Table III Thermodynamic property data (Electronic Supplementary Information)
k= A Tn exp(-Ea/RT)
A: cm3 mole –1 s-1 Ea: cal
H2, O2 ,H,OH and O reactions
1.
2.
3.
4.
H2 + OH = H2O + H
2.14E08 1.51
H2 + O2 = OH + OH
1.70E13
0.0
H + O2 = OH + O
1.91E14
0.0
H + O2 + M = HO2 + M
3.61E17 -0.72
H2O/18.6/ CO2/4.2/ H2/2.9/ CO/2.1/
5. 2H + M = H2 + M
1.00E18 -1.0
6. 2H + H2 = 2H2
9.20E16 -0.6
7. 2H + H2O = H2 + H2O
6.00E19 -1.25
8. 2H + CO2 = H2 + CO2
5.49E20 -2.0
9. H + OH + M = H2O + M
8.35E21 -2.0
H2/3.333/ H2O/16.0/ CO2/5.067/ CO/2.533/
10. H + O + M = OH + M
6.02E16 -0.6
H2O/5.0/
11. OH + H2O2 = H2O + HO2
7.08E12
0.0
12. OH + OH = O + H2O
1.23E04
2.62
13. O + HO2 = OH + O2
1.74E13
0.0
14. O + H2 = OH + H
5.13E04
2.67
15. O + O + M = O2 + M
1.89E13
0.0
H2/3.333/ H2O/16.0/ CO2/5.067/ CO/2.533/
16. O + OH + M = HO2 + M
1.00E17
0.0
3430
47780
16440
0
[Emdee et al. 1992]
[Miller and Melius 1992]
[Emdee et al. 1992]
[Miller and Melius 1992]
0
0
0
0
0
[Miller and Melius 1992]
[Miller and Melius 1992]
[Miller and Melius 1992]
[Miller and Melius 1992]
[Baulch et al. 1992] for argon
[a]
0 [Miller and Melius 1992]
1430 [Emdee et al. 1992]
-1878 [Emdee et al. 1992]
-400 [Emdee et al. 1992]
6290 [Emdee et al. 1992]
-1790 [Tsang and Hampson 1986]; argon
[a]
0 [Zhang and McKinnon 1995]
Peroxyl (HO2) reactions
17. HO2 + H = H2O + O
18. HO2 + H = H2 + O2
19. HO2 + H = OH + OH
20. HO2 + OH = H2O + O2
21. HO2 + HO2 = H2O2 + O2
3.00E13
6.61E13
1.40E14
7.50E12
2.00E12
0.0
0.0
0.0
0.0
0.0
1070
2130
1073
0
0
[Baulch et al. 1992]
[Emdee et al. 1992]
[Miller and Melius 1992]
[Miller and Melius 1992]
[Miller and Melius 1992]
H2O2 reactions
22. H2O2 + M = OH + OH + M
1.81E16
0.0
H2/3.333/ H2O/16.0/ CO2/5.067/ CO/2.533/
23. H2O2 + H = HO2 + H2
4.79E13
0.0
24. H2O2 + H = OH + H2O
1.00E13 0.0
25. H2O2 + O = OH + HO2
9.55E06
2.0
26. H2O2 + O = O2 + H2O
9.55E06
2.0
42920 [Baulch et al. 1992] for argon
[a]
7950 [Emdee et al. 1992]
3590 [Emdee et al. 1992]
3970 [Emdee et al. 1992]
3970 [Emdee et al. 1992]
HCO reactions
27. HCO + O = CO2 + H
3.00E13
28. HCO + O2 = CO2 + OH
3.31E12
29. HCO + HO2 = CO2 + OH + H 3.00E13
30. HCO + CH3O = CH3OH + CO 9.04E13
31. 2HCO = CH2O + CO
4.52E13
0.0
-0.4
0.0
0.0
0.0
0 [Miller and Melius 1992]
0 [Baulch et al. 1992]
0 [Zhang and McKinnon 1995]
0 [Tsang and Hampson 1986]
0 [Baggott et al. 1986]
32. HCO + O2 = CO + HO2
33. HCO + OH = CO + H2O
34. HCO + M = H + CO + M
35. HCO + H = CO + H2
36. HCO + O = CO + OH
37. 2HCO = 2CO + H2
3.30E13
3.02E13
2.50E14
9.04E13
3.00E13
3.01E12
-0.4
0.0
0.0
0.0
0.0
0.0
0 [Miller and Melius 1992]
0 [Emdee et al. 1992]
16802 [Miller and Melius 1992]
0 [Baulch et al. 1992]
0 [Miller and Melius 1992]
0 [Zhang and McKinnon 1995]
CO and CO2 reactions
38. CO + O + M = CO2 + M
6.17E14 0.0
H2/3.333/ H2O/16.0/ CO2/5.067/ CO/2.533/
39. CO + OH = CO2 + H
6.32E06 1.50
40. CO + O2 = CO2 + O
2.51E12 0.0
41. CO + HO2 = CO2 + OH
6.03E13 0.0
3000 [Tsang and Hampson 1986]
[a]
-497 [Baulch et al. 1992]
47690 [Emdee et al. 1992]
22950 [Emdee et al. 1992]
Methine (CH) and C reactions
42. CH + H2 = CH3
43. CH + H2 = HCH + H
44. CH + O = C + OH
45. CH + O = CO + H
46. CH + O2 = CO + OH
47. CH + O2 = HCO + O
48. CH + OH = HCO + H
49. CH + OH = C + H2O
50. CH + CO2 = HCO + CO
51. CH + H = C + H2
52. CH + H2O = CH2O + H
53. CH + H2O = CH2OH
54. C + O2 = CO + O
55. C + OH = CO + H
3.19E25
2.39E15
1.52E13
5.70E13
3.30E13
3.30E13
3.00E13
4.00E07
3.40E12
1.50E14
1.17E15
5.71E12
2.00E13
5.00E13
-4.99
-0.39
0.0
0.0
0.0
0.0
0.0
2.0
0.0
0.0
-0.75
0.0
0.0
0.0
3.43E09
2.19E08
3.31E16
1.80E13
1.23E06
4.40E06
1.18
1.8
0.0
0.0
3.0
2.0
2710 [QRRK, 20 torr]b
2890 [QRRK, 20 torr]b
4732 [Murrel and Rodriguez 1986]
0 [Miller and Melius 1992]
0 [Baulch et al. 1992]
0 [Miller and Melius 1992]
0 [Miller and Melius 1992]
3000 [Miller and Melius 1992]
690 [Miller and Melius 1992]
0 [Miller and Melius 1992]
0 [Miller and Melius 1992]
-755 [Zabarnick et al. 1986]
0 [Miller and Melius 1992]
0 [Miller and Melius 1992]
Formaldehyde (CH2O) reactions
56. CH2O + OH = HCO + H2O
57. CH2O + H = HCO + H2
58. CH2O + M = HCO + H + M
59. CH2O + O = HCO + OH
60. CH2O + O2 = HO2 + HCO
61. CH2O + HO2 = HCO + H2O2
-447 [Miller and Melius 1992]
3000 [Miller and Melius 1992]
81000 [Miller and Melius 1992]
3080 [Miller and Melius 1992]
52060 [Hidaka et al. 1993]
12000 [Hidaka et al. 1993]
Singlet Methylene (1CH2, CH2) reactions
62. CH2 + CH4 = 2CH3
63. CH2 + H2 = CH3 + H
64. CH2 + H2O = HCH + H2O
65. CH2 + H = HCH + H
66. CH2 + O = H + H + CO
67. CH2 + O = H2 + CO
68. CH2 + O2 = CO2 + 2H
69. CH2 + O2 = O + CH2O
4.00E13 0.0
7.00E13 0.0
3.00E13 0.0
2.00E14 0.0
3.00E13
0.0
7.83E12 0.0
7.83E12 0.0
7.83E12 0.0
0
0
0
0
0
0
0
0
[Miller and Melius 1992]
[Miller and Melius 1992]
[Miller and Melius 1992]
[Miller and Melius 1992]
[Miller and Melius 1992]
[Zhang and McKinnon 1995]
[Zhang and McKinnon 1995]
[Zhang and McKinnon 1995]
70. CH2 + O2 = H2 + CO2
71. CH2 + O2 = H + CO + OH
72. CH2 + OH = CH2O + H
73. CH2 + CO2 = CH2O + CO
74. CH2 + HO2 = CH2O + OH
75. CH2 + H2O2 = CH3O + OH
76. CH2 + HCO = CO + CH3
77. CH2 + CH2O = HCO + CH3
78. CH2 + O = CH + OH
7.83E12 0.0
7.83E12 0.0
3.01E13 0.0
3.00E12 0.0
3.01E13 0.0
3.01E13 0.0
1.81E13 0.0
1.20E12 0.0
3.00E14 0.0
0 [Zhang and McKinnon 1995]
0 [Zhang and McKinnon 1995]
0 [Miller and Melius 1992]
0 [Miller and Melius 1992]
0 [Zhang and McKinnon 1995]
0 [Zhang and McKinnon 1995]
0 [Zhang and McKinnon 1995]
0 [Zhang and McKinnon 1995]
11923 [Frank and Just 1984]
Triplet Methylene (3CH2, HCH) reactions
79. HCH + O = CO + 2H
80. HCH + O = CO + H2
81. HCH + O2 = CO2 + 2H
82. HCH + O2 = CH2O + O
83. HCH + O2 = CO2 + H2
84. HCH + O2 = CO + H2O
85. HCH + O2 = CO + OH + H
86. HCH + O2 = HCO + OH
87. HCH + OH = CH + H2O
88. HCH + OH = CH2O + H
89. HCH + CO2 = CH2O + CO
90. CH2 + M = HCH + M
H/0.0/ H2O/0.0/ C2H2/0.0/
91. HCH + HCO = CH3 + CO
92. HCH + CH3O = CH3 + CH2O
5.00E13
3.00E13
1.60E12
5.00E13
6.90E11
1.90E10
8.60E10
4.30E10
