------------------------------------------------------------! c2h3+c3h5-t = b13de2m 8e+12 0.0 0.0 h+b13de2mj = b13de2m 1e+14 0.0 0.0 !! ABSTRACTIONS FROM ALLYLIC -CH3 b13de2m+ho2 <=> b13de2mj+h2o2 2.700e+004 2.500 12340.0 b13de2m+h <=> b13de2mj+h2 1.730e+005 2.500 2492.0 b13de2m+o2 <=> b13de2mj+ho2 4.000e+012 0.000 39900.0 b13de2m+ch3 <=> b13de2mj+ch4 2.210e+000 3.500 5675.0 b13de2m+ch3o2<=> b13de2mj+ch3o2h 3.240e+011 0.000 14900.0 b13de2m+oh <=> b13de2mj+h2o 1.970e+006 2.200 540.0 c2h3+c3h4-a <=>b13de2mj 9.45e+02 2.67 6850 ! !! HYDROGEN ATOM ADDITIONS AND HO2 OXIDATIONS OF ALLYLIC SITES b13de2m+h <=> b1e2m4j 2.50E+11 0.51 2620 ! b1e2m4j 9.45e+02 2.67 6850 ! b13de2m+h <=> b1e2m3j 4.000e+013 0.000 1300.0 !c4h71-3 c4h612+ch3 <=> b1e2m3j 1.76E+04 2.48 6130 ! b1e3m3j 4.24E+11 0.51 1230 ! b1e3m3j 4.24E+11 0.51 1230 ! b1e3mj 2.50E+11 0.51 2620 ! b1e3mj 9.45e+02 2.67 6850 ! b1e2m3j+ho2 <=> b1e2m3oj+oh 7.000e+012 0.000 -1000.0 ! b1e2m3oj+ch3o 7.000e+012 0.000 -1000.0 ! b1e2m3oj 9.45e+02 2.67 6850 ! b1e2m3j+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 ! ch3+c3h4-p = ic4h7-v 1.400e+032 -7.140 10000.0 !c3h5-s !-----------------------------------------------------------------------------! !--------------------- VINYL KETENE -----------------------------------------! !-----------------------------------------------------------------------------! !!** UNIMOLECULAR DECOMPOSITION c2h3+hcco = ch2chchco 1e+13 0.0 0.0 ! h+chchchco = ch2chchco 5e+13 0.0 0.0 ! h+ch2chcco = ch2chchco 5e+13 0.0 0.0 ! h+ch2cchco = ch2chchco 5e+13 0.0 0.0 ! !!ch3+ch2chchco = c4h71-3+co 4.51E+05 2.12 9.68E+03 !!** VINYL KETENE+H !!ch2chchco+h<=>c3h5-a+co 6.6e+13 -0.02 2740. ! !!dup ! !!ch2chchco+h<=>c3h5-a+co 5.9e6 2.0 1300.0 ! !!dup ! !!**C-4 ADDITION ch2chchco+h<=>ch3chchco 4.24E+11 0.51 1230 ! ch3chchco<=>c3h5-s+co 1.28E+13 0.69 2.50E+04 !!< OLD RATE: 1.00e14 0.0 30000.00 !!**C-3 ADDITION ch2chchco+h<=>ch2ch2chco 2.50E+11 0.51 2620 ! \ c2h4+hcco <=>ch2ch2chco 3.0e+09 0.98 2437 ! ch2chchcho<=>ch3chchco 8.83E+10 0.53 3.04E+04 !!<> !!**C-2 ADDITION ch2chchco+h<=>ch2chch2co 1.25E+11 0.51 2620 ! c2h3+ch2co <=>ch2chch2co 3.0e+09 0.98 2437 ! ch2chch2co <=> c3h5-a+co 1.11E+11 0.64 7440.08 !ch2chchcho 2.50E+11 0.51 4120 ! !!c*ccjc*o+o2<=>c2h3cho+hoco 1.2e+36 -7.25 33600.0 !!** OXIDATION ch2chchco+o=ch2cho+hcco 3.e+8 1.45 -860. !Alzueta et al. !Int J Chem Kinet: 32: 498-522, 2000 ch2chchco+o=c2h3cho+co 3.e+8 1.45 -860. !K.P. Somers, same rate constant as above ch2chchco+o=c3h4-p+co2 3.e+8 1.45 -860. !K.P. Somers, same rate constant as above ch2chchco+oh=c3h5-a+co2 3.0e+12 0 0 !Alzueta et al. !Int J Chem Kinet: 32: 498-522, 2000 ch2chchco+oh=c2h3cho+hco 3.0e+12 0 0 !K.P. Somers, same rate constant as above ch2chchco+oh=ch2cho+ch2co 3.0e+12 0 0 !K.P. Somers, same rate constant as above !! ABSTRACTION REACTIONS ch2chchco+h = ch2chcco+h2 7.01E+14 -0.171 8783.2 !hcco+h2 /2 ch2chchco+o = ch2chcco+oh 5.00E+12 0.000 8000.0 !hcco+oh /2 ch2chchco+oh = ch2chcco+h2o 5.00E+12 0.000 2000.0 !hcco+h2o /2 ch2chchco+h <=>chchchco+h2 2.535e+07 1.93 1.295e+04 ! ch2chchco+oh <=>chchchco+h2o 9.0e+05 2.00 2.500e+03 ! ch2chchco+ch3 <=>chchchco+ch4 3.310e+00 3.70 9.500e+03 ! ch2chchco+o2 <=>chchchco+ho2 2.000e+13 0.00 6.320e+04 ! ch2chchco+ch3o <=>chchchco+ch3oh 6.00e+10 0.00 6.750e+03 ! ch2chchco+ho2 <=>chchchco+h2o2 1.800e+004 2.500 27620.0 ! ch2chchco+ch3o2<=>chchchco+ch3o2h 0.6e+004 2.500 27620.0 ! ch2chchco+ho2 <=>ch2cchco+h2o2 9.000e+003 2.500 23590.0 ! ch2chchco+ch3o2 <=>ch2cchco+ch3o2h 9.000e+003 2.500 23590.0 ! ch2chchco+h <=>ch2cchco+h2 3.33E+05 2.5 9240.0 ! ch2chchco+o <=>ch2cchco+oh 3.75E+06 1.9 3740.0 ! ch2chchco+oh <=>ch2cchco+h2o 1.55E+06 2.0 430.0 ! ch2chchco+ch3 <=>ch2cchco+ch4 5.00E+13 0.0 19800.0 ! ch2chchco+c2h3 <=>ch2cchco+c2h4 1.25E+13 0.0 19800.0 ! ch2chchco+c3h3 <=>ch2cchco+c3h4-a 2.50E+12 0.0 19500.0 ! ch2chchco+c3h5-a<=>ch2cchco+c3h6 2.50E+12 0.0 19500.0 ! ch2chcco = chchchco 3.56E+10 0.88 45756.00 !ch2cho+co+co 1.910e+011 -0.020 1020.0 !oh+co+co ch2chcco+o2=>co2+co+c2h3 4.780e+012 -0.142 1150.0 !co2+co+h chchchco+o2 => hco+hco+hcco 1e+11 0.0 0.0 ! ch2o+co+hcco 1e+11 0.0 0.0 ! c6h6+h+h 5.6e+20 -2.54 1696.9 !ziegler et al. j. anal.apply.pyrolysis 73 212-230 (2005) c3h4-a+c3h3 = c6h6+h 1.4e+12 0.0 9990.4 !ziegler et al. j. anal.apply.pyrolysis 73 212-230 (2005) c3h3+c3h3 = c6h5+h 5.000e+12 0.0 0.0 !laskin et al. ijck 32 589-614 2000 c3h3+c3h3 = c6h6 2.000e+12 0.0 0.0 !laskin et al. ijck 32 589-614 2000 c3h3+c4h6 = c6h5ch3+h 6.53e+5 1.28 -4611.0 !laskin et al. ijck 32 589-614 2000 c4h6+c2h3 = c6h6+h2+h 5.62e+11 0.0 3240. !laskin et al. ijck 32 589-614 2000 c4h5-n+c2h2 = c6h6+h 1.60e+16 -1.33 5400. !laskin et al. ijck 32 589-614 2000 c4h5-n+c2h3 = c6h6+h2 1.84e-13 7.07 -3611. !laskin et al. ijck 32 589-614 2000 c4h5-n+c4h4 = c6h5c2h3+h 3.160e+11 0.0 600. !laskin et al. ijck 32 589-614 2000 c4h5-i+c4h4 = c6h5c2h3+h 5.000e+14 0.0 25000. !laskin et al. ijck 32 589-614 2000 c4h5-2+c2h2 = c6h6+h 5.00e+14 0.00 25000.0 !laskin et al. ijck 32 589-614 2000 c4h5-2+c2h4 = c5h6+ch3 5.00e+14 0.000 25000.0 !laskin et al. ijck 32 589-614 2000 c4h5-2+c4h4 = c6h5c2h3+h 5.00e+14 0.0 25000. !laskin et al. ijck 32 589-614 2000 l-c6h4+h = c6h5 1.70e+78 -19.72 31400. !laskin et al. ijck 32 589-614 2000 l-c6h4+h = c-c6h4+h 1.40e+54 -11.70 34500. !laskin et al. ijck 32 589-614 2000 l-c6h4+h = c6h3+h2 1.33e+06 2.53 9240.0 !laskin et al. ijck 32 589-614 2000 l-c6h4+oh = c6h3+h2o 3.10e+06 2.0 430.0 !laskin et al. ijck 32 589-614 2000 c-c6h4+h = c6h5 2.40e+60 -13.66 29500. !laskin et al. ijck 32 589-614 2000 c4h3-i+ch3 = c5h6 1.0e+12 0.0 0.0 !ziegler et al. j. anal.apply.pyrolysis 73 212-230 (2005) c4h3-n+c2h2 = l-c6h4+h 2.50e+14 -0.56 10600. !laskin et al. ijck 32 589-614 2000 c4h3-n+c2h2 = c6h5 9.60e+70 -17.77 31300. !laskin et al. ijck 32 589-614 2000 c4h3-n+c2h2 = c-c6h4+h 6.90e+46 -10.01 30100. !laskin et al. ijck 32 589-614 2000 !!**C6H4/C6H3 c6h2+h = c6h3 1.10e+30 -4.92 10800.0 !laskin et al. ijck 32 589-614 2000 c6h3+h = c4h2+c2h2 2.80e+23 -2.55 10780.0 !laskin et al. ijck 32 589-614 2000 c6h3+h = l-c6h4 3.40e+43 -9.01 12120.0 !laskin et al. ijck 32 589-614 2000 c6h3+h = c6h2+h2 3.00e+13 0.00 0.0 !laskin et al. ijck 32 589-614 2000 c6h3+oh = c6h2+h2o 4.00e+12 0.00 0.0 !laskin et al. ijck 32 589-614 2000 c4h2+c2h = c6h2+h 9.60e+13 0.0 0.0 !laskin et al. ijck 32 589-614 2000 c4h2+c2h = c6h3 4.50e+37 -7.68 7100.0 !-----------------------------------------------------------------------------! !---------------------TOLUENE MECHANISM METCALFE------------------------------! !-----------------------------------------------------------------------------! !based on hp lim of addition reaction from klippenstein !proc. combust. inst 31 (2007) 221-229 c6h5ch3(+m) = c6h5ch2+h(+m) 2.78e+15 0.17 9.1168e+04 low/1.00e+98 -22.855 9.9882e+04/ troe/6.547194e-02 1.511253e+01 9.999996e+09 7.596123e+07/ !based on hp lim of addition reaction from klippenstein !proc. combust. inst 31 (2007) 221-229 c6h5ch3(+m) = c6h5+ch3(+m) 1.95e+27 -3.16 1.07447e+05 low/1.00e+98 -22.966 1.2208e+05/ troe/7.054562e-01 9.999989e+09 4.599180e+02 8.213938e+09/ !oehschlager c&f (2006)195-208 c6h5ch3+o2 = c6h5ch2+ho2 2.18e+7 2.5 46045.0 ! !baulch,d.l.; cobos,c.j. !evaluated kinetic data for combusion modelling. supplement i !j. phys. chem. ref. data 23, 847-1033 (1994) c6h5ch3+ho2 = c6h5ch2+h2o2 3.97e+11 0.00 14069.38 !oehlschlaeger, j. phys. chem. a, vol. 110, no. 32, 2006 c6h5ch3+h = c6h5ch2+h2 6.47e+0 3.98 3384.0 !takamasa seta, masakazu nakajima, and akira miyoshi !j. phys. chem. a, 2006, 110 (15), 5081-5090 c6h5ch3+oh = c6h5ch2+h2o 1.770e+05 2.39 -602.0 !hoffmann,a.; klatt,m.; wagner,h.gg. !z. phys. chem. (neue folge) 168, 1-12 (1990) c6h5ch3+o = c6h5ch2+oh 6.3e+11 0.0 0.0 !2 parameter fit to available rate data on nist kinetic data base (online) c6h5ch3+ch3 = c6h5ch2+ch4 2.939e+11 0.0 9245.0 !Sakai et al !Proceedings of the Combustion Institute 32 (2009) 411-418 c6h5ch3+hco = c6h5ch2+ch2o 3.77E+13 0.0 23787.4 !3 parameter fit from nist online data base. very limited data set. !c6h5ch3+c6h5 = c6h6+c6h5ch2 2.68e-01 3.95 877.06 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch3+c2h3 = c6h5ch2+c2h4 4.0e+12 0.0 8000.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch3+c3h5-a = c6h5ch2+c3h6 1.6e+12 0.0 15100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch3+c3h3 = c6h5ch2+c3h4-p 1.6e+12 0.0 15100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch3+c4h5-i = c6h5ch2+c4h6 1.6e+12 0.0 15100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch3+c4h5-n = c6h5ch2+c4h6 1.6e+12 0.0 15100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch3+c5h5 = c6h5ch2+c5h6 1.6e+12 0.0 11100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch3+c6h5 = c6h5ch2+c6h6 7.9e+13 0.0 12000.0 !Sakai et al !Proceedings of the Combustion Institute 32 (2009) 411-418 c6h5ch3+c6h5o=c6h5ch2+c6h5oh 5.43E+12 0.00 20923.0 !TST,SAKAI !