1.13E07
2.50E13
1.10E11
1.00E13
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
2.0
0.0
0.0
0.0
1.81E13
1.81E13
0.0
0.0
0 [Miller and Melius 1992]
0 [Miller and Melius 1992]
1000 [Miller and Melius 1992]
9000 [Miller and Melius 1992]
500 [Miller and Melius 1992]
-1000 [Miller and Melius 1992]
-500 [Miller and Melius 1992]
-500 [Miller and Melius 1992]
3000 [Miller and Melius 1992]
0 [Miller and Melius 1992]
1000 [Miller and Melius 1992]
0 [Miller and Melius 1992]
0 [Zhang and McKinnon 1995]
0 [Zhang and McKinnon 1995]
Methyl (CH3) reactions
93. CH3 + M = HCH + H + M
2.72E36 -5.309 117084 [Su and Teitelbaum 1994]c
94. CH3 + H + M = CH4 + M
6.19E23 -1.80
0 [Baulch et al. 1992, for argon]
95. CH3 + H = HCH + H2
6.03E13 0.0
15103 [Baulch et al. 1992]
96. CH3 + O = CH2O + H
7.17E13 0.0
0 [Lim/Michael '93, Marcy et al. '01]d
97. CH3 + O = HCO + H2
1.26E13 0.0
0 [Lim/Michael '93, Marcy et al. '01]d
98. CH3 + O = CH3O
1.78E14 -2.14
603 [Dean and Westmoreland 1987]e
99. CH3 + O2 = CH3O + O
7.26E11 0.39
27363 [Dean and Westmoreland 1987]e
100. CH3 + OH = CH3OH
1.24E43 -9.49
10471 [Dean and Westmoreland 1987]e
101. CH3 + OH = CH2OH + H
1.09E11 0.4
-708 [Zhang and McKinnon 1995]
102. CH3 + OH = CH3O + H
8.93E11 -0.02
13073 [Dean and Westmoreland 1987]e
103. CH3 + OH = HCH + H2O
7.50E06 2.0
5000 [Zhang and McKinnon 1995]
104. CH3 + OH = CH2O + H2
3.98E10 -0.02
8765 [Dean and Westmoreland 1987]e
105. CH3 + HO2 = CH3O + OH
1.81E13 0.0
0 [Baulch et al. 1992]
106. CH3 + HCO = CH4 + CO
2.65E13 0.0
0 [Mulenko 1987]
107. CH3 + CH2OH = CH4 + CH2O 2.41E12 0.0
0 [Tsang 1987]
108. CH3 + CH3O = CH4 + CH2O 2.41E13 0.0
0 [Tsang et al. 1986]
109. CH3 + CH2O = CH4 + HCO
7.77E-8 6.10
1970 [Baulch et al. 1994]
110. CH3 + CH3 = C2H5 + H
8.92E11 -0.005 11850 [QRRK, 20 torr]f
111. CH3 + CH3 = C2H4 + H2
1.00E16 0.0
32030 [Warnatz 1984]
112. CH3 + CH3 = C2H6
9.18E49 -11.851 11590 [QRRK, 20 torr]f
Hydroxymethyl (CH2OH) reactions
113. CH2OH + M = CH2O + H + M
1.67E24
114. CH2OH +O = CH2O + OH
1.00E13
115. CH2OH + O2 = CH2O + HO2
2.41E14
116. CH2OH + OH = CH2O + H2O
1.00E13
117. CH2OH + H = CH2O + H2
2.00E13
118. CH2OH+ HO2 = CH2O + H2O2
1.20E13
119. CH2OH + HCO = CH3OH + CO
1.20E14
120. CH2OH + CH2O = CH3OH + HCO 5.54E03
121. 2CH2OH = CH3OH + CH2O
4.82E12
122. CH2OH + HCO = 2CH2O
1.81E14
-2.5
34190 [Emdee et al. 1992]
0.0
0 [Miller and Melius 1992]
0.0
5000 [Emdee et al. 1992]
0.0
0 [Miller and Melius 1992]
0.0
0 [Miller and Melius 1992]
0.0
0 [Zhang and McKinnon 1995]
0.0
0 [Zhang and McKinnon 1995]
2.81
5682 [Zhang and McKinnon 1995]
0.0
0 [Zhang and McKinnon 1995]
0.0
0 [Tsang 1987]
Methoxy (CH3O) reactions
123. CH3O + M = CH2O + H + M
124. CH3O + H = CH2O + H2
125. CH3O + OH = CH2O + H2O
126. CH3O + O = CH2O + OH
127. CH3O + O2 = CH2O + HO2
128. CH3O + HO2 = CH2O + H2O2
129. CH3O + CO = CH3 + CO2
5.42E13
2.00E13
1.00E13
1.00E13
6.30E10
3.01E11
1.57E13
0.0 13490 [Baulch et al. 1994]
0.0
0 [Miller and Melius 1992]
0.0
0 [Miller and Melius 1992]
0.0
0 [Miller and Melius 1992]
0.0
2600 [Miller and Melius 1992]
0.0
0 [Zhang and McKinnon 1995]
0.0 11797 [Zhang and McKinnon 1995]
Methanol (CH3OH) reactions
130. CH3OH + M = CH3 + OH + M
3.50E16
131. CH3OH + M = CH2OH + H + M
1.75E15
132. CH3OH + M = CH2 + H2O + M
7.00E15
133. CH3OH + CH3 = CH2OH + CH4
3.19E01
134. CH3OH + CH3 = CH3O + CH4
1.45E01
135. CH3OH + HO2 = H2O2 + CH2OH
9.64E10
136. CH3OH + O = OH + CH2OH
3.80E05
137. CH3OH + O = OH + CH3O
1.00E13
138. CH3OH + O2 = CH2OH + HO2
2.05E13
139. CH3OH + OH = H2O + CH2OH
1.00E13
140. CH3OH + OH = H2O + CH3O
1.00E13
141. CH3OH + CH2OH = CH3OH + CH3O 7.83E09
142. CH3OH + H = CH2OH + H2
3.98E13
143. CH3OH + H = CH3O + H2
3.98E13
144. CH3OH + HCH = CH2OH + CH3
1.58E12
0.0
0.0
0.0
3.17
3.10
0.0
2.5
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
66444 [Zhang and McKinnon 1995]
66444 [Zhang and McKinnon 1995]
66444 [Zhang and McKinnon 1995]
7172 [Zhang and McKinnon 1995]
6935 [Zhang and McKinnon 1995]
12579 [Zhang 1987]
3080 [Zhang and McKinnon 1995]
4684 [Warnatz 1984]
44717 [Zhang and McKinnon 1995]
1697 [Zhang and McKinnon 1995]
1697 [Zhang and McKinnon 1995]
12062 [Tsang 1987]
6095 [Zhang and McKinnon 1995]
6095 [Zhang and McKinnon 1995]
5736 [Zhang and McKinnon 1995]
Methane (CH4) reactions
145. CH4 + O2 = CH3 + HO2
146. CH4 + H = CH3 + H2
147. CH4 + OH = CH3 + H2O
148. CH4 + O = CH3 + OH
149. CH4 + HO2 = CH3 + H2O2
7.94E13
1.48E14
1.57E07
6.92E08
1.81E11
0.0 56000
0.0 13585
1.83 2780
1.56 8490
0.0 18580
5.00E13
0.0
[Miller and Melius 1992]
[Knyazev et al. 1996a]
[Baulch et al. 1992]
[Baulch et al. 1992]
[Emdee et al. 1992]
C2O and C2 reactions
150. C2O + H = CH + CO
0 [Miller and Melius 1992]
151. C2O + O = CO + CO
152. C2O + OH = CO + CO + H
153. C2O + O2 = 2CO + O
154. C2 + OH = C2O + H
155. C2 + O2 = 2CO
5.00E13
2.00E13
2.00E13
5.00E13
5.00E13
0.0
0.0
0.0
0.0
0.0
0
0
0
0
0
[Miller and Melius 1992]
[Miller and Melius 1992]
[Miller and Melius 1992]
[Miller and Melius 1992]
[Miller and Melius 1992]
Ethynyl (C2H) reactions
156. C2H + M = C2 + H + M
157. C2H + O = CO + CH
158. C2H + O2 = HCO + CO
159. C2H + O2 = H + 2CO
160. C2H + OH = CH2 + CO
161. C2H + OH = C2+ H2O
162. C + HCH = C2H + H
163. CH + HCH= C2H + 2H
164. C2 + H2 = C2H + H
4.68E16 0.0 124000
5.00E13 0.0
0
2.41E12 0.0
0
3.52E13 0.0
0
1.81E13 0.0
0
4.00E07 2.0
8000
5.00E13 0.0
0
5.49E22 -2.41 11520
4.00E05 2.4
1000
[Colket 1986]
[Miller and Melius 1992]
[Zhang and McKinnon 1995]
[Miller and Melius 1992]
[Tsang and Hampson 1986]
[Miller and Melius 1992]
[Miller and Melius 1992]
[Westmoreland 1986]
[Miller and Melius 1992]
HCCO reactions
165. HCCO + H = CH2 + CO
166. HCCO + O = 2CO + H
167. HCCO + H = HCCOH
168. HCCO + OH = C2O + H2O
169. HCCO + O2 = 2CO + OH
170. HO2 + C2H = HCCO + OH
171. C2H + O2 = HCCO + O
172. C2H + OH = HCCO + H
1.00E14 0.0
0 [Miller and Melius 1992]
1.00E14 0.0
0 [Miller and Melius 1992]
1.85E39 -8.521 6430 [QRRK, 20 torr]f
3.00E13 0.0
0 [Miller and Melius 1992]
1.46E12 0.0
2500 [Emdee et al. 1992]
1.81E13 0.0
0 [Tsang and Hampson 1986]
5.00E13 0.0
1500 [Baulch et al. 1992]
2.00E13 0.0
0 [Miller and Melius 1992]
CH2CO reactions
173. CH2CO + M = HCH + CO + M
3.60E15 0.0 59235
H2/2.5/ H2O/16.0/ CO/1.9/ CO2/3.8/ CH4/16.0/ CH3OH/5.0/
174. CH2CO + O = HCO + HCO
2.00E13 0.0 2293
175. CH2CO + O = CH2 + CO2
1.75E12 0.0 1350
176. CH2CO + H = HCCO + H2
5.00E13 0.0 8000
177. CH2CO + O = HCCO + OH
1.00E13 0.0 8000
178. CH2O + CH = CH2CO + H
9.46E13 0.0 -515
179. CH2 + CO = CH2CO
6.00E08 0.0
0
180. CH2CO + OH = HCCO + H2O
7.50E12 0.0 2000
181. CH2CO + OH = CH2O + HCO
2.80E13 0.0
0
182. CH2CO + OH = CH3O + CO
2.80E13 0.0
0
183. HCCOH + H = CH2CO + H
1.00E13 0.0
0
[Miller and Melius 1992]
[Zhang and McKinnon 1995]
[Miller and Melius 1992]
[Miller and Melius 1992]
[Miller and Melius 1992]
[Miller and Melius 1992]
[QRRK, 20 torr]f
[Miller and Melius 1992]
[Zhang and McKinnon 1995]
[Baulch et al. 1992]
[Miller and Melius 1992]
Acetylene (C2H2) reactions
184. C2H2 + M = C2H + H + M
185. C2H2 + O2 = C2H + HO2
186. C2H2 + H = C2H + H2
187. C2H2 + H = CH + CH2
188. C2H2 + H2 = C2H4
4.20E16 0.0 107000
1.20E13
0.0 74475
6.03E13
0.0 27820
1.02E16
0.0 125076
1.41E41 -9.06 51130
[Miller and Melius 1992]
[Zhang and McKinnon 1995]
[Baulch et al. 1992]
[Lee et al. 1993]
[QRRK, 20 torr]g
189. C2H2 + OH = C2H + H2O
190. C2H2 + OH = HCCOH + H
191. C2H2 + OH = CH2CO + H
192. C2H2 + OH = CH3 + CO
193. CH3OH + C2H = CH3O + C2H2
194. CH3OH + C2H = CH2OH + C2H2
195. C2H + CH4 = C2H2 + CH3
196. HCCO + CH = C2H2 + CO
197. HCCO + HCCO = C2H2 + 2CO
198. HO2 + C2H2 = CH2CO + OH
199. HCO + C2H = C2H2 + CO
200. C + CH3 = C2H2 + H
201. CH2 + C2H2 = HCH + C2H2
202. CH2 + CH2 = C2H2 + H2
203. CH3O + C2H = CH2O + C2H2
204. 2HCH = C2H2 + H2
205. CH + HCH = C2H2 + H
206. C2H + CH2OH = C2H2 + CH2O
207. C2H + C2H = C2H2 + C2
208. C2H + CH2 = CH + C2H2
209. C2H2 + O = C2H + OH
210. C2H2 + O = HCH + CO
211. C2H2 + O = HCCO + H
212. HCH + C2H = CH + C2H2
3.37E07
5.04E05
2.18E-4
4.83E-4
1.21E12
6.03E12
1.81E12
5.00E13
1.00E13
6.03E09
6.03E13
5.00E13
4.00E13
3.01E13
2.41E13
4.02E14
2.50E12
3.61E13
1.81E12
1.81E13
3.16E15
1.40E06
5.80E06
1.81E13
2.0
2.3
4.5
4.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
-0.47
-3.68
0.0
0.0
0.0
-0.6
2.09
2.09
0.0
14000 [Miller and Melius 1992]
13500 [Miller and Melius 1992]
-1000 [Miller and Melius 1992]
-2000 [Miller and Melius 1992]
0 [Tsang 1987]
0 [Tsang 1987]
497 [Tsang and Hampson 1986]
0 [Miller and Melius 1992]
0 [Miller and Melius 1992]
7949 [Tsang and Hampson 1986]
0 [Tsang and Hampson 1986]
0 [Miller and Melius 1992]
0 [Miller and Melius 1992]
0 [Zhang and McKinnon 1995]
0 [Zhang and McKinnon 1995]
480 [Westmoreland 1986]
4190 [Westmoreland 1986]
0 [Tsang 1987]
0 [Tsang and Hampson 1986]
0 [Tsang and Hampson 1986]
15000 [Miller and Melius 1992]
1562 [Emdee et al. 1992]
1562 [Emdee et al. 1992]
0 [Zhang and McKinnon 1995]
2.74E22
1.21E13
3.00E13
3.00E13
3.00E13
3.09E14
3.00E13
2.00E13
7.12E21
7.30E11
3.00E13
4.58E16
1.34E06
2.00E13
3.00E13
5.00E13
1.99E13
1.81E13
1.81E13
-4.061 37040 [Knyazev et al. 1996b, 20 torr]
0.0
0 [Baulch et al. 1992]
0.0
0 [Miller and Melius 1992]
0.0
0 [Baulch et al. 1992]
0.0
0 [Baulch et al. 1992]
-1.98
620 [Westmoreland 1986]
0.0
0 [Miller and Melius 1992]
0.0
0 [Frank and Just 1984]
-3.9
2460 [Westmoreland 1986]
0.0
9004 [Tsang 1987]
0.0
0 [Baulch et al. 1992]
-1.39 1015 [Mebel et al. 1996a]
1.61
-383 [Mebel et al. 1996a]
0.0
0 [Miller and Melius 1992]
0.0
0 [Miller and Melius 1992]
0.0
0 [Miller and Melius 1992]
0.0
0 [Fahr et al. 1999]
0.0
0 [Tsang and Hampson 1986]
0.0
0 [Zhang and McKinnon 1995]
5.07E07
1.93
Vinyl (C2H3) reactions
213. C2H3 = C2H2 + H
214. C2H3 + H = C2H2 + H2
215. C2H3 + O = CH2CO + H
216. C2H3 + O = C2H2 + OH
217. C2H3 + O = CO + CH3
218. CH + HCH = C2H3
219. CH + CH3 = C2H3 + H
220. CH2 + CH2 = C2H3 + H
221. 2HCH = C2H3 + H
222. CH2OH + C2H2 = C2H3 + CH2O
223. C2H3 + O = HCO + CH2
224. C2H3 + O2 = CH2O + HCO
225. C2H3 + O2 = C2H2 + HO2
226. C2H3 + OH = C2H2 + H2O
227. C2H3 + C2H = 2C2H2
228. C2H3 + CH = HCH + C2H2
229. C2H3 + CH3 = C2H2 + CH4
230. C2H3 + CH2 = CH3 + C2H2
231. HCH + C2H3 = CH3 + C2H2
Ethylene (C2H4) reactions
232. C2H4 + H = C2H3 + H2
12951 [Knyazev et al. 1996a]
233. C2H4 + H = C2H5
8.42E08 1.49
990 [Tsang and Hampson 1986]
234. 2HCH = C2H4
1.11E20 -3.43
2070 [Westmoreland 1986]
235. HCH + CH3 = C2H4 + H
4.20E13
0.0
0 [Westmoreland 1986]
236. CH3O + C2H3 = CH2O + C2H4
2.41E13
0.0
0 [Zhang and McKinnon 1995]
237. CH2CO + CH2 = C2H4 + CO
1.60E14
0.0
0 [Miller and Melius 1992]
238. C2H3 + H2O2 = C2H4 + HO2
1.21E10
0.0
-596 [Tsang and Hampson 1986]
239. C2H3 + CH2O = C2H4 + HCO
5.43E03 2.81
5862 [Tsang and Hampson 1986]
240. C2H3 + CH2OH = C2H4 + CH2O 3.01E13
0.0
0 [Tsang 1987]
241. CH3 + CH2 = C2H4 + H
4.94E13 -0.076
94 [Westmoreland 1986]
242. CH + CH4 = C2H4 + H
6.00E13 0.0
0 [Miller and Melius 1992]
243. C2H4 + O = CH3 + HCO
1.60E09
1.2
746 [Miller and Melius 1992]
244. C2H4 + OH = C2H3 + H2O
2.02E13
0.0
5955 [Miller and Melius 1992]
245. C2H4 + OH = CH3 + CH2O
1.05E12
0.0
-916 [Zhang and McKinnon 1995]
246. C2H4 + O2 = C2H3 + HO2
4.22E13
0.0
57594 [Zhang and McKinnon 1995]
247. C2H4 + CH3 = C2H3 + CH4
4.16E12
0.0
11128 [Baulch et al. 1992]
248. C2H4 + C2H2 = 2C2H3
2.41E13
0.0
68360 [Tsang and Hampson 1986]
249. C2H3 + HCO = C2H4 + CO
9.04E13
0.0
0 [Tsang and Hampson 1986]
Ethyl (C2H5) reactions
250. C2H5 + O = C2H4 + OH
5.00E13
0.0
0 [Zhang and McKinnon 1995]
251. C2H5 + O = CH2O + CH3
1.61E13
0.0
0 [Tsang and Hampson 1986]
252. HO2 + C2H5 = C2H4 + H2O2
3.01E11
0.0
0 [Tsang and Hampson 1986]
253. HCH + CH3 = C2H5
2.53E20 -3.49 2030 [Westmoreland 1986]
254. CH3 + C2H5 = C2H4 + CH4
1.95E13 -0.5
0 [Tsang and Hampson 1986]
255. CH3 + CH2 = C2H5
1.11E19 -3.20
1780 [Westmoreland 1986]
256. C2H + C2H5 = C2H2 + C2H4
1.81E12
0.0
0 [Tsang and Hampson 1986]
257. C2H5 + H = C2H4 + H2
1.81E12
0.0
0 [Tsang and Hampson 1986]