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch3+c6h4ch3 = c6h5ch2+c6h5ch3 7.9e+13 0.0 12000.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch3+oc6h4ch3 = c6h5ch2+hoc6h4ch3 1.6e+11 0.0 15100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch3+c6h5ch2oo = c6h5ch2+bzcooh 4.0e+11 0.0 14000.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch3+c6h5ch2o = c6h5ch2+c6h5ch2oh 1.6e+11 0.0 11100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch3+hoc6h4ch2 = c6h5ch2+hoc6h4ch3 1.6e+11 0.0 15100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 !Bounaceur likened this rates to benzene. I have corrected the !A-factor by *5/6 to account for one position missing c6h5ch3+h = c6h4ch3+h2 5.0e+8 1.0 16800.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 !Bounaceur likened this rates to benzene. I have corrected the !A-factor by *5/6 to account for one position missing c6h5ch3+o = c6h4ch3+oh 1.66e+13 0.0 14700.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 !Bounaceur likened this rates to benzene. I have corrected the !A-factor by *5/6 to account for one position missing c6h5ch3+oh = c6h4ch3+h2o 1.33e+8 1.42 1450.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 !Bounaceur likened this rates to benzene. I have corrected the !A-factor by *5/6 to account for one position missing c6h5ch3+ho2 = c6h4ch3+h2o2 3.33e+11 0.0 28900.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 !Bounaceur likened this rates to benzene. I have corrected the !A-factor by *5/6 to account for one position missing c6h5ch3+ch3 = c6h4ch3+ch4 1.6e+12 0.0 15000.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch3+o = oc6h4ch3+h 1.7e+13 0.0 3600.0 !takamasa seta, masakazu nakajima, and akira miyoshi !j. phys. chem. a, 2006, 110 (15), 5081-5090 !benzene A-factor *5/6 to account for one position missing c6h5ch3+oh = hoc6h4ch3+h 110.0 3.25 5590.0 !ellis, c.; scott, m.s.; walker, r.w., !combust. flame 132, 291-304 (2003) c6h5ch3+h = c6h6+ch3 9.494e+05 2.00 944.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch2 = c5h5+c2h2 6.0e+13 0.0 70000.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch2 = c3h3+c4h4 2.0e+14 0.0 83600.0 !Sakai et al !Proceedings of the Combustion Institute 32 (2009) 411-418 c6h5ch2+o = c6h5cho+h 2.11E+14 0.0 0.0 !SAKAI !Sakai et al !Proceedings of the Combustion Institute 32 (2009) 411-418 c6h5ch2+o = c6h5+ch2o 1.19E+14 0.0 0.0 !SAKAI !hippler, h.; reihs, c.; troe, j., !symp. int. combust. proc., 23 37-43, 1991 c6h5ch2+oh = c6h5ch2oh 2.0e13 0.0 0.0 !da silva et al. !Proceedings of the Combustion Institute 32 (2009) 287-294 !c6h5ch2+ho2 = bzcooh 3.37e+11 0.02 -3460.0 !300 < t < 700 K !c6h5ch2+ho2 = bzcooh 3.70e+37 -16.33 -67470.0 !700 < t < 2000 K !c6h5ch2+ho2 = c6h5ch2o+oh 7.48e-2 4.92 2500.0 !300 < t < 800 K !c6h5ch2+ho2 = c6h5ch2o+oh 1.19e+9 1.03 -2250.0 !800 < t < 2000 K !wkm !3 param fit to the two expressions above, !creates errors but not important. c6h5ch2+ho2 = bzcooh 6.75E+44 -17.47518 -45232.0 !wkm !Chosen to improve agreement with high pressure shock tube experiments !Shen et al. Proceedings of the Combustion Institute 32 (2009) 165-172 !approximately a factor of 2 increase on da silva's number above (800 - 2000) c6h5ch2+ho2 = c6h5ch2o+oh 1.0e+13 0.0 0.0 !ergut et al !Combustion and Flame 144 (2006) 757-772 c6h5ch2+ch3 = c6h5c2h5 1.19e+13 0.0 221.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h4ch3+o2 = oc6h4ch3+o 2.6e13 0.0 6100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h4ch3+o2 = o-c6h4o2+ch3 3.0e+13 0.0 9000.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h4ch3+h = c6h5ch3 1.0e+14 0.0 0.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h4ch3+h = c6h5ch2+h 1.0e+13 0.0 0.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h4ch3+o = oc6h4ch3 1.0e+14 0.0 0.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h4ch3+oh = hoc6h4ch3 1.0e+13 0.0 0.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h4ch3+ho2 = oc6h4ch3+oh 5.0e+12 0.0 0.0 !murakami et al. !J. Phys. Chem. A 2007, 111, 13200-13208 !The other pathways were not included as the dissociation is dominant !throughout the regime (~95%) c6h5ch2oo(+m) = c6h5ch2+o2(+m) 4.17000E+36 -7.06798E+00 3.22350E+04 low / 1.79700E-06 5.40000E+00 -7.63000E+03/ troe /6.114198E-01 9.999806E+09 1.037924E+00 1.786062E+09/ !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch2oo+h = bzcooh 1.0e+14 0.0 0.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch2oo+ho2 = bzcooh+o2 2.0e+11 0.00 0.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch2oo+c6h5ch2oo = c6h5ch2oh+c6h5cho+o2 1.4e+10 0.0 -720.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch2oo+c6h5ch2oo = c6h5ch2o+c6h5ch2o+o2 6.3e+10 0.0 -720.0 !wkm !estimated c6h5ch2o+oh = bzcooh 2.0e13 0.0 0.0 !Sakai et al !Proceedings of the Combustion Institute 32 (2009) 411-418 !!!!!!!!!!!!!!pressure dependance!!!!!!!!!!!!!!!!!!! !c6h5ch2o = c6h5cho+h 2.73E+09 0.0 7289.0 !SAKAI,1ATM !c6h5ch2o = c6h5+ch2o 3.29E+08 0.0 10268.0 !SAKAI,1ATM c6h5ch2o = c6h5cho+h 1.99E+13 0.0 18728.0 !SAKAI,HPLIMIT c6h5ch2o = c6h5+ch2o 8.55E+13 0.0 26017.0 !SAKAI,HPLIMIT !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch2o+o2 = c6h5cho+ho2 6.0e+10 0.0 1600.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 oc6h4ch3 = c6h6+co+h 7.6e+11 0.0 43800.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 oc6h4ch3+h = hoc6h4ch3 1.0e+14 0.0 0.0 !Sakai et al !Proceedings of the Combustion Institute 32 (2009) 411-418 c6h5ch2+c6h5ch2 = c14h14 5.00E+12 0.0 454.0 !OEHLSCHLAEGER2005 !Sakai et al !Proceedings of the Combustion Institute 32 (2009) 411-418 c14h14 = c14h13+h 1.00E+16 0.0 83660.0 !OEHLSCHLAEGER2005 !Sakai et al !Proceedings of the Combustion Institute 32 (2009) 411-418 c14h14+h = c14h13+h2 3.16E+12 0.0 0.0 !OEHLSCHLAEGER2005 !Sakai et al !Proceedings of the Combustion Institute 32 (2009) 411-418 c14h14+o2 = c14h13+ho2 2.80E+12 0.0 35000.0 !OEHLSCHLAEGER2005 !Sakai et al !Proceedings of the Combustion Institute 32 (2009) 411-418 c14h14+o = c14h13+oh 8.40E+11 0.0 -2000.0 !OEHLSCHLAEGER2005 !Sakai et al !Proceedings of the Combustion Institute 32 (2009) 411-418 c14h14+oh = c14h13+h2o 7.00E+09 1.0 -1100.0 !OEHLSCHLAEGER2005 !Sakai et al !Proceedings of the Combustion Institute 32 (2009) 411-418 c14h14+ho2 = c14h13+h2o2 5.40E+11 0.0 12000.0 !OEHLSCHLAEGER2005 !Sakai et al !Proceedings of the Combustion Institute 32 (2009) 411-418 c14h14+ch3 = c14h13+ch4 2.20E+12 0.0 9100.0 !OEHLSCHLAEGER2005 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c14h14+c3h5-a = c14h13+c3h6 2.2e+12 0.0 9100.0 !Sakai et al !Proceedings of the Combustion Institute 32 (2009) 411-418 c14h14+c6h5ch2 = c14h13+c6h5ch3 2.20E+11 0.0 9100.0 !OEHLSCHLAEGER2005 !Sakai et al !Proceedings of the Combustion Institute 32 (2009) 411-418 c14h14+c6h5 = c14h13+c6h6 1.06E+14 0.0 9949.0 !BOUNACEUR2005,TABLEV ESTIMATED AA !Sakai et al !Proceedings of the Combustion Institute 32 (2009) 411-418 c14h14+c6h5o = c14h13+c6h5oh 5.43E+12 0.0 20923.0 !EQUAL TO C6H5CH3+C6H5O !Sakai et al !Proceedings of the Combustion Institute 32 (2009) 411-418 c14h13 = c14h12+h 7.90E+15 0.0 51864.0 !OEHLSCHLAEGER2005 !Sakai et al !Proceedings of the Combustion Institute 32 (2009) 411-418 c14h13+o2 = c6h5cho+c6h5ch2o 3.94E+50 -11.5 4.225E+04 !C2H5+O2,A-FACTOR*(4/5) !Sakai et al !Proceedings of the Combustion Institute 32 (2009) 411-418 c14h13+ho2 = c6h5ch2+c6h5cho+oh 1.920E+13 0.0 0.0 !EQUAL TO C2H5+HO2 !Sakai et al !Proceedings of the Combustion Institute 32 (2009) 411-418 c14h12+o2 = ho2+c14h11 4.00E+13 0.0 58200.0 !EQUAL TO C2H4+O2=C2H3+HO2 !Sakai et al !Proceedings of the Combustion Institute 32 (2009) 411-418 c14h12+h = c14h11+h2 8.42E-03 4.62 2583.0 !EQUAL TO C2H4+H=C2H3+H2 !Sakai et al !Proceedings of the Combustion Institute 32 (2009) 411-418 c14h12+oh = c14h11+h2o 2.02E+13 0.0 5955.0 !EQUAL TO C2H4+OH=C2H3+H2O !Sakai et al !Proceedings of the Combustion Institute 32 (2009) 411-418 c14h12+o = c6h5co+c6h5ch2 7.95E+03 1.66 657.4 ! !Sakai et al !Proceedings of the Combustion Institute 32 (2009) 411-418 c14h11 => c6h5+c2h+c6h5 1.074E+25 -2.217 88474.6 ! !Sakai et al !Proceedings of the Combustion Institute 32 (2009) 411-418 c14h11+o2 = c6h5co+c6h5cho 1.70E+29 -5.31 6500.0 !EQUAL TO C2H3+O2=CH2O+HCO !wkm !estimated c14h12+o = c14h11+oh 4.2e+11 0.0 -1940.0 !wkm !estimated c14h12+ho2 = c14h11+h2o2 2.7e+11 0.0 11640.0 !wkm !estimated c14h12+ch3 = c14h11+ch4 1.1e+12 0.0 8827.0 !wkm !estimated c14h12+c3h5-a = c14h11+c3h6 1.1e+12 0.0 8827.0 !wkm !estimated c14h12+c6h5o = c14h11+c6h5oh 5.43E+12 0.0 20923.0 !wkm !estimated c14h12+c6h5ch2 = c14h11+c6h5ch3 1.1e+11 0.0 8827.0 !wkm !low t chem of bibenzyl !wkm !estimated c14h13+o2 = c14h13oo 8.0e+12 0.0 0.0 !wkm !estimated c14h13+ho2 = c14h13o+oh 7.0e+12 0.0 -1000.0 !wkm !estimate from LLNL n-heptane c6h5ch2+c6h5cho = c14h13o 1.0e+11 0.0 12900.0 !c7h15o-4=nc3h7cho+nc3h7 !wkm !estimated c14h13ooh+c6h5ch2 = c14h13oo+c6h5ch3 1.44e+10 0.0 17700.0 !wkm !estimate from LLNL n-heptane c14h13oo+ho2 = c14h13ooh+o2 1.750E+10 0.0 -3.275E+03 !c7h15o2-1+ho2=c7h15o2h-1+o2 !wkm !estimate from LLNL n-heptane c14h13oo+h2o2 = c14h13ooh+ho2 2.400E+12 0.0 1.000E+04 !h2o2+c7h15o2-1=ho2+c7h15o2h-1 !wkm !estimated c14h13o+oh = c14h13ooh 2.0e+13 0.0 0.0 !wkm !estimated from methods described in Curran's n-heptane !C&F 114: 149-177 (1998) c14h13oo = c14h12ooh 2.59e+12 0.0 21374.0 !wkm !estimate from LLNL n-heptane c14h12+ho2 = c14h12ooh 1.0e+11 0.0 10530.0 !wkm !estimate from LLNL n-heptane c14h12ooh+o2 = c14h12o2h-1o2 8.0e+12 0.0 0.0 !wkm !estimate from LLNL n-heptane c14h12o2h-1o2 = c14h11o-1o2h+oh 1.295e+12 0.0 18374.0 !wkm !estimate from LLNL n-heptane c14h11o-1o2h = c6h5cho+c6h5co+oh 1.0e+16 0.0 43000.