258. C2H5 + O2 = C2H4 + HO2
1.92E07
1.02 -2035 [Miller et al. 2000a]
259. 2C2H4 = C2H5 + C2H3
4.82E14
0.0
71539 [Tsang and Hampson 1986]
260. C2H5 + OH = C2H4 + H2O
2.41E13
0.0
0 [Tsang and Hampson 1986]
261. C2H5 + HO2 = CH3 + CH2O + OH 2.40E13
0.0
0 [Zhang and McKinnon 1995]
262. CH2 + C2H5 = C2H4 + CH3
9.03E12
0.0
0 [Zhang and McKinnon 1995]
263. HCH + C2H5 = CH3 + C2H4
1.81E13 0.0
0 [Zhang and McKinnon 1995]
Ethane (C2H6) reactions
264. C2H6 + CH3 = C2H5 + CH4
265. C2H6 + H = C2H5 + H2
266. C2H6 + O = C2H5 + OH
267. C2H6 + OH = C2H5 + H2O
268. C2H6 + O2 = C2H5 + HO2
269. C2H6 + HO2 = C2H5 + H2O2
270. HCO + C2H5 = C2H6 + CO
271. C2H4 + C2H5 = C2H3 + C2H6
272. CH2 + C2H6 = CH3 + C2H5
273. C2H6 + HCO = C2H5 + CH2O
274. 2C2H5 = C2H6 + C2H4
275. C2H3 + C2H5 = C2H6 + C2H2
276. C2H2 + C2H5 = C2H6 + C2H
5.50E-1
5.40E02
3.00E07
8.70E09
6.03E13
2.95E11
1.21E14
6.32E02
1.20E14
4.70E04
1.39E12
4.82E11
2.71E11
4.0
3.5
2.0
1.05
0.0
0.0
0.0
3.13
0.0
2.7
0.0
0.0
0.0
8300 [Miller and Melius 1992]
5210 [Miller and Melius 1992]
5115 [Miller and Melius 1992]
1810 [Miller and Melius 1992]
51870 [Baulch et al. 1992]
14940 [Tsang and Hampson 1986]
0 [Tsang and Hampson 1986]
18010 [Tsang and Hampson 1986]
0 [Miller and Melius 1992]
18233 [Zhang and McKinnon 1995]
0 [Zhang and McKinnon 1995]
0 [Zhang and McKinnon 1995]
23446 [Zhang and McKinnon 1995]
Dimethylether (CH3OCH3): Formation and Consumption
277. CH3 + CH3O = CH3OCH3
1.21E13
278. CH3OCH3 + H = CH3OCH2 + H2
1.90E13
279. CH3OCH3 + OH =CH3OCH2 + H2O 6.27E12
280. CH3OCH3 + O= CH3OCH2 + OH
5.00E13
281. CH3OCH3 + CH3 = CH3OCH2 + CH4 3.55E12
282. CH3OCH2 = CH3 + CH2O
1.60E13
0.0
0.0
0.0
0.0
0.0
0.0
0
5166
739
4571
11800
25440
[Tsang and Hampson 1986]
[Faubel et al. 1979]
[Tully and Droege 1987]
[Herron 1988]
[Batt et al. 1982]
[Sehested et al. 1997]
Acetaldehyde Radical (CH2CHO) reactions
283. CH + CH2O = CH2CHO
284. C2H4 + O = CH2CHO + H
285. C3H6 + O = CH2CHO + CH3
9.64E13
1.21E06
1.08E06
286. C4H8 + O = CH2CHO + C2H5
5.14E06
287. CH2CHO = CH2CO + H
288. CH2CHO = CH3CO
1.58E13
1.00E13
0.0
2.08
2.15
-517 [Baulch et al. 1992]
0 [Baulch et a 1992]
-795 [Knyazev et al. 1992/
Tsang 1991]h
1.95
-596 [Koda et al.1991/
Ko et al. 1991a]i
0.0
34970 [Colket et al. 1975]
0.0
47100 [Colket et al. 1975]
CH3CO Formation and Consumption
289. CH3CO = CH3 + CO
290. CH3CO + CH3 = CH3COCH3
291. CH3CO + CH3 = CH2CO + CH4
292. CH3CO + O = CH3 + CO2
293. CH3CO + OH = CH2CO + H2O
294. CH3CO + H = CH3 + HCO
8.74E42 -8.62 22424 [Tsang and Hampson 1986]
4.04E15 -0.80
0 [Tsang and Hampson 1986]
6.06E14 -0.80
0 [Hassinen et al. 1990/Tsang and
Hampson 1986]j
9.64E12 0.0
0 [Tsang and Hampson 1986]
1.21E13
0.0
0 [Tsang and Hampson 1986]
3.30E13
0.0
0 [Bartels et al. 1990]k
Acetaldehyde (CH3CHO) and acetone (CH3COCH3)
295. IC3H7 + HO2 = CH3CHO + CH3 + OH 2.41E13 0.0
296. IC3H7 + O = CH3CHO + CH3
4.82E13 0.0
297. IC3H7 + O = CH3COCH3 + H
4.82E13 0.0
298. C2H4 + HO2 = CH3CHO + OH
6.03E09 0.0
299. C2H5 + O = CH3CHO + H
6.62E13 0.0
300. C2H5 + O2 = CH3CHO + OH
4.55E13 -1.03
301. C2H3 + OH = CH3CHO
302. CH3CHO = CH3 + HCO
303. CH3CHO + H = CH3CO + H2
304. CH3CHO + OH = CH3CO + H2O
305. CH3CHO + O = CH3CO + OH
306. CH3CHO + CH3 = CH3CO + CH4
307. CH3CHO + CH3 = CH3COCH3 + H
3.01E13
7.00E15
4.00E13
1.00E13
5.00E12
1.99E-6
1.66E10
0.0
0.0
0.0
0.0
0.0
5.64
0.0
6.80E13
1.00E14
5.00E13
0.0
0.0
0.0
0
0
0
7949
0
9665
[Tsang 1988]
[Tsang 1988]
[Tsang 1988]
[Tsang and Hampson 1986]
[Baulch 1992]
[Bozzelli and Dean 1990,
0.01 atm]
0 [Tsang and Hampson 1986]
81674 [Baulch 1992]
4207 [Warnatz 1984]
0 [Warnatz 1984]
1792 [Warnatz 1984]
2464 [Baulch 1992]
12398 [Liu and Laidler 1968]
Propynylidene (C3H2) reactions
308. C3H2 + O = C2H + HCO
309. C3H2 + O = C2H2 + CO
310. C3H2 + OH = C2H2 + HCO
0 [Warnatz et al. 1982]
0 [Miller and Melius 1992]
0 [Miller and Melius 1992]
311. C3H2 + OH = CHCHCHO
3.01E13
0.0
0 [rxn. 301.]
Propargyl (H2CCCH) reactions
312. H2CCCH = C3H2 + H
313. H2CCCH + H = C3H2 + H2
314. H2CCCH + OH = C3H2 + H2O
315. H2CCCH + O = C3H2 + OH
316. CH3 + C2H = H2CCCH + H
317. C2H + CH2OH = H2CCCH + OH
318. C2H + C2H5 = CH3 + H2CCCH
319. C2H2 + HCCO = H2CCCH + CO
320. H2CCCH + O2 = CH2CO + HCO
321. CH2 + C2H2 = H2CCCH + H
322. HCH + C2H2 = H2CCCH + H
323. H2CCCH + O = C2H + CH2O
5.20E12
0.0
78447 [Scherer et al. 2000]
5.00E13
0.0
1000 [Miller and Melius 1992]
2.00E13
0.0
0 [Pauwels et al. 1995]
3.20E12
0.0
0 [Warnatz et al. 1982]
2.41E13
0.0
0 [Tsang and Hampson 1986]
1.21E13
0.0
0 [Tsang 1987]
1.81E13 0.0
0 [Tsang and Hampson 1986]
1.10E11 0.0
3000 [Miller and Melius 1992]
3.00E10
0.0
2868 [Miller and Melius 1992]
8.48E25 -3.736 3774 [QRRK, 20 torr]l
1.20E13 0.0
6600 [Boehland et al. 1986]
7.17E13
0.0
0 [rxn. 96.]
2-Propynal and its radical: HCCCHO and HCCCO
324. H2CCCH + O = HCCCHO + H
325. C3H2 + O = HCCCHO
326. CHCHCHO + H = HCCCHO + H2
327. CHCHCHO + OH = HCCCHO + H2O
328. C2H + CH3CO = CH3 + HCCCO
329. HCCCHO = C2H2 + CO
330. HCCCHO + O = HCCCO + OH
331. HCCCHO + OH = HCCCO + H2O
332. C2H + CO = HCCCO
6.03E13
6.62E12
1.21E13
2.00E13
1.81E13
8.51E14
5.68E12
1.60E13
1.51E11
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0 [rxn. 335.]
3060 [rxn. 336.]
0 [rxn. 214.]
0 [rxn. 226.]
0 [rxn. 318.]
70940 [Saito et al. 1990]
1542 [rxn. 352.]
0 [rxn. 339.]
4810 [rxn. 342.]
2-propenal (acrolein, CH2CHCHO): Formation and Consumption
333. H2CCCH + OH = CH2CHCHO
3.01E13
334. HCO + C2H3 = CH2CHCHO
1.81E13
335. C3H5 + O = CH2CHCHO + H
6.03E13
336. C3H4 + O = CH2CHCO + H
6.62E12
337. C2H3 + CH3CO = CH3 + CH2CHCO
1.81E13
338. CH2CHCHO + O = CH2CHCO + OH
5.68E12
339. CH2CHCHO + OH = CH2CHCO + H2O 1.60E13
340. CH2CHCHO+C2H5=CH2CHCO+C2H6 1.20E13
341. CH2CHCHO+IC3H7=CH2CHCO+C3H8 1.02E10
342. C2H3 + CO = CH2CHCO
1.51E11
343. CH2CHCHO + H = CHCHCHO + H2
5.07E07
344. CH2CHCHO + OH = CHCHCHO + H2O 2.02E13
345. CH2CHCHO + CH3 = CHCHCHO + CH4 4.16E12
346. CHCHCHO + H = CH2CHCHO
5.36E14
347. CHCHCHO = C2H2 + HCO
2.95E12
0.0
0 [rxn. 301.]
0.0
0 [Tsang and Hampson 1986]
0.0
0 [Tsang 1991]
0.0
3060 [Aleksandrov et al. 1980]
0.0
0 [Tsang and Hampson 1986]
0.0
1542 [rxn. 352.]
0.0
0 [Maldotti et al. 1992]
0.0
12647 [rxn. 354.]
0.0
6840 [Szirovicza 1985]
0.0
4810 [Tsang and Hampson 1986]
1.93 12951 [rxn. 232.]
0.0
5955 [rxn. 244.]
0.0
11128 [rxn. 247.]
0.0
982 [m]
0.0 11110 [n]
Propanal and its radical: C2H5CHO and C2H5CO
348. NC3H7 + O = C2H5CHO + H
349. NC3H7 + O2 = C2H5CHO + OH
9.64E13
1.10E08
0.0
0.0
0 [Tsang 1988]o
0 [Baker et al. 1971]
350. C2H5 + HCO = C2H5CHO
351. C3H5 + OH = C2H5CHO
352. C2H5CHO + O = C2H5CO + OH
353.C2H5CHO + OH = C2H5CO + H2O
354. C2H5CHO + C2H5 = C2H5CO + C2H6
355. C2H5 + CO = C2H5CO
1.81E13 0.0
3.01E13 0.0
5.68E12
0.0
1.21E13
0.0
1.20E13
0.0
1.51E11 0.0
0 [Tsang and Hampson 1986]
0 [rxn. 301.]
1542 [Singleton et al. 1977]
0 [Atkinson et al. 1997]p
12647 [q]
4809 [Tsang and Hampson 1986]
C3H4 (allene, CH2=C=CH2), C3H4P (propyne, CH3CCH) and C3H4CY (cyclopropene)
356. C3H4 = H2CCCH + H
357. C3H4P = H2CCCH + H
358. CH + C2H4 = C3H4 + H
359. CH2 + C2H2 = C3H4CY
360. CH2 + C2H2 = C3H4
361. CH2 + C2H2 = C3H4P
362. C3H4CY = C3H4
363. C3H4CY = C3H4P
364. C3H4 + O = CO + C2H4
365. C3H4 + OH = HCO + C2H4
366. C3H4 + CH3 = H2CCCH + CH4
367. C3H4P + CH3 = H2CCCH + CH4
368. C3H4 + H = C2H2 + CH3
369. C2H + CH3 = C3H4P
370. C2H3 + HCH = C3H4 + H
371. C3H4P + C2H = C2H2 + H2CCCH
372. C3H4 + C2H = C2H2 + H2CCCH
373. C3H4 + O = CH2O + C2H2
374. C3H4 + O = HCO + C2H3
375. C3H4P + O = CH2O + C2H2
376. C3H4P + O = HCO + C2H3
377. C3H4 + OH = CH2CO + CH3
378. C3H4P + OH = CH2CO + CH3
379. C3H4 + H = H2CCCH + H2
380. C3H4 + OH = H2CCCH + H2O
381. C3H4P + H = H2CCCH + H2
382. C3H4P + OH = H2CCCH + H2O
383. CH3 + C2H2 = C3H4P + H
2.30E12
1.34E12
1.75E15
1.66E38
7.46E39
2.62E40
1.51E14
7.08E13
1.50E13
1.00E12
2.00E12
2.00E12
2.00E13
8.07E49
3.00E13
1.00E13
1.00E13
9.00E12
9.00E12
7.50E12
7.50E12
3.37E12
4.28E11
3.00E07
2.00E07
3.00E07
2.00E07
1.92E04
0.0 69684 [Scherer et al. 2000]
0.0 69942 [Scherer et al. 2000]
-0.38
100 [QRRK, 20 torr]r
-8.65 6090 [QRRK, 20 torr]l
-8.78 6350 [QRRK, 20 torr]l
-8.86 6410 [QRRK, 20 torr]l
0.0 50400 [Karni et al. 1988]
0.0 43700 [Karni et al. 1988]
0.0
2103 [Warnatz 1984]
0.0
0 [Westbrook and Dryer 1984]
0.0
7700 [Kern et al. 1991]
0.0
7700 [Kern et al. 1991]
0.0
2400 [Kern et al. 1991]
-11.305 43800 [QRRK, 20 torr]f
0.0
0 [Miller and Melius 1992]
0.0
0 [Kern et al. 1991]
0.0
0 [Kern et al. 1991]
0.0
1870 [Zhang and McKinnon 1995]
0.0
1870 [Zhang and McKinnon 1995]
0.0
2102 [Zhang and McKinnon 1995]
0.0
2102 [Zhang and McKinnon 1995]
0.0
-304 [Zhang and McKinnon 1995]
0.0
-843 [Zhang and McKinnon 1995]
2.0
5000 [Pauwels et al. 1995]
2.0
1000 [Pauwels et al. 1995]
2.0
5000 [Pauwels et al. 1995]
2.0
1000 [Pauwels et al. 1995]
2.42 12892 [Diau et al. 1994]s
C3H5 (allyl, H2CCHCH2) reactions
384. CH + C2H4 = C3H5
385. C3H4 + H = C3H5
386. C3H5 + OH = C3H4 + H2O
387. C3H5 + CH2 = C4H613 + H
388. C2H + C3H5 = C2H2 + C3H4
389. C2H + C3H5 = C2H3 + H2CCCH
390. C3H5 + C2H3 = C3H4 + C2H4
391. C3H5 + C2H5 = C3H4 + C2H6
392. C2H3 + CH2OH = C3H5 + OH
393. C2H4 + HCH = C3H5 + H
1.67E34
1.20E11
6.03E12
3.01E13
1.50E-1
2.00E01
2.41E12
9.64E11
1.21E13
3.19E12
-7.60
0.69
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
3690 [QRRK, 20 torr]r
3007 [Tsang and Walker 1992]
0 [Tsang 1991]
0 [Tsang 1991]
0 [Tsang 1991]
0 [Tsang 1991]
0 [Tsang 1991]
-131 [Tsang 1991]
0 [Tsang 1987]
5285 [Zhang and McKinnon 1995]
394. CH3 + C2H2 = C3H5
395. C2H3 + CH3 = C3H5 + H
1.40E04
7.20E13
2.21
0.0
16500 [Diau et al. 1994]s
0 [Fahr et al. 1999]
C3H6 (propene, H2CHCH3) reactions
396. C3H5 + H = C3H6
397. C3H6 + HO2 = C3H5 + H2O2
398. C3H6 + CH3 = C3H5 + CH4
399. C3H6 + O = C3H5 + OH
400. C3H6 + O = C2H5 + HCO
401. C3H6 + O2 = C3H5 + HO2
402. C3H6 + CH2OH = C3H5 + CH3OH
403. C3H6 + CH3O = C3H5 + CH3OH
404. C3H6 + C2H = C3H4P + C2H3
405. C3H6 + CH2 = C3H5 + CH3
406. C3H6 + HCO = C3H5 + CH2O
407. C3H6 + C2H5 = C3H5 + C2H6
408. C3H6 + C2H3 = C3H5 + C2H4
409. C3H5 + HCO = C3H6 + CO
410. C3H5 + CH2OH = C3H6 + CH2O
411. C3H5 + CH3O = C3H6 + CH2O
412. C3H5 + C2H3 = C3H6 + C2H2
413. C3H5 + C2H5 = C3H6 + C2H4
414. 2C3H5 = C3H4 + C3H6
415. CH2 + C2H5 = C3H6 + H
416. CH2 + C2H4 = C3H6
417. NC3H7 + H = C3H6 + H2
418. NC3H7 + OH = C3H6 + H2O
419. NC3H7 + HCH = C3H6 + CH3
420. NC3H7 + CH3 = C3H6 + CH4
421. NC3H7 + O2 = C3H6 + HO2
422. NC3H7 + CH2OH = C3H6 + CH3OH
423. NC3H7 + C2H = C3H6 + C2H2
424. NC3H7 + C2H3 = C3H6 + C2H4
425. NC3H7 + C2H5 = C3H6 + C2H6
426. NC3H7 + C3H5 = 2C3H6
427. IC3H7 + H = C3H6 + H2
428. IC3H7 + CH3 = C3H6 + CH4
429. IC3H7 + O2 = C3H6 + HO2
430. IC3H7 + OH = C3H6 + H2O
431. IC3H7 + C2H = C3H6 + C2H2
432. IC3H7 + CH2OH = C3H6 + CH3OH
433. IC3H7 + C2H3 = C3H6 + C2H4
434. IC3H7 + C2H5 = C3H6 + C2H6
435. IC3H7 + C3H5 = 2C3H6
5.80E11
9.64E03
2.21E00
6.03E10
1.21E11
6.03E13
6.03E01
9.00E01
1.21E13
7.23E11
1.08E07
2.23E00
2.21E00
6.03E13
1.81E13
3.01E13
4.82E12
2.59E12
8.43E10
9.03E12
9.03E13
1.81E12
2.41E13
1.81E12
1.14E13
1.00E12
4.82E11
6.03E12
1.21E12
1.45E12
1.45E12
3.61E12
9.41E10
1.26E11
2.41E13
3.61E12
2.89E12
1.52E14
2.30E13
2.29E13
0.236 -51 [Harding and Klippenstein 2000]
2.6 13910 [Tsang 1991]
3.5
5675 [Tsang 1991]
0.7