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5cho = c6h5co+h 4.0e+15 0.0 83700.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5cho+o2 = c6h5co+ho2 7.0e+11 0.0 39500.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5cho+h = c6h6+hco 5.8e+13 0.0 8100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5cho+h = c6h5co+h2 4.0e+13 0.0 3200.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5cho+o = c6h5co+oh 6.0e+12 0.0 1800.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5cho+oh = c6h5co+h2o 7.8e+12 0.0 0.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5cho+ho2 = c6h5co+h2o2 3.0e+12 0.0 11000.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5cho+ch3 = c6h5co+ch4 2.0e-6 5.6 1500.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5cho+c2h5 = c6h5co+c2h6 1.3e+12 0.0 7500.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5cho+c3h5-a = c6h5co+c3h6 1.3e+12 0.0 11500.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5cho+c4h5-i = c6h5co+c4h6 1.3e+12 0.0 11500.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5cho+c4h5-n = c6h5co+c4h6 1.3e+12 0.0 7500.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5cho+c5h5 = c6h5co+c5h6 1.3e+11 0.0 11500.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5cho+c6h5 = c6h5co+c6h6 1.3e+11 0.0 11500.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5cho+c6h5ch2 = c6h5co+c6h5ch3 1.3e+11 0.0 11500.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5cho+c6h5o = c6h5co+c6h5oh 1.3e+11 0.0 11500.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5cho+oc6h4ch3 = c6h5co+hoc6h4ch3 1.3e+11 0.0 11500.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5cho+hoc6h4ch2 = c6h5co+hoc6h4ch3 1.3e+11 0.0 11500.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5co = c6h5+co 4.0e+14 0.0 29500.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch3+o2 = oc6h4ch3+ho2 1.0e+13 0.0 38900.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch3+o2 = hoc6h4ch2+ho2 2.1e+12 0.0 39700.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch3+h = c6h5oh+ch3 5.8e+13 0.0 8100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch3+h = oc6h4ch3+h2 1.2e+14 0.0 12400.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch3+o = oc6h4ch3+oh 1.3e+13 0.0 2900.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch3+oh = oc6h4ch3+h2o 1.4e+8 1.4 -960.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch3+ho2 = oc6h4ch3+h2o2 1.0e+12 0.0 10000.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch3+ch3 = oc6h4ch3+ch4 1.8e+11 0.0 7700.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch3+c6h5 = oc6h4ch3+c6h6 4.9e+12 0.0 4400.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch3+c5h5 = oc6h4ch3+c5h6 4.9e+11 0.0 9400.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch3+c3h5-a = oc6h4ch3+c3h6 4.9e+11 0.0 9400.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch3+c4h5-i = oc6h4ch3+c4h6 4.9e+11 0.0 9400.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch3+c4h5-n = oc6h4ch3+c4h6 4.9e+11 0.0 9400.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch3+c6h5o = oc6h4ch3+c6h5oh 4.9e+11 0.0 9400.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch3+h = hoc6h4ch2+h2 1.2e+14 0.0 8400.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch3+o = hoc6h4ch2+oh 6.3e+11 0.0 0.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch3+oh = hoc6h4ch2+h2o 5.2e+9 1.0 870.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch3+ho2 = hoc6h4ch2+h2o2 4.0e+11 0.0 14000.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch3+ch3 = hoc6h4ch2+ch4 1.6e+12 0.0 11100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch3+c3h5-a = hoc6h4ch2+c3h6 1.6e+12 0.0 15100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch3+c3h3 = hoc6h4ch2+c3h4-p 1.6e+12 0.0 15100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch3+c4h5-i = hoc6h4ch2+c4h6 1.6e+12 0.0 15100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch3+c4h5-n = hoc6h4ch2+c4h6 1.6e+12 0.0 11100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch3+c5h5 = hoc6h4ch2+c5h6 1.6e+11 0.0 15100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch3+c6h5 = hoc6h4ch2+c6h6 7.9e+13 0.0 12000.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch3+c6h5o = hoc6h4ch2+c6h5oh 1.6e+11 0.0 15100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch3+c6h4ch3 = oc6h4ch3+c6h5ch3 7.9e+13 0.0 12000.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch3+oc6h4ch3 = hoc6h4ch2+hoc6h4ch3 1.6e+11 0.0 15100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch3+c6h5ch2oo = hoc6h4ch2+bzcooh 4.0e+11 0.0 14000.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch3+c6h5ch2o = hoc6h4ch2+c6h5ch2oh 1.6e+11 0.0 11100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch2+o2 = hoc6h4ch2oo 4.6e+11 0.0 -380.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch2+o2 = hoc6h4ch2o+o 6.3e+12 0.0 40000.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch2+h = hoc6h4ch3 1.0e+14 0.0 0.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch2+ho2 = hoc6h4ch2ooh 5.0e+12 0.0 0.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch2+ch3 = c6h5oh+c2h4 5.0e+12 0.0 0.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch2oo = hoc6h4cho+oh 3.4e+9 1.0 37500.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch2o = hoc6h4cho+h 2.0e+13 0.0 27500.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4ch2o+o2 = hoc6h4cho+ho2 6.0e+10 0.0 1600.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4cho+h = hoc6h4co+h2 4.0e+13 0.0 3200.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4cho+o = hoc6h4co+oh 6.0e+12 0.0 1800.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4cho+oh = hoc6h4co+h2o 7.8e+12 0.0 0.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4cho+ho2 = hoc6h4co+h2o2 3.0e+12 0.0 11000.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4cho+ch3 = hoc6h4co+ch4 2.0e-6 5.6 1500.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 hoc6h4co = c6h5o+co 4.0e+14 0.0 29500.0 !wkm !estimated hoc6h4ch2o+oh = hoc6h4ch2ooh 2.0e+13 0.0 0.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch2oh+o2 = c6h5choh+ho2 1.4e+12 0.0 34000.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch2oh+o2 = c6h5ch2o+ho2 2.0e+14 0.0 41400.0 !!<< EA = -13.50 KCAL in Reverse, 41400 IN FORWARD> !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch2oh+h = c6h6+ch2oh 5.8e+13 0.0 8100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch2oh+h = c6h5choh+h2 8.0e+13 0.0 6400.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch2oh+o = c6h5choh+oh 4.2e+11 0.0 -2000.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch2oh+oh = c6h5choh+h2o 3.9e+9 1.0 -1100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch2oh+ho2 = c6h5choh+h2o2 2.7e+11 0.0 12000.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch2oh+ch3 = c6h5choh+ch4 1.1e+12 0.0 9100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch2oh+c3h3 = c6h5choh+c3h4-p 1.1e+12 0.0 13100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch2oh+c3h5-a = c6h5choh+c3h6 1.1e+12 0.0 13100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch2oh+c4h5-i = c6h5choh+c4h6 1.1e+12 0.0 13100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch2oh+c4h5-n = c6h5choh+c4h6 1.1e+12 0.0 13100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch2oh+c5h5 = c6h5choh+c5h6 1.1e+12 0.0 9100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch2oh+c6h5 = c6h5choh+c6h6 5.2e+13 0.0 10000.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch2oh+c6h5o = c6h5choh+c6h5oh 1.1e+11 0.0 13100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch2oh+c6h5ch2 = c6h5choh+c6h5ch3 1.1e+11 0.0 13100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch2oh+c6h4ch3= c6h5choh+c6h5ch3 5.2e+13 0.0 10000.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch2oh+oc6h4ch3 = c6h5choh+hoc6h4ch3 1.1e+11 0.0 13100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch2oh+hoc6h4ch2 = c6h5choh+hoc6h4ch3 1.1e+11 0.0 13100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch2oh+c6h5ch2o = c6h5choh+c6h5ch2oh 1.1e+11 0.0 9100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5choh = c6h5cho+h 2.0e+14 0.0 23300.0 !ergut et al !Combustion and Flame 144 (2006) 757-772 c6h5c2h5+h = c6h6+c2h5 1.20e+13 0.0 5100.0 !ergut et al !Combustion and Flame 144 (2006) 757-772 c6h5c2h5+h = c6h5chch3+h2 3.97e+2 3.44 3120.0 !ergut et al !Combustion and Flame 144 (2006) 757-772 c6h5c2h5+oh = c6h5chch3+h2o 5.17e+9 1.0 870.0 !ergut et al !Combustion and Flame 144 (2006) 757-772 c6h5c2h5+o2 = c6h5chch3+ho2 1.81e+12 0.0 39740.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5c2h5+o2 = c6h5ch2ch2+ho2 1.2e+13 0.0 49000.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5c2h5+o = c6h5chch3+oh 3.9e+9 1.0 -1100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5c2h5+ho2 = c6h5chch3+h2o2 2.7e+11 0.0 12000.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5c2h5+ch3 = c6h5chch3+ch4 1.1e+12 0.0 9100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5c2h5+c3h5-a = c6h5chch3+c3h6 1.1e+12 0.0 13100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5c2h5+c4h5-i = c6h5chch3+c4h6 1.1e+12 0.0 13100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5c2h5+c4h5-n = c6h5chch3+c4h6 1.1e+12 0.0 13100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5c2h5+c5h5 = c6h5chch3+c5h6 1.1e+12 0.0 9100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5c2h5+c6h5o = c6h5chch3+c6h5oh 1.1e+12 0.0 13100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5c2h5+c6h5ch2 = c6h5chch3+c6h5ch3 1.1e+12 0.0 13100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5c2h5+oc6h4ch3 = c6h5chch3+hoc6h4ch3 1.1e+11 0.0 13100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5c2h5+hoc6h4ch2 = c6h5chch3+hoc6h4ch3 1.1e+11 0.0 13100.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5c2h5+h = c6h5ch2ch2+h2 2.8e+7 2.0 7700.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5c2h5+o = c6h5ch2ch2+oh 5.1e+13 0.0 7800.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5c2h5+oh = c6h5ch2ch2+h2o 2.7e+6 2.0 400.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5c2h5+ho2 = c6h5ch2ch2+h2o2 6.0e+11 0.0 17000.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5c2h5+ch3 = c6h5ch2ch2+ch4 0.3 4.0 8200.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch2ch2 = c6h5c2h3+h 1.6e+13 0.0 43500.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch2ch2 = c2h4+c6h5 7.1e+14 0.0 43500.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5chch3+o2 = c6h5c2h3+ho2 7.0e+11 0.0 15000.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch2ch2+o2 = c6h5c2h3+ho2 1.5e+12 0.0 5000.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5chch3+ho2 = c6h5cho+ch3+oh 5.0e+12 0.0 0.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5ch2ch2+ho2 = c6h5ch2+ch2o+oh 5.0e+12 0.0 0.0 !ergut et al !Combustion and Flame 144 (2006) 757-772 c6h5c2h5 = c6h5chch3+h 2.51e+15 0.0 81262.0 !ergut et al !Combustion and Flame 144 (2006) 757-772 c6h5chch3 = c6h5c2h3+h 3.16e+13 0.0 50669.0 !ergut et al !Combustion and Flame 144 (2006) 757-772 c6h5c2h3 = c6h6+c2h2 1.58e+11 0.0 58440.0 !ergut et al !Combustion and Flame 144 (2006) 757-772 c6h5+c2h4 = c6h5c2h3+h 2.51e+12 0.0 6200.0 !ergut et al !Combustion and Flame 144 (2006) 757-772 c6h5c2h3+o = c6h5+ch2cho 3.5e+13 0.0 2832.0 !ergut et al !Combustion and Flame 144 (2006) 757-772 c6h5c2h3+h = c6h5cch2+h2 3.23e+7 2.095 15842.0 !ergut et al !Combustion and Flame 144 (2006) 757-772 c6h5c2h3+oh = c6h5cch2+h2o 2.11e+13 0.0 4571.0 !ergut et al !Combustion and Flame 144 (2006) 757-772 c6h5cch2+o2 = c6h5o+ch2co 1.88e+12 0.0 7469.0 !ergut et al !Combustion and Flame 144 (2006) 757-772 c6h5cch2+h = c6h5c2h3 1.11e+16 -0.817 690.0 !ergut et al !Combustion and Flame 144 (2006) 757-772 c6h5+c2h2 = c6h5cch2 1.10e+41 -8.61 18152.0 !ergut et al !Combustion and Flame 144 (2006) 757-772 c6h5c2h3+h = c6h5chch+h2 5.07e+7 1.93 12951.0 !ergut et al !Combustion and Flame 144 (2006) 757-772 c6h5c2h3+oh = c6h5chch+h2o 2.02e+13 0.0 5955.0 !ergut et al !Combustion and Flame 144 (2006) 757-772 c6h5c2h3+o = c6h5chch+oh 7.55e+06 1.91 3736.0 !ergut et al !Combustion and Flame 144 (2006) 757-772 c6h5+c2h2 = c6h5chch 6.7e+34 -7.04 10987.0 !bounaceur et al !Int J Chem Kinet 37: 25-49, 2005 c6h5c2h3+o2 = c6h5cch2+ho2 2.0e+13 0.0 57900.0 !!****************************************************************** !! REACTIONS OF BENZENE * !!****************************************************************** !wang et al. !C&F, 110: 173. 1994 c6h5+h(+m) = c6h6(+m) 1.0e+14 0.0 0.0 low / 6.6e+75 -16.3 7000.0 / troe / 1.0 0.1 584.9 6113.0 / h2 /2.0/ h2o /6.0/ ch4 /2.0/ co /1.5/ co2 /2.0/ !Emdee et al. !J. Phys. Chem. 1992, 96, 2151-2161 c6h6+o2 = c6h5+ho2 6.30e+13 0.0 60000.0 !Alzueta et al. !ijck 32: 498-522 (2000) c6h6+o = c6h5o+h 2.2e+13 0.0 4530.0 !Alzueta et al. !ijck 32: 498-522 (2000) c6h6+o = c6h5+oh 2.0e13 0.0 14700.0 !Emdee et al. !J. Phys. Chem. 1992, 96, 2151-2161 c6h6+h = c6h5+h2 2.50e+14 0.0 16000.0 !estimated c6h6+ch3 = c6h5+ch4 7.32e+12 0.0 18920.0 !estimated c6h6+ho2 = c6h5+h2o2 5.5e+12 0.0 28900.0 !chen&boz !j. phys. chem. a 108: 4632 - 4652 2004 c6h6+oh = c6h5+h2o 1.20 4.1 -301.0 !takamasa seta, masakazu nakajima, and akira miyoshi !j. phys. chem. a, 2006, 110 (15), 5081-5090 c6h6+oh = c6h5oh+h 132.0 3.25 5590.0 !Chaos et al. !paper E26 5th US Combustion meeting (western states) 2007 c6h5 => h+c4h2+c2h2 4.3e+12 0.62 77294. !Chaos et al. !paper E26 5th US Combustion meeting (western states) 2007 c6h5+ch2o = c6h6+hco 8.55e+4 2.19 38.0 !Chaos et al. !paper E26 5th US Combustion meeting (western states) 2007 c6h5+ch2o = c6h5cho+h 2.91e+4 2.09 -411.0 !Chaos et al. !paper E26 5th US Combustion meeting (western states) 2007 c6h5+hco = c6h6+co 8.55e+4 2.19 38.0 !da costa et al. !Int J Chem Kinet 35: 503-524, 2003 c6h5+ho2 = c6h5o+oh 5.0e+12 0.0 0.0 !Frank et al. !Symp (Int) Combust, [Proc] 1994, 25, 833. c6h5+o2 = c6h5o+o 2.6e+13 0.0 6120.0 !Frank et al. !Symp (Int) Combust, [Proc] 1994, 25, 833. c6h5+o2 = o-c6h4o2+h 3.0e+13 0.0 8980.0 !da silva and bozzelli !j phys chem 112: 3566-3575 c6h5+o2 = c6h5oo 1.86e+13 -0.22 -711.0 !da silva and bozzelli !j phys chem 112: 3566-3575 c6h5oo = c6h5o+o 1.27e+15 -0.246 38536.0 !Chaos et al. !paper E26 5th US Combustion meeting (western states) 2007 c6h5oo+c6h5ch3 = c6h5ooh+c6h5ch2 4.0e+11 0.0 14000.0 !wkm !estimated c6h5o+oh = c6h5ooh 2.0e+13 0.0 0.0 !Chaos et al. !paper E26 5th US Combustion meeting (western states) 2007 c6h5oo+c6h5oh = c6h5ooh+c6h5o 1.33e+11 0.0 14000.0 !wkm !estimated c6h5+c2h5 = c6h5c2h5 5.0e+12 0.0 0.0 !wkm !estimated c6h5+c2h3 = c6h5c2h3 5.0e+12 0.0 0.0 !!****************************************************************** !! REACTIONS OF PHENOL * !!****************************************************************** !!** UNIMOLECULAR DECOMPOSITION c6h5o+h(+m)=c6h5oh(+m) 2.0e+14 0.0 0.0 !wkm low /1.0e+94 -21.84 13880. / !reduced from 2.5e+14 troe /0.043 304.2 60000. 5896.4 / !Emdee et al. !J. Phys. Chem. 1992, 96, 2151-2161 c6h4oh+h = c6h5oh 1.0e+14 0.0 0.0 ! !xu and lin !j phys chem 110 1672-1677 2006 !wkm !A factor *0.5 to fit pyrolysis data c6h5oh = c5h6+co 4.31e15 -0.61 74115. !!** ABSTRACTION: FORMATION OF C6H5O c6h5oh+o2 = c6h5o+ho2 1.0e+13 0.0 38800.0 !da costa et al. !Int J Chem Kinet 35: 503-524, 2003 c6h5oh+h = c6h5o+h2 1.2e+14 0.0 12400.0 ! c6h5oh+o = c6h5o+oh 1.3e+13 0.0 2900.0 ! c6h5oh+oh = c6h5o+h2o 1.4e+8 1.4 -960.0 ! c6h5oh+ho2 = c6h5o+h2o2 1.0e+12 0.0 10000.0 ! c6h5oh+ch3 = c6h5o+ch4 1.8e+11 0.0 7700.0 ! c6h5oh+c6h5 = c6h5o+c6h6 4.9e+12 0.0 4400.0 ! c6h5oh+c3h5-a = c6h5o+c3h6 4.9e+11 0.0 9400.0 ! c6h5oh+c4h5-i = c6h5o+c4h6 4.9e+11 0.0 9400.0 ! !!** ABSTRACTION FORMATION OF C6H4OH c6h5oh+h = c6h4oh+h2 1.7e+14 0.0 16000.0 ! c6h5oh+o = c6h4oh+oh 2.0e+13 0.0 14700.0 ! c6h5oh+oh = c6h4oh+h2o 1.4e+13 0.0 4600.0 ! c6h5oh+ho2 = c6h4oh+h2o2 4.0e+11 0.0 28900.0 ! c6h5oh+ch3 = c6h4oh+ch4 2.0e+12 0.0 15000.0 ! !!** FORMATION OF OC6H4OH c6h4oh+o2 = oc6h4oh+o 2.1e+13 0.0 6100.0 ! c6h5oh+o = oc6h4oh+h 1.6e+13 0.0 3400.0 ! !* DECOMPOSITION oc6h4oh = c5h4oh+co 7.4e+11 0.0 43800.0 ! !!************************ !!** REACTIONS OF C6H5O ** !!************************ !baulch and cobos !Evaluated kinetic data for combustion modelling !J. Phys. Chem. Ref. Data 21, 411-429 (1992) !wkm !A factor reduced from 2.5e+11 to 2.0e+11 !to fit data benzene flow reactor data (lovell) c6h5o = co+c5h5 2.0e+11 0.0 43900.0 !Chaos et al. !paper E26 5th US Combustion meeting (western states) 2007 c6h5o+h = co+c5h6 1.e+13 0.0 0.0 !Chaos et al. !paper E26 5th US Combustion meeting (western states) 2007 c6h5o+o = c5h5+co2 1.0e+13 0.0 0.0 !Chaos et al. !paper E26 5th US Combustion meeting (western states) 2007 c6h5o+o = oc6h4oh 2.6e+10 0.47 800.0 !wkm !estimated to improve agreement with !toluene flow reactor data. Pathway to form !parabenzoquinone removed as it caused it to build !up and it is not seen in the experiment c6h5o+ho2 => o-oc6h5oj+oh 2.00e+12 0.0 0.0 !!**************************** !!** REACTIONS OF C6H5O END ** !!**************************** !!*************************************** !!** O-C6H4O2/P-C6H4O2 * !!