7633 [Tsang 1991]
0.1
8960 [Tsang 1991]
0.0
47593 [Tsang 1991]
2.95 11989 [Tsang 1991]
2.95 11987 [Tsang 1991]
0.0
0 [Tsang 1991]
0.0
6192 [Tsang 1991]
1.9
17006 [Zhang and McKinnon 1995]
3.5
6637 [Tsang 1991]
3.5
4682 [Tsang 1991]
0.0
0 [Tsang 1991]
0.0
0 [Tsang 1991]
0.0
0 [Tsang 1991]
0.0
0 [Tsang 1991]
0.0
-131 [Tsang 1991]
0.0
-262 [Tsang 1991]
0.0
0 [Zhang and McKinnon 1995]
0.0
0 [Zhang and McKinnon 1995]
0.0
0 [Tsang 1988]
0.0
0 [Tsang 1988]
0.0
0 [Tsang 1988]
-0.32
0 [Tsang 1988]
0.0
5020 [Warnatz 1984]
0.0
0 [Tsang 1988]
0.0
0 [Tsang 1988]
0.0
0 [Tsang 1988]
0.0
0 [Tsang 1988]
0.0
-131 [Tsang 1991]
0.0
0 [Tsang 1988]
0.68
0 [Tsang 1988]
0.0
0 [Tsang 1988]
0.0
0 [Tsang 1988]
0.0
0 [Tsang 1988]
0.0
0 [Tsang 1988]
-0.70
0 [Tsang 1988]
-0.35
0 [Tsang 1988]
-0.35
-131 [Tsang 1991]
Formation/Consumption of n-propyl (NC3H7, CH2CH2CH3) and i-propyl (IC3H7, CH3CHCH3)
436. NC3H7 = C2H4 + CH3
437. IC3H7 = CH3 + C2H4
1.20E13
1.00E12
0.0
0.0
30303 [Tsang 1988]
34580 [Konar et al. 1968]
438. C3H6 + H = NC3H7
439. C3H6 + H = IC3H7
440. C3H8 + H = NC3H7 + H2
441. C3H8 + OH = NC3H7 + H2O
442. C3H8 + O = NC3H7 + OH
443. C3H8 + CH3 = NC3H7 + CH4
444. C3H8 + H = IC3H7 + H2
445. C3H8 + OH = IC3H7 + H2O
446. C3H8 + O = IC3H7 + OH
447. C3H8 + CH3 = IC3H7 + CH4
448. NC3H7 + HCH = C2H4 + C2H5
449. IC3H7 + C2H2 = C4H613 + CH3
450. NC3H7 + C2H = H2CCCH + C2H5
1.30E13 0.0
1.30E13 0.0
1.33E06 2.54
3.16E07 1.80
1.93E05 2.68
9.04E-1 3.65
1.30E06 2.40
7.08E06 1.90
4.77E04 2.71
1.51E00 3.46
1.81E13 0.0
2.77E10 0.0
1.21E13 0.0
3261 [Tsang 1992]
1560 [Tsang 1992]
6756 [Tsang 1988]
934 [Cohen 1991]
3716 [Tsang 1988]
7154 [Tsang 1988]
4471 [Tsang 1988]
-159 [Cohen 1991]
2106 [Tsang 1988]
5481 [Tsang 1988]
0 [Tsang 1988]
6504 [Tsang 1988]
0 [Tsang 1988]
Propane (C3H8) chemistry
451. CH3 + C2H5 = C3H8
452. NC3H7 + H2O2 = C3H8 + HO2
453. NC3H7 + C2H3 = C2H2 + C3H8
454. NC3H7 + HCO = C3H8 + CO
455. NC3H7 + CH2OH = C3H8 + CH2O
456. NC3H7 + CH3O = C3H8 + CH2O
457. NC3H7 + CH3OH = C3H8 + CH2OH
458. NC3H7 + CH3OH = C3H8 + CH3O
459. NC3H7 + CH2O = C3H8 + HCO
460. NC3H7 + C2H5 = C3H8 + C2H4
461. NC3H7 + C2H6 = C3H8 + C2H5
462. NC3H7 + NC3H7 = C3H8 + C3H6
463. NC3H7 + C3H5 = C3H4 + C3H8
464. NC3H7 + C3H6 = C3H8 + C3H5
465. NC3H7 + C3H8 = C3H8 + IC3H7
466. IC3H7 + C2H5 = C2H4 + C3H8
467. IC3H7 + C2H6 = C3H8 + C2H5
468. IC3H7 + CH3OH = C3H8 + CH2OH
469. IC3H7 + CH3OH = C3H8 + CH3O
470. IC3H7 + CH2O = C3H8 + HCO
471. IC3H7 + H = C3H8
472. IC3H7 + H2O2 = C3H8 + HO2
473. IC3H7 + HCO = C3H8 + CO
474. IC3H7 + CH2OH = C3H8 + CH2O
475. IC3H7 + CH3O = C3H8 + CH2O
476. IC3H7 + C2H3 = C3H8 + C2H2
477. IC3H7 + NC3H7 = C3H8 + C3H6
478. IC3H7 + IC3H7 = C3H8 + C3H6
479. IC3H7 + C3H5 = C3H8 + C3H4
480. IC3H7 + C3H6 = C3H8 + C3H5
3.37E13
1.87E04
1.21E12
6.03E13
9.64E11
2.41E13
3.37E01
1.45E01
3.01E03
1.15E12
2.53E-1
1.69E12
7.23E11
2.23E00
8.44E-4
1.84E13
8.44E-1
3.19E01
1.45E01
1.08E11
2.00E13
2.89E02
1.21E14
2.35E12
1.21E13
1.52E14
5.13E13
2.11E14
4.58E12
6.62E-2
0.0
2.11
0.0
0.0
0.0
0.0
3.17
3.10
2.90
0.0
3.82
0.0
0.0
3.50
4.00
-0.35
4.20
3.70
3.10
0.0
0.0
2.83
0.0
0.0
0.0
-0.70
-0.35
-0.70
-0.35
4.00
0 [Baulch et al. 1994]
2571 [Tsang 1988]
0 [Tsang 1988]
0 [Tsang 1988]
0 [Tsang 1988]
0 [Tsang 1988]
9161 [Tsang 1988]
8942 [Tsang 1988]
5862 [Tsang 1988]
0 [Tsang 1988]
9042 [Tsang 1988]
0 [Tsang 1988]
-131 [Tsang 1991]
6637 [Tsang 1991]
4726 [Tsang 1988]
0 [Tsang 1988]
8716 [Tsang 1988]
10532 [Tsang 1988]
10333 [Tsang 1988]
6955 [Tsang 1988]
0 [Warnatz 1984]
4048 [Tsang 1988]
0 [Tsang 1988]
0 [Tsang 1988]
0 [Tsang 1988]
0 [Tsang 1988]
0 [Tsang 1988]
0 [Tsang 1988]
-131 [Tsang 1991]
8070 [Tsang 1991]
C4H2 (diacetylene, HCCCCH, 1-,3-butadiyne) and its radical (C4H, butadiynyl)
481. C4H2 + O = C3H2 + CO
1.20E12
0.0
0 [Miller and Melius 1992]
482. 2C3H2 = C4H2 + C2H2
483. C2H2 + C2H = C4H2 + H
484. C4H2 + M = C4H + H + M
485. C4H2 + C2H = C4H + C2H2
486. C4H4 + C2H = C4H2 + C2H3
2.00E13
4.12E15
3.50E17
2.00E13
1.00E13
0.0 85000
-0.490 740
0.0 80065
0.0
0
0.0
0
[Kern et al. 1991]
[QRRK, 20 torr]t
[Frenklach and Warnatz 1987]
[Frenklach and Warnatz 1987]
[Frenklach and Warnatz 1987]
n-C4H3 (HCCHCCH) and i-C4H3 (H2CCCCH) reactions
487. HCCHCCH + H = H2CCCCH + H
1.00E14
0.0
0 [Miller and Melius 1992]
488. H2CCCCH + M = C4H2 + H + M
2.00E15
0.0 48000 [Miller and Melius 1992]
489. HCCHCCH + M = C4H2 + H + M
1.00E14
0.0 30000 [Miller and Melius 1992]
490. H2CCCCH + O = CH2CO + C2H
2.00E13
0.0
0 [Miller and Melius 1992]
491. H2CCCCH + O = H2C4O + H
2.00E13
0.0
0 [Miller and Melius 1992]
492. H2CCCCH + O2 = CH2CO + HCCO 1.00E12
0.0
0 [Miller and Melius 1992]
493. H2CCCCH + H = C4H2 + H2
5.00E13
0.0
0 [Miller and Melius 1992]
494. H2CCCCH + OH = C4H2 + H2O
3.00E13
0.0
0 [Miller and Melius 1992]
495. HCCHCCH + H = C4H2 + H2
2.50E13
0.0
0 [k493/2)]
496. HCCHCCH + OH = C4H2 + H2O
1.50E13
0.0
0 [[k494/2)]
497. H2CCCCH + H2 = C2H2 + C2H3
5.01E10 0.0 20000 [Colket 1986]
498. H2CCCCH + HCH = C3H4 + C2H 2.00E13
0.0
0 [Miller and Melius 1992]
499. C2H2 + C2H = HCCHCCH
1.09E32 -6.577 4090 [QRRK, 20 torr]t
500. H2CCCH + CH = H2CCCCH + H
7.00E13
0.0
0 [Miller and Melius 1992]
501. H2CCCH + CH = HCCHCCH + H 7.00E13
0.0
0 [Miller and Melius 1992]
502. C2H2 + C2H2 = HCCHCCH + H