*************************************** !estimated from methods described in Curran !Int J Chem Kinet 38: 250-275, 2006 p-c6h4o2+h = p-oc6h5oj 4.0e+12 0.0 9740.0 !estimated from methods described in Curran !Int J Chem Kinet 38: 250-275, 2006 o-c6h4o2+h = o-oc6h5oj 4.0e+12 0.0 6960.0 !Alzueta et al. !Int J Chem Kinet: 30: 683-697, 1998 c6h5o+o = p-c6h4o2+h 4.25e+13 0.0 0.0 !Alzueta et al. !Int J Chem Kinet: 30: 683-697, 1998 c6h5o+o = o-c6h4o2+h 8.5e+13 0.0 0.0 !Alzueta et al. !Int J Chem Kinet: 30: 683-697, 1998 o-c6h4o2 = c5h4o+co 1.0e+12 0.0 40000.0 !Alzueta et al. !Int J Chem Kinet: 30: 683-697, 1998 p-c6h4o2 = c5h4o+co 3.7e+11 0.0 59000.0 !Alzueta et al. !Int J Chem Kinet: 30: 683-697, 1998 p-c6h4o2+h = c5h5o+co 2.5e+13 0.0 4700.0 !Alzueta et al. !Int J Chem Kinet: 30: 683-697, 1998 p-c6h4o2+h = p-c6h3o2+h2 2.0e+12 0.0 8100.0 !Alzueta et al. !Int J Chem Kinet: 30: 683-697, 1998 p-c6h4o2+o = p-c6h3o2+oh 1.4e+13 0.0 14700.0 !Alzueta et al. !Int J Chem Kinet: 30: 683-697, 1998 p-c6h4o2+oh = p-c6h3o2+h2o 1.0e+6 2.0 4000.0 !Alzueta et al. !Int J Chem Kinet: 30: 683-697, 1998 p-c6h3o2+h = p-c6h4o2 1.0e+14 0.0 0.0 !Alzueta et al. !Int J Chem Kinet: 30: 683-697, 1998 p-c6h3o2+h = 2c2h2+2co 1.0e+14 0.0 0.0 !Alzueta et al. !Int J Chem Kinet: 30: 683-697, 1998 p-c6h3o2+o = c2h2+hcco+2co 1.0e+14 0.0 0.0 !Chaos et al. !paper E26 5th US Combustion meeting (western states) 2007 p-c6h4o2+o = 2co+c2h2+ch2co 3.000e+13 0.0 5000.0 !!************************************************************ !!** CYCLOPENTADIENE * !!************************************************************ !!!!!***** UNIMOLECULAR DECOMPOSITION c5h5+h(+m) = c5h6(+m) 2.600e+14 0.0 0.0 !Chaos et al. low /4.400e+80 -18.28 12994/ !paper E26 5th US Combustion meeting (western states) 2007 troe /0.0680 400.700 4135.8 5501.9/ co /1.5/ co2 /2.0/ h2o /6.0/ h2 /2.0/ ch4 /2.0/ c5h6(+m)= c3h4-a+c2h2(+m) 3.8E+17 0.0 1.04E+05 !mackie et al. low /1.00E+98 -22.25 126321.5/ !phys chem chem phys 3 2467 2001 troe /1.440547E-01 5.357622E+00 3.283766E+03 6.710101E+09/ !troe fit added by wkm (CHEMDIS) co /1.5/ co2 /2.0/ h2o /6.0/ h2 /2.0/ ch4 /2.0/ !!c5h6 = p124te 1.35e+15 0.0 80.450e+03 ! co2+c2h2+hcco 9.7e+58 -13.47 38180.0 !Chaos et al. paper E26 5th US Combustion meeting (western states) 2007 c5h3o => c2h2+co+c2h 2.0e13 0.0 51000.0 !Chaos et al. paper E26 5th US Combustion meeting (western states) 2007 !!** RING OPENING PRODUCTS !! cj*cc*cc*o = c*cc*ccj*o 4.3e11 -1.05 4118.0 !estimated from methods described in Curran's n-heptane !C&F 114: 149-177 (1998) !! c4h5-n+co = c*cc*ccj*o 1.51e11 0.0 4810.0 !analogy to c2h5+co = c2h5co cj*cc*cc*o = p24de1o1j 4.3e11 -1.05 4118.0 !estimated from methods described in Curran's n-heptane !C&F 114: 149-177 (1998) cj*cc*cc*o = c2h2+cj*cc*o 3.00E+13 0.0 43710.0 !Sakai et al Proceedings of the Combustion Institute 32 (2009) 411-418 cj*cc*o = c2h3co 1.40E+09 0.98 32100.0 !Sakai et al Proceedings of the Combustion Institute 32 (2009) 411-418 c2h2+hco = cj*cc*o 7.77E+06 1.41 7755.0 !Sakai et al Proceedings of the Combustion Institute 32 (2009) 411-418 !!********************************* !!***** CYCLOPENTENYL (C5H7) * !!********************************* !!** FORMATION FROM CYCLOPENTADIENE c5h6+h = c5h7 2.4e+73 -17.85 31500.0 !zhong & bozzeli j phys chem a 102: 3537 1998 c5h6+h = c*ccjc*c 1.1e+14 -0.16 3100.0 !zhong & bozzeli j phys chem a 102: 3537 1998 c5h6+oh = c*ccjc*coh 1.1e+13 -0.07 870.0 !zhong & bozzeli j phys chem a 102: 3537 1998 c5h6+ho2 = c5h7+o2 1.3e+15 -1.07 9530.0 !zhong & bozzeli j phys chem a 102: 3537 1998 !!** CONSUMPTION c5h7 = c*ccjc*c 3.2e+15 0.0 39500.0 !arends et al. j phys chem 97: 7914 1993 c5h7+h = c5h6+h2 3.6e+12 0.0 0.0 !alzueta & glarborg ijck 32: 498-522, 2000. c5h7+o = c5h6+oh 1.0e+13 0.0 0.0 !alzueta & glarborg ijck 32: 498-522, 2000. c5h7+oh = c5h6+h2o 2.4e+13 0.0 0.0 !alzueta & glarborg ijck 32: 498-522, 2000. private communication with bozzelli (zhong's thesis) c5h7+o2 = oc5h7o 8.9e+24 -3.80 20000.0 !alzueta & glarborg ijck 32: 498-522, 2000. private communication with bozzelli (zhong's thesis) !!** C*CCJC*C / P13DE c*ccjc*c = c*cc*ccj 5.4e+11 -0.70 60.0 !alzueta & glarborg ijck 32: 498-522, 2000.private communication with bozzelli (zhong's thesis) c*cc*ccj+h = p13de 2.3e+20 -1.60 3020.0 !alzueta & glarborg ijck 32: 498-522, 2000.private communication with bozzelli (zhong's thesis) p13de = c4h5-n+ch3 1.19E+21 -1.37 102.995e+03 ! p13de+h = c4h6+ch3 5.2e71 -16.38 51000.0 !alzueta & glarborg ijck 32: 498-522, 2000.private communication with bozzelli (zhong's thesis) p13de+h = c*cc*ccj+h2 7.0e+6 2.0 5000.0 !marinov et al. combust sci tech 116:211 1996 p13de+oh = c*cc*ccj+h2o 7.0e+6 2.0 0.0 !marinov et al. combust sci tech 116:211 1996 c*ccjc*c+o2 = c2h3cho+ch2cho 1.2e36 -7.25 33600.0 !alzueta & glarborg ijck 32: 498-522, 2000.private communication with bozzelli (zhong's thesis) !!! c*cc*ccj+h = c4h5-n+ch3 2.9e+26 -2.18 36770.0 !alzueta & glarborg ijck 32: 498-522, 2000.private communication with bozzelli (zhong's thesis) c*ccjc*c+o = c2h3cho+c2h3 2.0e+14 0.0 0.0 !marinov et al. combust sci tech 116:211 1996 c*cc*ccj+oh = c*cc*ccoh 1.5e13 0.0 0.0 !alzueta & glarborg ijck 32: 498-522, 2000.private communication with bozzelli (zhong's thesis) c*cc*ccj+o2 = ch2chchcho+ch2o 8.2e+10 0.18 9140.0 !alzueta & glarborg ijck 32: 498-522, 2000.private communication with bozzelli (zhong's thesis) c*cc*ccoh+h = c4h6+ch2oh 2.5e34 -6.12 16250.0 !alzueta & glarborg ijck 32: 498-522, 2000.private communication with bozzelli (zhong's thesis) !!** WAYNE'S WEIRD CHEMISTRY oc5h7o+o2 = oc4h6o+hoco 6.3e+5 -7.25 33600.0 !alzueta & glarborg ijck 32: 498-522, 2000.private communication with bozzelli (zhong's thesis) !hoco may not be the correct product but i believe !it is the lowest energy structure. c*ccjc*coh+o2 = hoc*cc*o+ch2cho 1.2e36 -7.25 33600.0 !alzueta & glarborg ijck 32: 498-522, 2000.private communication with bozzelli (zhong's thesis) hoc*cc*o+oh = hoc*ccj*o+h2o 2.69e+10 0.76 -340.0 !wkm hoc*cc*o+ho2 = hoc*ccj*o+h2o2 1.00e+12 0.0 11920.0 !estimate hoc*cc*o+ch3 = hoc*ccj*o+ch4 3.98e+12 0.0 8700.0 !analogy to ic3h5cho+r reactions hoc*cc*o+o = hoc*ccj*o+oh 7.18e+12 0.0 1389.0 hoc*cc*o+o2 = hoc*ccj*o+ho2 2.00e+13 0.0 40700.0 hoc*cc*o+h = hoc*ccj*o+h2 2.60e+12 0.0 2600.0 c2h2oh+co = hoc*ccj*o 1.51e+11 0.0 4810.0 !analogy to c2h5+co=c2h5co !c2h2+oh = c2h2oh 9.93e+11 0.0 -960.0 !analogy to c3h6+oh oc4h6o+h = oc4h5o+h2 2.3e+10 1.05 3279.0 !alzueta & glarborg ijck 32: 498-522, 2000.private communication with bozzelli (zhong's thesis) oc4h6o+oh = oc4h5o+h2o 3.5e+9 1.18 -447.0 !alzueta & glarborg ijck 32: 498-522, 2000.private communication with bozzelli (zhong's thesis) oc4h5o+o2 = o2cchooj+c2h4 1.6e+45 -9.92 20670.0 !alzueta & glarborg ijck 32: 498-522, 2000.private communication with bozzelli (zhong's thesis) o2cchooj = hoco+co2 3.0e13 0.0 4000.0 !alzueta & glarborg ijck 32: 498-522, 2000.private communication with bozzelli (zhong's thesis) !!! this is ch2chchcho c*ccjc*o = c3h5-a+co 6.1e+5 0.92 -1120.0 !alzueta & glarborg ijck 32: 498-522, 2000. ch2chchcho+o2 = c2h3cho+hoco 1.2e+36 -7.25 33600.0 !alzueta & glarborg ijck 32: 498-522, 2000. changed species name from c*ccjc*o to ch2chchcho> hoco<=>co+oh 1.186e+14 0.13 3.646e+04 hoco<=>co2+h 8.220e+11 0.41 3.534e+04 !-----------------------------------------------------------------------------! !---------------------C0-C4 SUBMECHANISM METCALFE/BURKE-----------------------! !-----------------------------------------------------------------------------! !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 !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 !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 !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 !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/ 12.00/ 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:timonen et al., jpc, 92:651 (1988) hco+oh<=>co+h2o 1.020e+014 0.000 0.0 !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<=>m+oh* 1.500e+013 0.000 5975.0 h2/ 1.00/ h2o/ 6.50/ o2/ 0.40/ n2/ 0.40/ ar/ 0.35/ oh*+h2o<=>oh+h2o 5.930e+012 0.500 -860.0 oh*+h2<=>oh+h2 2.950e+012 0.500 -444.0 oh*+n2<=>oh+n2 1.080e+011 0.500 -1242.0 oh*+oh<=>oh+oh 6.010e+012 0.500 -764.0 oh*+h<=>oh+h 1.310e+012 0.500 -167.0 oh*+ar<=>oh+ar 1.690e+012 0.000 4135.0 oh*<=>oh 1.450e+006 0.000 0.0 oh*+o2<=>oh+o2 2.100e+012 0.500 -478.0 oh*+co2<=>oh+co2 2.750e+012 0.500 -968.0 oh*+co<=>oh+co 3.230e+012 0.500 -787.0 oh*+ch4<=>oh+ch4 3.360e+012 0.500 -635.0 ch+o2<=>co+oh* 4.040e+013 0.000 0.0 c2h+o<=>co+ch* 6.200e+012 0.000 0.0 c+h+m<=>ch*+m 6.000e+014 0.000 6940.0 !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/ !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+h<=>ch+h2 1.000e+018 -1.560 0.0 dup ch2+oh<=>ch+h2o 1.130e+007 2.000 3000.0 ch+o2<=>hco+o 3.300e+013 0.000 0.0 !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 !ref:mayer, s. w. et al., eleventh international symposium on combustion ch2+h<=>ch+h2 2.700e+011 0.670 25700.0 dup !ref:smith et al., gri mech version 2.11 ch+h2o<=>h+ch2o 1.713e+013 0.000 -755.0 !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 5.480e-001 4.000 8280.0 !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) c2h4+ch3<=>c2h3+ch4 6.620e+000 3.700 9500.0 !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 !ref: ch3+c2h3<=>ch4+c2h2 3.920e+011 0.000 0.0 !ref:86tsa/ ham c2h3+h<=>c2h2+h2 9.000e+013 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 !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 c2h5oh+oh<=>sc2h4oh+h2o 7.170e+004 2.540 -1534.0 c2h5oh+oh<=>pc2h4oh+h2o 5.700e+000 3.380 -2394.3 c2h5oh+oh<=>c2h5o+h2o 5.810e-003 4.280 -3560.0 !ref:estimated from cw zhou butanol+oh c2h5oh+ho2<=>sc2h4oh+h2o2 3.500e-005 5.260 7475.1 c2h5oh+ho2<=>pc2h4oh+h2o2 3.986e-002 4.300 15333.0 c2h5oh+ho2<=>c2h5o+h2o2 6.470e-007 5.300 10533.1 !ref:anaolgy with c2h5oh+ho2 c2h5oh+ch3o2<=>pc2h4oh+ch3o2h 1.230e+004 2.550 15750.0 c2h5oh+ch3o2<=>sc2h4oh+ch3o2h 8.200e+003 2.550 10750.0 c2h5oh+ch3o2<=>c2h5o+ch3o2h 2.500e+012 0.000 24000.0 !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 !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 !ref:cook et al. j. phys. chem a 2009, 113, 9974-9980 ch3och3(+m)<=>ch3+ch3o(+m) 4.380e+021 -1.570 83890.0 low/ 7.520e+015 0.000 42790.0/ troe/ 4.540e-001 1.000e-030 2.510e+003/ !ref:arif m, et al., j. phys. chem. a, 101, 13, 2436-2441 (1997). ch3och3+oh<=>ch3och2+h2o 6.324e+006 2.000 -651.7 !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:based on j. aguilera-iparraguirre et al !ref:j phys chem a (2008) 112(30): 7047-7054. !ref:the a-factor for abstraction by ho2 and ch3o2 was multiplied by 0.5 ch3och3+ho2<=>ch3och2+h2o2 8.670e+002 3.010 12090.0 ch3och3+ch3o2<=>ch3och2+ch3o2h 3.120e+002 3.120 13190.0 !ref: ch3och3+ch3<=>ch3och2+ch4 1.445e-006 5.730 5700.0 ch3och3+o2<=>ch3och2+ho2 4.100e+013 0.000 44910.0 !ref:estimate ch3och3+ch3o<=>ch3och2+ch3oh 6.020e+011 0.000 4074.0 !ref: ch3och3+ch3och2o2<=>ch3och2+ch3och2o2h 5.000e+012 0.000 17690.0 ch3och3+o2cho<=>ch3och2+ho2cho 4.425e+004 2.600 13910.0 ch3och3+ocho<=>ch3och2+hocho 1.000e+013 0.000 17690.0 ch3och2<=>ch2o+ch3 1.600e+013 0.000 25500.0 !ref:estimate ch3och2+ch3o<=>ch3och3+ch2o 2.410e+013 0.000 0.0 ch3och2+ch2o<=>ch3och3+hco 5.490e+003 2.800 5862.0 ch3och2+ch3cho<=>ch3och3+ch3co 1.260e+012 0.000 8499.0 ch3och2+o2<=>ch3och2o2 2.000e+012 0.000 0.0 !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:estimate ch3och2o2+ch3cho<=>ch3och2o2h+ch3co 2.800e+012 0.000 13600.0 ch3och2o2+ch3och2o2=>o2+ch3och2o+ch3och2o 1.547e+023 -4.500 0.0 ch3och2o+oh<=>ch3och2o2h 2.000e+013 0.000 0.0 ch3o+ch2o<=>ch3och2o 1.000e+011 0.000 7960.0 ch3och2o+o2<=>ch3ocho+ho2 5.000e+010 0.000 500.0 !ref: ch3ocho+h<=>ch3och2o 1.000e+013 0.000 7838.0 !ref:estimate ea equals deltah+rs+eabs ch3och2o2<=>ch2och2o2h 6.000e+010 0.000 21580.0 !ref: estimate ea<=>deltau+eaddn. ch2och2o2h=>oh+ch2o+ch2o 1.500e+013 0.000 20760.0 !ref:estimate ch2och2o2h+o2<=>o2ch2och2o2h 7.000e+011 0.000 0.0 o2ch2och2o2h<=>ho2ch2ocho+oh 4.000e+010 0.000 18580.0 ho2ch2ocho<=>och2ocho+oh 2.000e+016 0.000 40500.0 !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 hoch2o+co<=>hoch2oco 1.500e+011 0.000 4800.0 ch2oh+co2<=>hoch2oco 1.500e+011 0.000 35720.0 !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 !ref:estimate ch3ocho(+m)<=>ch3oh+co(+m) 1.000e+014 0.000 62500.0 low/ 6.143e+060 -12.070 75400.0/ troe/ 7.800e-001 8.280e+009 4.389e+002 6.700e+008/ !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:pierre glaude's rates ch3+co2<=>ch3oco 4.760e+007 1.540 34700.0 ch3o+co<=>ch3oco 1.550e+006 2.020 5730.0 !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 h+c3h6<=>ic3h7 4.240e+011 0.510 1230.0 !ref:glaude,p.a. et al,proc. combust. inst ic3h7+h<=>c2h5+ch3 2.000e+013 0.000 0.0 ic3h7+o2<=>c3h6+ho2 4.500e-019 0.000 5020.0 !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 ch3+c2h4<=>nc3h7 1.760e+004 2.480 6130.0 h+c3h6<=>nc3h7 2.500e+011 0.510 2620.0 nc3h7+o2<=>c3h6+ho2 3.000e-019 0.000 3000.0 !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/ c3h5-a+h(+m)<=>c3h6(+m) 2.000e+014 0.000 0.0 low/ 1.330e+060 -12.000 5967.8/ troe/ 2.000e-002 1.097e+003 1.097e+003 6.860e+003/ h2/ 2.00/ h2o/ 6.00/ ch4/ 2.00/ co/ 1.50/ co2/ 2.00/ c2h6/ 3.00/ ar/ 0.70/ c3h6<=>c3h5-s+h 7.710e+069 -16.090 140000.0 c3h6<=>c3h5-t+h 5.620e+071 -16.580 139300.0 !ref:!from koert et al. energy & fuels vol 6: 485-493 1992 c3h6+o<=>c2h5+hco 1.580e+007 1.760 -1216.0 c3h6+o=>ch2co+ch3+h 2.500e+007 1.760 76.0 c3h6+o=>ch3chco+h+h 2.500e+007 1.760 76.0 c3h6+o<=>c3h5-a+oh 5.240e+011 0.700 5884.0 c3h6+o<=>c3h5-s+oh 1.200e+011 0.700 8959.0 c3h6+o<=>c3h5-t+oh 6.030e+010 0.700 7632.0 !ref:updated based on hanson's total rate c3h6+oh<=>c3h5-a+h2o 1.970e+006 2.200 540.0 c3h6+oh<=>c3h5-s+h2o 2.110e+006 2.000 2778.0 c3h6+oh<=>c3h5-t+h2o 1.110e+006 2.000 1451.0 !ref:scott and walker c&f 129(4) 365--377 2002 c3h6+ho2<=>c3h5-a+h2o2 2.700e+004 2.500 12340.0 c3h6+ho2<=>c3h5-s+h2o2 1.800e+004 2.500 27620.0 c3h6+ho2<=>c3h5-t+h2o2 9.000e+003 2.500 23590.0 !ref:laskin et al ijck 32 589-614 2000 c3h6+h<=>c3h5-a+h2 1.730e+005 2.500 2492.0 c3h6+h<=>c3h5-s+h2 8.040e+005 2.500 12280.0 c3h6+h<=>c3h5-t+h2 4.050e+005 2.500 9794.0 !ref:laskin et al ijck 32 589-614 2000 !ref:original:tsang, w. j.phys.chem.ref.data 1991, 20, 221. c3h6+h<=>c2h4+ch3 8.800e+016 -1.050 6461.0 plog/ 0.1000 8.800e+016 -1.050 6461.0/ plog/ 1.0000 8.000e+021 -2.390 11180.0/ plog/ 10.0000 3.300e+024 -3.040 15610.0/ !ref: c3h6+o2<=>c3h5-a+ho2 4.000e+012 0.000 39900.0 c3h6+o2<=>c3h5-s+ho2 2.000e+012 0.000 62900.0 c3h6+o2<=>c3h5-t+ho2 1.400e+012 0.000 60700.0 !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+ch3co3<=>c3h5-a+ch3co3h 3.240e+011 0.000 14900.0 c3h6+ch3o2<=>c3h5-a+ch3o2h 3.240e+011 0.000 14900.0 !ref: c3h6+ho2<=>c3h6o1-2+oh 1.290e+012 0.000 14900.0 !ref:analogy to c3h6+ho2 c3h6+c2h5o2<=>c3h5-a+c2h5o2h 3.240e+011 0.000 14900.0 c3h6+nc3h7o2<=>c3h5-a+nc3h7o2h 3.240e+011 0.000 14900.0 c3h6+ic3h7o2<=>c3h5-a+ic3h7o2h 3.240e+011 0.000 14900.0 c3h6+oh<=>c3h6oh 9.930e+011 0.000 -960.0 !ref:wilk, cernansky, pitz, and westbrook, c&f 1988. c3h6oh+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:davis and law j. phys. chem. a 1999, 103, 5889-589 c3h4-a+h<=>c3h5-a 9.600e+061 -14.670 26000.0 plog/ 0.1000 9.600e+061 -14.670 26000.0/ plog/ 1.0000 1.520e+059 -13.540 26949.0/ plog/ 2.0000 3.780e+057 -12.980 26785.0/ plog/ 5.0000 7.340e+054 -12.090 26187.0/ plog/ 10.0000 2.400e+052 -11.300 25400.0/ plog/ 100.0000 6.900e+041 -8.060 21300.0/ !ref:glaude,p.a. et al,proc. combust. inst c3h5-a+ho2<=>c3h5o+oh 7.000e+012 0.000 -1000.0 c3h5-a+ch3o2<=>c3h5o+ch3o 7.000e+012 0.000 -1000.0 !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) c3h5-a+c3h5-a<=>c3h4-a+c3h6 8.430e+010 0.000 -262.0 !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 !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:davis and law j. phys. chem. a 1999, 103, 5889-589 c2h2+ch3<=>c3h5-s 1.400e+032 -7.140 10000.0 plog/ 0.1000 1.400e+032 -7.140 10000.0/ plog/ 1.0000 3.200e+035 -7.760 13300.0/ plog/ 10.0000 2.400e+038 -8.210 17100.0/ plog/ 100.0000 1.400e+039 -8.060 20200.0/ !ref:laskin et al. ijck 32 589-614 2000 c3h5-s+o2<=>ch3cho+hco 1.000e+011 0.000 0.0 !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:davis and law j. phys. chem. a 1999, 103, 5889-589 c3h4-a+h<=>c3h5-t 9.200e+038 -8.650 7000.0 plog/ 0.1000 9.200e+038 -8.650 7000.0/ plog/ 1.0000 9.460e+042 -9.430 11190.0/ plog/ 2.0000 8.470e+043 -9.590 12462.0/ plog/ 5.0000 6.980e+044 -9.700 14032.0/ plog/ 10.0000 1.500e+045 -9.690 15100.0/ plog/ 100.0000 1.800e+043 -8.780 16800.0/ !ref:davis and law j. phys. chem. a 1999, 103, 5889-589 c3h4-p+h<=>c3h5-t 4.600e+044 -10.210 10200.0 plog/ 0.1000 4.600e+044 -10.210 10200.0/ plog/ 1.0000 1.660e+047 -10.580 13690.0/ plog/ 2.0000 5.040e+047 -10.610 14707.0/ plog/ 5.0000 9.620e+047 -10.550 15910.0/ plog/ 10.0000 7.000e+047 -10.400 16600.0/ plog/ 100.0000 3.200e+044 -9.110 17400.0/ !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:glaude,p.a. et al,proc. combust. inst c3h5-t+o2<=>c3h4-a+ho2 1.890e+030 -5.590 15540.0 c3h5-t+o2<=>ch3coch2+o 3.810e+017 -1.360 5580.0 !ref:laskin et al. ijck 32 589-614 2000 c3h5-t+o2<=>ch3co+ch2o 1.000e+011 0.000 0.0 !