1.00E12
0.0
65980 [Benson 1989]
C4H4 (vinylacetylene, H2CCHCCH) reactions
503. C2H2 + C2H2 = C4H4
504. C2H3 + C2H3 = C4H4 + 2H
505. C2H3 + C2H2 = C4H4 + H
506. C4H4 + C2H = H2CCCCH + C2H2
507. C4H4 + C2H = HCCHCCH + C2H2
508. H2CCCH + HCH = C4H4 + H
509. C2H3 + C2H = C4H4
510. C2H4 + C2H = C4H4 + H
1.89E58 -13.60 62790 [QRRK, 20 torr]u
7.83E12
0.0
0 [Knyazev et al. 1996c]
1.91E15 -0.74 10500 [QRRK, 20 torr]v
4.00E13
0.0
0 [Kiefer et al. 1985]
4.00E13
0.0
0 [Kiefer et al. 1985]
4.00E13
0.0
0 [Miller and Melius 1992]
2.12E60 -13.452 27550 [QRRK, 20 torr]w
1.21E13
0.0
0 [Tsang and Hampson 1986]
Formation of n-C4H3 (HCCHCCH)
511. C4H4 + H = HCCHCCH + H2
2.00E07 2.0
15000 [Miller and Melius 1992]
512. C4H4 + OH = HCCHCCH + H2O
7.50E06
2.0
5000 [Miller and Melius 1992]
513. C4H4 + C2H3 = C2H4 + HCCHCCH 5.00E11
0.0
16300 [Colket 1986]
Formation of i-C4H3 (H2CCCCH)
514. C4H4 + H = H2CCCCH + H2
3.00E07
2.0
5000 [Miller and Melius 1992]
515. C4H4 + OH = H2CCCCH + H2O
1.00E07
2.0
2000 [Miller and Melius 1992]
516. C4H4 + C2H3 = C2H4 + H2CCCCH 5.00E11
0.0
16300 [Colket 1986]
n-C4H5 (CH2CHCHCH) and i-C4H5 (CH2CHCCH2) reactions
517. C2H3 + C2H2 = CH2CHCHCH
518. CH2CHCHCH + H = C4H613
3.45E45 -11.13
1.21E14
0.0
15980 [QRRK, 20 torr]v
0 [x]
519. CH2CHCCH2 + M = C4H4 + H + M
520. CH2CHCHCH + M = C4H4 + H + M
521. CH2CHCCH2 + O2 = C4H4 + HO2
522. CH2CHCHCH + O2 = C4H4 + HO2
523. CH2CHCHCH + H = CH2CHCCH2 + H
524. CH2CHCHCH + OH = C4H4 + H2O
525. CH2CHCHCH + H = C4H4 + H2
526. 2C2H3 = CH2CHCCH2 + H
527. CH2CHCCH2 + OH = C4H4 + H2O
528. CH2CHCCH2 + H = C4H4 + H2
2.00E15
1.00E14
1.20E11
1.20E11
1.00E14
2.00E07
3.00E07
4.00E13
2.00E07
3.00E07
0.0
0.0
0.0
0.0
0.0
2.0
2.0
0.0
2.0
2.0
42000 [Miller and Melius 1992]
30000 [Miller and Melius 1992]
0 [Emdee et al. 1992]
0 [Emdee et al. 1992]
0 [Miller and Melius 1992]
1000 [Miller and Melius 1992]
1000 [Miller and Melius 1992]
0 [Miller and Melius 1992]
1000 [Miller and Melius 1992]
1000 [Miller and Melius 1992]
1,3-butadiene (C4H613, CH2CHCHCH2) and i-C4H7 (I-C4H7, CH2CHCHCH3) reactions
2.27E12 -0.17 3380 [QRRK, 20 torr]y
2.11E22 -4.70 1190 [QRRK, 20 torr]y
3.16E13 0.0 34800 [Weissman and Benson
1984]
532. I-C4H7 + H = C4H613 + H2
1.81E12 0.0
0 [rxn. 257.]
533. I-C4H7 + OH = C4H613 + H2O
2.41E13 0.0
0 [rxn. 260.]
534. C2H3 + C2H3 = C4H613
2.00E13 0.0
0 [Colket et al. 1989]
535. C3H6 + C2H3 = C4H613 + CH3
7.23E11 0.0 5010 [Tsang 1991]
536. C4H613 + H2CCCH = CH2CHCHCH + C3H4 1.00E13 0.0 22500 [Kern et al. 1988]
537. C4H613 + O = C2H4 + CH2CO
1.00E12 0.0
0 [Pitz and Westbrook
1986]
538. C4H613 + O = C3H4 + CH2O
1.00E12 0.0
0 [Pitz and Westbrook ‘86]
539. C4H613 + OH = C3H5 + CH2O
1.00E12 0.0
0 [Pitz and Westbrook ‘86]
540. C4H613 + OH = C2H5 + CH2CO
1.00E12 0.0
0 [Pitz and Westbrook ‘86]
529. C2H3 + C2H4 = C4H613 + H
530. C2H3 + C2H4 = I-C4H7
531. I-C4H7 = C4H613 + H
1-butyne (C4H6-1, H2CCCCH) Formation and Consumption
541. H2CCCH + CH3 = C4H6-1
542. C3H6 + C2H = C4H6-1 + CH
543. C4H6-1 = C4H612
544. C4H6-1 + O = C3H6 + CO
5.42E13
1.21E13
2.50E13
2.00E13
0.0
0.0
0.0
0.0
0
0
65000
1659
[Fahr and Nayak 2000]
[Tsang 1991]
[Hidaka et al. 1995a]
[Cvetanovic 1987]
1,2-butadiene (C4H612, H2CCCHCH3) Formation and Consumption
545. H2CCCH + CH3 = C4H612
546. C4H612 = C4H613
547. C4H612 + H = C3H4 + CH3
548. C4H612 + H = C3H4P + CH3
3.61E13 0.0
2.50E13 0.0
6.00E12 0.0
6.00E12 0.0
0
63000
2100
2100
[Fahr and Nayak 2000]
[Hidaka et al. 1995b]
[Hidaka et al. 1995b]
[Hidaka et al. 1995b]
1-butene (C4H8, CH2CHCH2CH3) Formation and Consumption
549. I-C4H7 + H = C4H8
550. C4H8 = C3H5 + CH3
1.00E14
1.10E16
0.0
0.0
5.00E13
1.00E07
0.0
2.0
0 [z]
77692 [Knyazev and Slagle 2001]
H2C4O reactions
551. H2C4O + H = C2H2 + HCCO
552. H2C4O + OH = CH2CO + HCCO
3000 [Miller and Melius 1992]
2000 [Miller and Melius 1992]
C5H3 (cyclopentatrienyl) reactions
553. C5H4 + H = C5H3 + H2
554. C5H4 + OH = C5H3 + H2O
555. C5H4 + O = C5H3 + OH
556. C5H3 + H = C5H4
557. C5H3 + O2 = C2H2 + HCCO + CO
1.00E06
1.00E06
1.00E06
1.00E14
1.00E12
2.50
2.0
2.50
0.0
0.0
5000
0
3000
0
0
[Alzueta et al. 1998]
[Alzueta et al. 1998]
[Alzueta et al. 1998]
[Alzueta et al. 2000]
[Alzueta et al. 1998]
C5H3(L) (1,3-pentadiyne-5-yl, HCCCCCH2) and C5H2(L) (HCC-CC-CH) reactions
558. C4H2 + HCH = C5H3(L) + H
559. C4H2 + CH2 = C5H3(L) + H
560. C4H2 + CH = C5H2(L) + H
561. C5H3(L) + H = C5H2(L) + H2
1.30E13
3.00E13
1.00E14
6.03E13
0.0
0.0
0.0
0.0
0
0
0
15103
[Miller and Melius 1992]
[Miller and Melius 1992]
[Miller and Melius 1992]
[rxn. 95.]
2.095
0.0
0.0
0.0
0.0
2.0
2.71
0.0
15842 [rxn. 644.]
4571 [rxn. 647.]
14694 [rxn. 645.]
15060 [aa]
2259 [rxn. 590.]
0 [rxn. 593.]
1106 [rxn. 595.]
6000 [estimate, present work]
C5H4 (cyclopentatriene) reactions
562. C5H5 + H = C5H4 + H2
563. C5H5 + OH = C5H4 + H2O
564. C5H5 + O = C5H4 + OH
565. C5H5 + CH3 = C5H4 + CH4
566. C5H4H + H = C5H4 + H2
567. C5H4H + OH = C5H4 + H2O
568. C5H4H + O = C5H4 + OH
569. C5H4 = C5H4(L)
3.23E07
2.11E13
2.00E13
2.00E12
2.80E13
3.08E06
4.77E04
1.00E13
C5H4(L) (1,2-pentadiene-4-yne, CH2CCHCCH) reactions
570. C5H5(L) + H = C5H4(L) + H2
571. C5H5(L) + OH = C5H4(L) + H2O
572. C5H5(L) + CH3 = C5H4(L) + CH4
1.81E12
2.41E13
1.95E13
0.0
0.0
-0.50
0 [rxn. 257.]
0 [rxn. 260.]
0 [rxn. 254.]