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:davis and law j. phys. chem. a 1999, 103, 5889-589 c3h4-p<=>c3h4-a 6.400e+061 -14.590 88200.0 plog/ 0.1000 6.400e+061 -14.590 88200.0/ plog/ 0.4000 5.810e+062 -14.630 91211.0/ plog/ 1.0000 5.150e+060 -13.930 91117.0/ plog/ 2.0000 7.640e+059 -13.590 91817.0/ plog/ 5.0000 3.120e+058 -13.070 92680.0/ plog/ 10.0000 1.900e+057 -12.620 93300.0/ plog/ 100.0000 1.400e+052 -10.860 95400.0/ !ref:laskin et al. ijck 32 589-614 2000 c3h3+ho2<=>c3h4-a+o2 3.000e+011 0.000 0.0 !ref:dagaut, p. et al., cst 71, 111(1990). c3h4-a+ho2=>ch2co+ch2+oh 4.000e+012 0.000 19000.0 c3h4-a+oh<=>ch2co+ch3 3.120e+012 0.000 -397.0 !ref:laskin et al. ijck 32 589-614 2000 c3h4-a+oh<=>c3h3+h2o 5.300e+006 2.000 2000.0 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+h<=>c3h3+h2 1.300e+006 2.000 5500.0 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<=>cc3h4 3.400e+046 -10.970 68900.0 plog/ 0.1000 3.400e+046 -10.970 68900.0/ plog/ 0.4000 2.840e+045 -10.450 69284.0/ plog/ 1.0000 1.200e+044 -9.920 69250.0/ plog/ 2.0000 5.470e+042 -9.430 69089.0/ plog/ 5.0000 3.920e+040 -8.690 68706.0/ plog/ 10.0000 5.300e+038 -8.060 68300.0/ plog/ 100.0000 2.800e+031 -5.690 66400.0/ !ref:davis and law j. phys. chem. a 1999, 103, 5889-589 c3h4-p+h<=>c3h4-a+h 2.300e+015 -0.260 7600.0 plog/ 0.1000 2.300e+015 -0.260 7600.0/ plog/ 1.0000 6.270e+017 -0.910 10079.0/ plog/ 2.0000 1.500e+018 -1.000 10756.0/ plog/ 5.0000 1.930e+018 -1.010 11523.0/ plog/ 10.0000 3.100e+022 -2.180 14800.0/ plog/ 100.0000 6.400e+027 -3.580 21200.0/ !ref:davis and law j. phys. chem. a 1999, 103, 5889-589 c3h4-p+h<=>c3h5-s 1.000e+025 -5.000 1800.0 plog/ 0.1000 1.000e+025 -5.000 1800.0/ plog/ 1.0000 5.500e+028 -5.740 4300.0/ plog/ 10.0000 1.000e+034 -6.880 8900.0/ plog/ 100.0000 9.700e+037 -7.630 13800.0/ !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+h<=>c3h3+h2 1.300e+006 2.000 5500.0 !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+oh<=>c3h3+h2o 1.000e+006 2.000 100.0 !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:davis and law j. phys. chem. a 1999, 103, 5889-589 c2h2+ch3<=>c3h4-p+h 4.500e+006 1.860 11600.0 plog/ 0.1000 4.500e+006 1.860 11600.0/ plog/ 1.0000 2.560e+009 1.100 13644.0/ plog/ 2.0000 2.070e+010 0.850 14415.0/ plog/ 5.0000 2.510e+011 0.560 15453.0/ plog/ 10.0000 1.100e+012 0.390 16200.0/ plog/ 100.0000 2.100e+012 0.370 18100.0/ !ref:davis and law j. phys. chem. a 1999, 103, 5889-589 cc3h4<=>c3h4-a 2.300e+039 -8.810 47800.0 plog/ 0.1000 2.300e+039 -8.810 47800.0/ plog/ 0.4000 7.590e+040 -9.070 48831.0/ plog/ 1.0000 4.890e+041 -9.170 49594.0/ plog/ 2.0000 8.810e+041 -9.150 50073.0/ plog/ 5.0000 4.330e+041 -8.930 50475.0/ plog/ 10.0000 7.200e+040 -8.600 50600.0/ plog/ 100.0000 1.600e+035 -6.640 49500.0/ !ref:laskin et al. ijck 32 589-614 2000 c3h3+h<=>c3h4-p 1.500e+013 0.000 0.0 !ref:laskin et al. ijck 32 589-614 2000 c3h3+h<=>c3h4-a 2.500e+012 0.000 0.0 !ref:pitz estimate c2h+ch3<=>c3h4-p 8.000e+013 0.000 0.0 !ref:laskin et al. ijck 32 589-614 2000 c3h3+ho2<=>c3h4-p+o2 2.500e+012 0.000 0.0 !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+oh<=>ch2co+ch3 5.000e-004 4.500 -1000.0 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 1.000e+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 c3h3+o2<=>ch2co+hco 3.000e+010 0.000 2868.0 !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+012 0.000 14000.0 c3h4-a+ho2<=>c3h3+h2o2 3.000e+013 0.000 14000.0 !ref:davis and law j. phys. chem. a 1999, 103, 5889-589 c2h2+ch3<=>c3h4-a+h 2.400e+009 0.910 20700.0 plog/ 0.1000 2.400e+009 0.910 20700.0/ plog/ 1.0000 5.140e+009 0.860 22153.0/ plog/ 2.0000 1.330e+010 0.750 22811.0/ plog/ 5.0000 9.200e+010 0.540 23950.0/ plog/ 10.0000 5.100e+011 0.350 25000.0/ plog/ 100.0000 7.300e+012 0.110 28500.0/ !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: nc3h7+o2<=>nc3h7o2 4.520e+012 0.000 0.0 ic3h7+o2<=>ic3h7o2 7.540e+012 0.000 0.0 !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: nc3h7o2<=>c3h6ooh1-2 6.000e+011 0.000 26850.0 nc3h7o2<=>c3h6ooh1-3 1.125e+011 0.000 24400.0 ic3h7o2<=>c3h6ooh2-1 1.800e+012 0.000 29400.0 !ref:bozzelli, j. and dean, a, 1992 ic3h7o2<=>c3h6ooh2-2 1.230e+035 -6.960 48880.0 !ref: c3h6ooh1-2<=>c3h6o1-2+oh 6.000e+011 0.000 22000.0 c3h6ooh1-3<=>c3h6o1-3+oh 7.500e+010 0.000 15250.0 c3h6ooh2-1<=>c3h6o1-2+oh 6.000e+011 0.000 22000.0 !ref: c3h6+ho2<=>c3h6ooh1-2 1.000e+011 0.000 11000.0 c3h6+ho2<=>c3h6ooh2-1 1.000e+011 0.000 11750.0 c3h6ooh1-3=>oh+ch2o+c2h4 3.035e+015 -0.790 27400.0 !ref:bozzelli and pitz, 1995 c3h6ooh2-1<=>c2h3ooh+ch3 6.540e+027 -5.140 38320.0 c3h6ooh1-2=>c2h4+ch2o+oh 1.310e+033 -7.010 48120.0 !ref:estimate c3h6ooh2-2<=>ch3coch3+oh 9.000e+014 0.000 1500.0 c3h6ooh1-2+o2<=>c3h6ooh1-2o2 5.000e+012 0.000 0.0 c3h6ooh1-3+o2<=>c3h6ooh1-3o2 4.520e+012 0.000 0.0 c3h6ooh2-1+o2<=>c3h6ooh2-1o2 4.520e+012 0.000 0.0 !ref: c3h6ooh1-2o2<=>c3ket12+oh 6.000e+011 0.000 26400.0 c3h6ooh1-3o2<=>c3ket13+oh 7.500e+010 0.000 21400.0 c3h6ooh2-1o2<=>c3ket21+oh 3.000e+011 0.000 23850.0 c3h6ooh2-1o2<=>c3h51-2,3ooh 1.125e+011 0.000 24400.0 c3h6ooh1-2o2<=>c3h51-2,3ooh 9.000e+011 0.000 29400.0 !ref: bozzelli and pitz, 1993. c3h51-2,3ooh<=>ac3h5ooh+ho2 2.560e+013 -0.490 17770.0 !ref: c3h6ooh1-3o2<=>c3h52-1,3ooh 6.000e+011 0.000 26850.0 !ref:bozzelli and pitz, 1993. c3h52-1,3ooh<=>ac3h5ooh+ho2 1.150e+014 -0.630 17250.0 !ref: c3ket12=>ch3cho+hco+oh 9.450e+015 0.000 43000.0 c3ket13=>ch2o+ch2cho+oh 1.000e+016 0.000 43000.0 c3ket21=>ch2o+ch3co+oh 1.000e+016 0.000 43000.0 !ref:estimate c3h5o+oh<=>ac3h5ooh 2.000e+013 0.000 0.0 !ref: c3h5o<=>c2h3cho+h 1.000e+014 0.000 29100.0 c2h3+ch2o<=>c3h5o 1.500e+011 0.000 10600.0 !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: ic3h7o2<=>c3h6+ho2 1.196e+043 -9.430 41530.0 nc3h7o2<=>c3h6+ho2 4.308e+036 -7.500 39510.0 !ref:new troe fit from tibor nagy !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 c3h6+ch3<=>sc4h9 1.760e+004 2.480 6130.0 c4h8-1+h<=>pc4h9 2.500e+011 0.510 2620.0 c4h8-2+h<=>sc4h9 2.500e+011 0.510 2620.0 c4h8-1+h<=>sc4h9 4.240e+011 0.510 1230.0 !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 !ref:based on 0.5 * c2h4+oh<=>c2h3+h2o c4h8-1+oh<=>c4h71-1+h2o 9.000e+005 2.000 2500.0 !ref:estimate c4h8-1+oh<=>c4h71-2+h2o 2.220e+006 2.000 1451.0 !ref:tsang '91 c4h8-1+oh<=>c4h71-3+h2o 3.120e+006 2.000 -298.0 c4h8-1+oh<=>c4h71-4+h2o 5.270e+009 0.970 1586.0 !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 !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+ho2<=>c4h6o25+oh 1.200e+012 0.000 14000.0 c4h6+ho2<=>c2h3choch2+oh 4.800e+012 0.000 14000.0 c4h6+ch3<=>c4h5-n+ch4 2.000e+014 0.000 22800.0 c4h6+ch3<=>c4h5-i+ch4 1.000e+014 0.000 19800.0 c4h6+c2h3<=>c4h5-n+c2h4 5.000e+013 0.000 22800.0 c4h6+c2h3<=>c4h5-i+c2h4 2.500e+013 0.000 19800.0 c4h6+c3h3<=>c4h5-n+c3h4-a 1.000e+013 0.000 22500.0 c4h6+c3h3<=>c4h5-i+c3h4-a 5.000e+012 0.000 19500.0 c4h6+c3h5-a<=>c4h5-n+c3h6 1.000e+013 0.000 22500.0 c4h6+c3h5-a<=>c4h5-i+c3h6 5.000e+012 0.000 19500.0 c4h71-4<=>c4h6+h 2.480e+053 -12.300 52000.0 plog/ 1.0000 2.480e+053 -12.300 52000.0/ plog/ 10.0000 1.850e+048 -10.500 51770.0/ c2h3+c2h2<=>c4h4+h 7.200e+013 -0.480 6100.0 plog/ 0.0132 7.200e+013 -0.480 6100.0/ plog/ 0.0263 5.000e+014 -0.710 6700.0/ plog/ 0.1200 4.600e+016 -1.250 8400.0/ plog/ 1.0000 2.000e+018 -1.680 10600.0/ plog/ 10.0000 4.900e+016 -1.130 11800.0/ !!!c2h3+c2h2<=>c4h5-n 1.100e+031 -7.140 5600.0 !! !!!plog/ 0.0132 1.100e+031 -7.140 5600.0/ !! !!!plog/ 0.0263 1.100e+032 -7.330 6200.0/ !! !!!plog/ 0.1200 2.400e+031 -6.950 5600.0/ !! !!!plog/ 1.0000 9.300e+038 -8.760 12000.0/ !! !!!plog/ 10.0000 8.100e+037 -8.090 13400.0/ !! c2h3+c2h2<=>c4h5-i 5.000e+034 -8.420 7900.0 plog/ 0.0132 5.000e+034 -8.420 7900.0/ plog/ 0.0263 2.100e+036 -8.780 9100.0/ plog/ 0.1200 1.000e+037 -8.770 9800.0/ plog/ 1.0000 1.600e+046 -10.980 18600.0/ plog/ 10.0000 5.100e+053 -12.640 28800.0/ c2h3+c2h3<=>c4h6 7.000e+057 -13.820 17629.0 plog/ 0.0263 7.000e+057 -13.820 17629.0/ plog/ 0.1200 1.500e+052 -11.970 16056.0/ plog/ 1.0000 1.500e+042 -8.840 12483.0/ c2h3+c2h3<=>c4h5-i+h 1.500e+030 -4.950 12958.0 plog/ 0.0263 1.500e+030 -4.950 12958.0/ plog/ 0.1200 7.200e+028 -4.490 14273.0/ plog/ 1.0000 1.200e+022 -2.440 13654.0/ c2h3+c2h3<=>c4h5-n+h 1.100e+024 -3.280 12395.0 plog/ 0.0263 1.100e+024 -3.280 12395.0/ plog/ 0.1200 4.600e+024 -3.380 14650.0/ plog/ 1.0000 2.400e+020 -2.040 15361.0/ c4h5-n<=>c4h5-i 2.400e+060 -16.080 47500.0 plog/ 0.0132 2.400e+060 -16.080 47500.0/ plog/ 0.0263 1.300e+062 -16.380 49600.0/ plog/ 0.1200 4.900e+066 -17.260 55400.0/ plog/ 1.0000 1.500e+067 -16.890 59100.0/ plog/ 10.0000 2.000e+060 -14.460 58600.0/ c4h5-n+h<=>c4h5-i+h 3.100e+026 -3.350 17423.0 c4h5-n+h<=>c4h4+h2 1.500e+013 0.000 0.0 c4h5-n+oh<=>c4h4+h2o 2.000e+012 0.000 0.0 c4h5-n+hco<=>c4h6+co 5.000e+012 0.000 0.0 c4h5-n+ho2=>c2h3+ch2co+oh 6.600e+012 0.000 0.0 c4h5-n+h2o2<=>c4h6+ho2 1.210e+010 0.000 -596.0 c4h5-n+ho2<=>c4h6+o2 6.000e+011 0.000 0.0 !!c4h5-n+o2<=>ch2chchcho+o 3.000e+011 0.290 11.0 !!c4h5-n+o2<=>hco+c2h3cho 9.200e+016 -1.390 1010.0 !!< c4h5-i+h<=>c4h4+h2 3.000e+013 0.000 0.0 !!< c4h5-i+h<=>c3h3+ch3 2.000e+013 0.000 2000.0 c4h5-i+oh<=>c4h4+h2o 4.000e+012 0.000 0.0 c4h5-i+hco<=>c4h6+co 5.000e+012 0.000 0.0 c4h5-i+ho2<=>c4h6+o2 6.000e+011 0.000 0.0 c4h5-i+ho2=>c2h3+ch2co+oh 6.600e+012 0.000 0.0 c4h5-i+h2o2<=>c4h6+ho2 1.210e+010 0.000 -596.0 c4h5-i+o2<=>ch2co+ch2cho 2.160e+010 0.000 2500.0 c4h5-2<=>c4h5-i 1.500e+067 -16.890 59100.0 c4h5-2+h<=>c4h5-i+h 3.100e+026 -3.350 17423.0 c4h5-2+ho2=>oh+c2h2+ch3co 8.000e+011 0.000 0.0 c4h5-2+o2<=>ch3co+ch2co 2.160e+010 0.000 2500.0 c4h612<=>c4h5-i+h 4.200e+015 0.000 92600.0 c4h612+h<=>c4h6+h 2.000e+013 0.000 4000.0 c4h612+h<=>c4h5-i+h2 1.700e+005 2.500 2490.0 c4h612+h<=>c3h4-a+ch3 2.000e+013 0.000 2000.0 c4h612+h<=>c3h4-p+ch3 2.000e+013 0.000 2000.0 c4h612+ch3<=>c4h5-i+ch4 7.000e+013 0.000 18500.0 c4h612+o<=>ch2co+c2h4 1.200e+008 1.650 327.0 c4h612+o<=>c4h5-i+oh 1.800e+011 0.700 5880.0 c4h612+oh<=>c4h5-i+h2o 3.100e+006 2.000 -298.0 c4h612<=>c4h6 3.000e+013 0.000 65000.0 c4h6-2<=>c4h6 3.000e+013 0.000 65000.0 c4h6-2<=>c4h612 3.000e+013 0.000 67000.0 c4h6-2+h<=>c4h612+h 2.000e+013 0.000 4000.0 c4h6-2+h<=>c4h5-2+h2 3.400e+005 2.500 2490.0 c4h6-2+h<=>ch3+c3h4-p 2.600e+005 2.500 1000.0 c4h6-2<=>h+c4h5-2 5.000e+015 0.000 87300.0 c4h6-2+ch3<=>c4h5-2+ch4 1.400e+014 0.000 18500.0 c2h3choch2<=>c4h6o23 2.000e+014 0.000 50600.0 c4h6o23<=>ch3chchcho 1.950e+013 0.000 49400.0 c4h6o23<=>c2h4+ch2co 5.750e+015 0.000 69300.0 c4h6o23<=>c2h2+c2h4o1-2 1.000e+016 0.000 75800.0 c4h6o25<=>furan+h2 5.300e+012 0.000 48500.0 !!<co+c3h4-p 1.780e+015 0.000 77500.0 !!< !!<c2h2+ch2co 5.010e+014 0.000 77500.0 !!< ch3chchcho<=>c3h6+co 3.900e+014 0.000 69000.0 ch3chchcho+h<=>ch2chchcho+h2 1.700e+005 2.500 2490.0 ch3chchcho+h<=>ch3chchco+h2 1.000e+005 2.500 2490.0 ch3chchcho+h<=>ch3+c2h3cho 4.000e+021 -2.390 11180.0 ch3chchcho+h<=>c3h6+hco 4.000e+021 -2.390 11180.0 ch3chchcho+ch3<=>ch2chchcho+ch4 2.100e+000 3.500 5675.0 ch3chchcho+ch3<=>ch3chchco+ch4 1.100e+000 3.500 5675.0 ch3chchcho+c2h3<=>ch2chchcho+c2h4 2.210e+000 3.500 4682.0 ch3chchcho+c2h3<=>ch3chchco+c2h4 1.110e+000 3.500 4682.0 !! ch3chchco<=>c3h5-s+co 1.000e+014 0.000 30000.0 !!< ch3chchco+h<=>ch3chchcho 1.000e+014 0.000 0.0 !!ch2chchcho<=>c3h5-a+co 1.000e+014 0.000 25000.0 !!< ch2chchcho+h<=>ch3chchcho 1.000e+014 0.000 0.0 !!c4h4+h<=>c4h5-n 1.200e+051 -12.570 12300.0 !!plog/ 0.0132 1.200e+051 -12.570 12300.0/ !!<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:estimate pc4h9+o2<=>pc4h9o2 4.520e+012 0.000 0.0 sc4h9+o2<=>sc4h9o2 7.540e+012 0.000 0.0 !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 3.240e+011 0.000 14900.0 c3h6+sc4h9o2<=>c3h5-a+sc4h9o2h 3.240e+011 0.000 14900.0 !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: pc4h9o2<=>c4h8ooh1-2 2.000e+011 0.000 31850.0 pc4h9o2<=>c4h8ooh1-3 2.500e+010 0.000 20850.0 pc4h9o2<=>c4h8ooh1-4 4.688e+009 0.000 22350.0 sc4h9o2<=>c4h8ooh2-1 3.000e+011 0.000 34500.0 sc4h9o2<=>c4h8ooh2-3 2.000e+011 0.000 31850.0 sc4h9o2<=>c4h8ooh2-4 3.750e+010 0.000 24400.0 pc4h9o2<=>c4h8-1+ho2 4.308e+036 -7.500 39510.0 sc4h9o2<=>c4h8-1+ho2 5.980e+042 -9.430 41530.0 sc4h9o2<=>c4h8-2+ho2 4.308e+036 -7.500 39510.0 !ref: c4h8-1+ho2<=>c4h8ooh1-2 1.000e+011 0.000 11000.0 c4h8-1+ho2<=>c4h8ooh2-1 1.000e+011 0.000 11750.0 c4h8-2+ho2<=>c4h8ooh2-3 1.000e+011 0.000 11750.0 !ref:green 2003 c4h8ooh1-2<=>c4h8o1-2+oh 1.380e+012 0.000 15900.0 c4h8ooh1-3<=>c4h8o1-3+oh 2.040e+011 0.000 19500.0 c4h8ooh1-4<=>c4h8o1-4+oh 5.130e+010 0.000 14800.0 c4h8ooh2-1<=>c4h8o1-2+oh 3.980e+012 0.000 17000.0 c4h8ooh2-3<=>c4h8o2-3+oh 1.380e+012 0.000 15900.0 c4h8ooh2-4<=>c4h8o1-3+oh 4.470e+011 0.000 21900.0 !ref:estimate c4h8ooh1-1<=>nc3h7cho+oh 9.000e+014 0.000 1500.0 c4h8ooh2-2<=>c2h5coch3+oh 9.000e+014 0.000 1500.0 !ref:green 2003 c4h8ooh1-3=>oh+ch2o+c3h6 6.635e+013 -0.160 29900.0 c4h8ooh2-4=>oh+ch3cho+c2h4 1.945e+018 -1.630 26790.0 !ref:estimate? c4h8ooh1-2+o2<=>c4h8ooh1-2o2 7.540e+012 0.000 0.0 c4h8ooh1-3+o2<=>c4h8ooh1-3o2 7.540e+012 0.000 0.0 c4h8ooh1-4+o2<=>c4h8ooh1-4o2 4.520e+012 0.000 0.0 c4h8ooh2-1+o2<=>c4h8ooh2-1o2 4.520e+012 0.000 0.0 c4h8ooh2-3+o2<=>c4h8ooh2-3o2 7.540e+012 0.000 0.0 c4h8ooh2-4+o2<=>c4h8ooh2-4o2 4.520e+012 0.000 0.0 !ref: c4h8ooh1-2o2<=>nc4ket12+oh 2.000e+011 0.000 31500.0 c4h8ooh1-3o2<=>nc4ket13+oh 2.500e+010 0.000 21400.0 c4h8ooh1-4o2<=>nc4ket14+oh 3.125e+009 0.000 19350.0 c4h8ooh2-1o2<=>nc4ket21+oh 1.000e+011 0.000 28850.0 c4h8ooh2-3o2<=>nc4ket23+oh 1.000e+011 0.000 28850.0 c4h8ooh2-4o2<=>nc4ket24+oh 1.250e+010 0.000 17850.0 !ref: nc4ket12=>c2h5cho+hco+oh 1.050e+016 0.000 41600.0 nc4ket13=>ch3cho+ch2cho+oh 1.050e+016 0.000 41600.0 nc4ket14=>ch2ch2cho+ch2o+oh 1.500e+016 0.000 42000.0 nc4ket21=>ch2o+c2h5co+oh 1.500e+016 0.000 42000.0 nc4ket23=>ch3cho+ch3co+oh 1.050e+016 0.000 41600.0 nc4ket24=>ch2o+ch3coch2+oh 1.500e+016 0.000 42000.0 !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 mvk+ho2<=>ch2choohcoch3 7.000e+010 0.000 7800.0 !!<c2h4+hco 3.127e+013 -0.520 24590.0 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-1+h2o 5.280e+009 0.970 1586.0 nc3h7cho+oh<=>c3h6cho-2+h2o 4.680e+007 1.610 -35.0 nc3h7cho+oh<=>c3h6cho-3+h2o 5.520e+002 3.120 -1176.0 nc3h7cho+ho2<=>c3h6cho-1+h2o2 2.379e+004 2.550 16490.0 nc3h7cho+ho2<=>c3h6cho-2+h2o2 9.640e+003 2.600 13910.0 nc3h7cho+ho2<=>c3h6cho-3+h2o2 3.440e+012 0.050 17880.0 !ref:curran estimate nc3h7cho+ch3o2<=>c3h6cho-1+ch3o2h 2.379e+004 2.550 16490.0 nc3h7cho+ch3o2<=>c3h6cho-2+ch3o2h 9.640e+003 2.600 13910.0 nc3h7cho+ch3o2<=>c3h6cho-3+ch3o2h 3.440e+012 0.050 17880.0 nc3h7co<=>nc3h7+co 1.000e+011 0.000 9600.0 !ref:reverse addn. across double bond. forward from thermrxn. curran 95. c3h6cho-1<=>c2h4+ch2cho 7.400e+011 0.000 21970.0 !ref:curran estimate c2h5chco+h<=>c3h6cho-3 5.000e+012 0.000 1200.0 c2h3cho+ch3<=>c3h6cho-3 1.230e+011 0.000 7800.0 sc3h5cho+h<=>c3h6cho-2 5.000e+012 0.000 2900.0 c3h6+hco<=>c3h6cho-2 1.000e+011 0.000 6000.0 c2h5chco+oh<=>nc3h7+co2 3.730e+012 0.000 -1010.0 c2h5chco+h<=>nc3h7+co 4.400e+012 0.000 1459.0 c2h5chco+o<=>c3h6+co2 3.200e+012 0.000 -437.0 !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 !ref:new fit from tibor nagy based on: !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: ic4h9+o2<=>ic4h9o2 2.260e+012 0.000 0.0 tc4h9+o2<=>tc4h9o2 1.410e+013 0.000 0.0 !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 3.240e+011 0.000 14900.0 tc4h9o2+c3h6<=>tc4h9o2h+c3h5-a 3.240e+011 0.000 14900.0 !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 tc4h9o2+ic4h7<=>tc4h9o+ic4h7o 7.000e+012 0.000 -1000.0 !ref:westbrook estimate ic4h9o2+c2h4<=>ic4h9o2h+c2h3 2.000e+011 0.000 6000.0 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 ic4h9o2<=>ic4h8o2h-i 7.500e+010 0.000 24400.0 tc4h9o2<=>tc4h8o2h-i 9.000e+011 0.000 34500.0 ic4h9o2<=>ic4h8o2h-t 1.000e+011 0.000 29200.0 ic4h9o2<=>ic4h8+ho2 2.265e+035 -7.220 39490.0 tc4h9o2<=>ic4h8+ho2 7.612e+042 -9.410 41490.0 !ref: ic4h8o2h-i+o2<=>ic4h8ooh-io2 2.260e+012 0.000 0.0 tc4h8o2h-i+o2<=>tc4h8ooh-io2 2.260e+012 0.000 0.0 ic4h8o2h-t+o2<=>ic4h8ooh-to2 1.410e+013 0.000 0.0 !ref: ic4h8ooh-io2<=>ic4ketii+oh 5.000e+010 0.000 21400.0 ic4h8ooh-to2<=>ic4ketit+oh 4.000e+011 0.000 31500.0 tc4h8ooh-io2<=>tic4h7q2-i 7.500e+010 0.000 24400.0 !ref:curran estimate ic4h7ooh+ho2<=>tic4h7q2-i 1.000e+011 0.000 10600.0 !ref: ic4h8ooh-io2<=>iic4h7q2-i 3.750e+010 0.000 24400.0 ic4h8ooh-io2<=>iic4h7q2-t 1.000e+011 0.000 29200.0 ic4h8ooh-to2<=>tic4h7q2-i 6.000e+011 0.000 34500.0 !ref:curran estimate ac3h5ooh+ch2o2h<=>iic4h7q2-i 8.500e+010 0.000 10600.0 ic4h7ooh+ho2<=>iic4h7q2-t 1.000e+011 0.000 7800.0 ch2o2h<=>ch2o+oh 9.000e+014 0.000 1500.0 ic4ketii=>ch2o+c2h5co+oh 1.500e+016 0.000 42000.0 ic4ketit=>ch3coch3+hco+oh 9.500e+015 0.000 42540.0 !ref: ic4h8+ho2<=>tc4h8o2h-i 3.970e+011 0.000 12620.0 ic4h8+ho2<=>ic4h8o2h-t 3.970e+011 0.000 12620.0 !ref:green 2003 ic4h8o2h-i<=>cc4h8o+oh 4.470e+011 0.000 21900.0 ic4h8o2h-t<=>ic4h8o+oh 3.090e+012 0.000 13400.0 tc4h8o2h-i<=>ic4h8o+oh 3.980e+012 0.000 17000.0 !ref: ic4h8o2h-i=>oh+ch2o+c3h6 8.451e+015 -0.680 29170.0 ic4h8<=>c3h5-t+ch3 1.920e+066 -14.220 128100.0 ic4h8<=>ic4h7+h 3.070e+055 -11.490 114300.0 ic4h8+h<=>c3h6+ch3 5.680e+033 -5.720 20000.0 !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: ic4h8+ch3o2<=>ic4h7+ch3o2h 1.928e+004 2.600 13910.0 !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 bozzelli c3h5-a+o2 @ 10 atm ic4h7+o2<=>ic3h5cho+oh 2.470e+013 -0.450 23020.0 ic4h7+o2<=>ch3coch2+ch2o 7.140e+015 -1.210 21050.0 ic4h7+o2=>c3h4-a+ch2o+oh 7.290e+029 -5.710 21450.0 !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: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:curran estimate ic4h6oh+ic4h8<=>ic4h7oh+ic4h7 4.700e+002 3.300 19840.0 ic4h6oh+h<=>ic4h7oh 1.000e+014 0.000 0.0 ic4h6oh+h2o2<=>ic4h7oh+ho2 7.830e+005 2.050 13580.0 c3h4-a+ch2oh<=>ic4h6oh 1.000e+011 0.000 9200.0 !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: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: 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: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 !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) tc3h6oh+hco<=>tc3h6ohcho 1.810e+013 0.000 0.0 !ref:analogy with ch3choh --> ch3cho+h. !ref:natarajan & bhaskaran symp. intl. shock 13 ch3coch3+h<=>tc3h6oh 8.000e+012 0.000 9500.0 !ref:based on ic4h8+h<=>ic4h9 ic3h5oh+h<=>tc3h6oh 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: tc3h6o2hco=>ch3coch3+co+oh 4.244e+018 -1.430 4800.0 !ref:!miyoshi, a; matsui, h; washida, n.; j. phys. chem. 1990, 94, 3016 tc3h6oh+o2<=>ch3coch3+ho2 2.230e+013 0.000 0.0 !ref:curran estimate ic3h6co+oh<=>tc3h6oh+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 c3h4-a+oh<=>ch2cch2oh 8.500e+012 0.000 2000.0 END