Cyclopentadienyl (C5H5), C5H4H (cyclic: -CH2CCHCHCH-), C5H5(L) (2-penten-4-ynyl,
CH2CHCHCCH)
573. C5H5 + H = C5H6
574. C5H5 = H2CCCH + C2H2
575. C5H5 = C5H4H
576. C5H4H = H2CCCH + C2H2
577. C5H5 = C5H5(L)
578. C5H5 + O = CH2CHCHCH + CO
579. C5H5 + O = C5H5O
580. C5H5 + CH3 = C5H5CH3
2.71E63
2.79E79
5.17E80
3.40E80
1.64E96
7.27E13
1.84E03
3.43E52
-14.79
-18.30
-20.40
-19.20
-23.50
-0.28
1.03
-12.49
21050
130834
96185
102265
137409
470
-6960
12000
[QRRK, 20 torr]ab
[Moskaleva and Lin 2000]
[Moskaleva and Lin 2000]
[Moskaleva and Lin 2000]
[Moskaleva and Lin 2000]
[QRRK, 20 torr]ab
[QRRK, 20 torr]ab
[QRRK, 20 torr]ac
Cyclopenadienone (C5H4O), C5H4OH and C5H5OH reactions
581. C5H5 + O = C5H4O + H
582. C5H5O = C5H4O + H
583. C5H5O = CH2CHCHCH + CO
584. C5H5 + OH = C5H4OH + H
585. C5H4O + H = C5H4OH
586. C5H4OH + O2 = C5H4O + HO2
6.71E13 -0.03
40 [QRRK, 20 torr]ab
2.90E32 -6.50 21220 [Alzueta et al. 2000]
1.10E79 -19.62 66250 [Alzueta et al. 2000]
2.15E30
-4.61 25050 [QRRK, 20 torr]ab
1.10E69 -16.018 37130 [QRRK, 20 torr]f
3.00E13
0.0
5000 [Alzueta et al. 2000]
587. C5H4O + H = CH2CHCHCH + CO
588. C5H4O + O = C4H4 + CO2
589. C5H4O = 2C2H2 + CO
2.10E61
1.00E13
1.10E47
-13.27
0.0
-9.63
40810 [Alzueta et al. 2000]
2000 [Alzueta et al. 2000]
99500 [Wang and Brezinsky 1998]
Cyclopentadiene (C5H6) reactions
590. C5H6 + H = C5H5 + H2
2.80E13 0.0
591. C5H6 + H = C5H4H + H2
2.80E13 0.0
592. C5H6 + H = C3H5 + C2H2
6.60E14 0.0
593. C5H6 + OH = C5H5 + H2O
3.08E06 2.0
594. C5H6 + OH = C5H4H + H2O
3.08E06 2.0
595. C5H6 + O = C5H5 + OH
4.77E04 2.71
596. C5H6 + O = C5H4H + OH
4.77E04 2.71
597. C5H6 + O2 = C5H5 + HO2
4.00E13 0.0
598. C5H6 + HO2 = C5H5 + H2O2
1.10E04 2.60
599. C5H6 + CH3 = C5H5 + CH4
1.80E-1 4.0
600. C5H6 + CH3 = C5H4H + CH4
1.80E-1 4.0
601. C5H6 + C2H3 = C5H5 + C2H4
1.20E-1 4.0
602. C5H6 + C6H5 = C5H5 + C6H6
1.00E-1 4.0
603. C5H6 + C10H7*1 = C5H5 + C10H8
1.00E-1 4.0
604. C5H6 + C10H7*2 = C5H5 + C10H8
1.00E-1 4.0
605. C5H6 + CH2CHCHCH = C5H5 + C4H613 1.20E-1 4.0
606. C5H6 + CH2CHCCH2 = C5H5 + C4H613 6.00E12 0.0
607. C5H6 + C3H5 = C5H5 + C3H6
2.00E-1 4.0
608. C3H5 + C5H5 = C5H6 + C3H4
1.00E12 0.0
2259 [Roy et al. 1998]
35139 [ad]
12345 [Roy et al. 1998]
0 [Zhong and Bozzelli 1998]
32880 [ad]
1106 [Zhong and Bozzelli 1998]
33986 [ad]
37150 [Zhong and Bozzelli 1998]
12900 [Zhong and Bozzelli 1998]
0 [Zhong and Bozzelli 1998]
32880 [ad]
0 [Zhong and Bozzelli 1998]
0 [Zhong and Bozzelli 1998]
0 [rxn. 602.]
0 [rxn. 602.]
0 [Zhong and Bozzelli 1998]
0 [Emdee et al. 1992]
0 [Zhong and Bozzelli 1998]
0 [Dean 1990]
1,3,5-hexatriyne (C6H2, HCCCCCCH, triacetylene) reactions
609. C6H2 + M = C6H + H + M
610. C6H2 + OH = C6H + H2O
611. C6H2 + C2H = C6H + C2H2
612. C6H2 + C2H = C4H + C4H2
613. C4H2 + C2H = C6H2 + H
614. 2C3H2 = C6H2 + H2
5.00E16 0.0 80065 [Frenklach and Warnatz 1987]
1.10E13
0.0 7003 [Frenklach and Warnatz 1987]
2.00E13
0.0
0 [Frenklach and Warnatz 1987]
1.00E13
0.0
0 [Frenklach and Warnatz 1987]
4.98E40 -7.66 21910 [QRRK, 20 torr]f
2.00E13 0.0 85000 [Kern et al. 1991]
Hexendiynyl (C6H3, HCCCCCHCH) reactions
615. C4H2 + C2H = C6H3
616. C6H2 + H = C6H3
617. C6H3 + H = C6H2 + H2
3.76E63 -14.722 27250 [QRRK, 20 torr]f
2.74E56 -12.585 29690 [QRRK, 20 torr]f
2.00E13 0.0
0 [Frenklach and Warnatz 1987]
3-hexen-1,5-diyne (C6H4, HCCCHCHCCH) and benzyne reactions
618. C6H4 + H = C6H3 + H2
619. C6H3 + H = C6H4
620. C6H4 + OH = C6H3 + H2O
621. C6H4 + C2H = C6H3 + C2H2
622. HCCHCCH + C2H2 = BENZYNE + H
623. HCCHCCH + C2H2 = C6H4 + H
624. C6H4 + H = C6H5(L)
1.50E14
0.0
10205 [Frenklach and Warnatz 1987]
9.55E67 -15.959 31510 [QRRK, 20 torr]f
7.00E13 0.0
3011 [Frenklach and Warnatz 1987]
2.00E13 0.0
0 [Frenklach and Warnatz 1987]
1.64E09 0.73 12180 [Westmoreland et al. 1989]
2.96E02 3.33
9620 [Westmoreland et al. 1989]
1.41E67 -15.609 20940 [QRRK, 20 torr]f
Phenyl (C6H5), aliphatic C6H5 (C6H5(L)) and benzyne reactions
625. C6H5(L) + H = C6H4 + H2
626. HCCHCCH + C2H2 = C6H5(L)
627. HCCHCCH + C2H2 = C6H5
628. H2CCCCH + C2H3 = C6H5 + H
629. C6H5 + O2 = C6H5O + O
630. C6H5 + HO2 = C6H5O + OH
631. C6H5(L) = C6H5
632. C6H5 + O = C5H5 + CO
633. C6H5 + CH2O = C6H6 + HCO
634. C6H5 + H = C6H6
635. C6H5 + H = BENZYNE + H2
636. C6H5 = BENZYNE + H
637. C6H5 = C6H4 + H
2.00E13 0.0
0 [Frenklach and Warnatz 1987]
1.73E11 -0.41 4030 [Westmoreland et al. 1989]
3.33E24 -3.89 9210 [Westmoreland et al. 1989]
6.00E12 0.0
0 [Pope and Miller 2000]
2.39E21 -2.62
4400 [QRRK, 20 torr]ae
5.00E13 0.0
1000 [Leung and Lindstedt 1995]
1.66E11 0.0
16350 [Dewar et al. 1987]
9.00E13 0.0
0 [Frank et al. 1994]
1.75E10 0.0
0 [Yu and Lin 1993]
8.02E19 -2.011 1968 [Mebel et al. 2001, 100 torr]
4.40E-13 7.831 9261 [Mebel et al. 2001, 100 torr]
6.11E45 -8.857 94310 [Madden et al. 1997, 380 torr]
1.45E77 -17.10 129500 [Madden et al. 1997, 380 torr]
Benzene (C6H6) and fulvene (C6H6F) reactions
638. H2CCCH + H2CCCH = C6H6
639. C4H4 + C2H3 = C6H6 + H
640. C3H4 + H2CCCH = C6H6 + H
641. CH2CHCHCH + C2H2 = C6H6 + H
642. CH2CHCHCH + C2H3 = C6H6 + H2
643. C4H4 + C2H2 = C6H6
644. C6H6 + H = C6H5 + H2
645. C6H6 + O = C6H5 + OH
646. C6H6 + O = C6H5O + H
647. C6H6 + OH = C6H5 + H2O
648. C6H6 + O2 = C6H5 + HO2
649. C6H5 + CH4 = C6H6 + CH3
650. C6H6F = C6H6
651. C6H6F + H = C6H6 + H
652. C6H6 + OH = C6H5OH + H
0 [Marinov et al. 1996]af
2510 [Kubitza et al. 1994, cited in
Lindstedt and Skevis 1997]
2.20E11 0.0
2000 [Wu and Kern 1987]
1.90E07 1.47
4910 [Westmoreland et al. 1989]
2.80E-7 5.63 -1890 [Westmoreland et al. 1989]
4.47E11 0.0
30010 [Chanmugathas and Heicklen
1986]
3.23E07 2.095 15842 [ag]
2.00E13 0.0
14704 [Leidreiter and Wagner 1989]
2.40E13 0.0
4668 [Ko et al. 1991b]
2.11E13 0.0
4571 [Madronich and Felder 1985]
6.30E13 0.0
60000 [Emdee et al. 1992]
6.00E12 0.0
12320 [Tokmakov et al. 1999]
7.59E13 0.0 73853 [Melius et al. 1992]
3.00E12 0.5
2000 [Marinov et al. 1997]
1.59E19 -1.82 12800 [QRRK, 20 torr]ah
3.00E12
1.90E12
0.0
0.0
1,3-cyclohexadiene (C6H813), 1,4-cyclohexadiene (C6H814) and hexadienyl
653. CH2CHCHCH + C2H2 = C6H7
654. CH3 + C5H5 = C6H7 + H
655. C6H7 + H = C6H6 + H2
656. C6H7 + C6H5 = 2C6H6
657. C6H7 + H = C6H813
658. C6H7 + H = C6H814
659. 2C6H7 = C6H813 + C6H6
660. 2C6H7 = C6H814 + C6H6
661. C6H813 + O2 = C6H7 + HO2
662. C6H814 + H = C6H7 + H2
663. C6H813 = C6H6 + H2
664. C6H814 = C6H6 + H2
665. C2H3 + CH2CHCHCH = C6H813
1.96E19
2.44E41
1.00E13
1.00E12
6.00E13
6.00E13
1.94E15
1.67E15
8.13E11
2.80E13
4.70E13
1.05E12
5.50E15
-3.35
-7.989
0.0
0.0
0.0
0.0
-1.0
-1.0
0.0
0.0
0.0
0.0
-1.67
5240
39259
0
0
0
0
0
0
24840
2259
61600
42690
1470
[Westmoreland et al. 1989]
[Dean 1990]
[Louw and Lucas 1973]
[Louw and Lucas 1973]
[Berho et al. 1999]ai
[Berho et al. 1999]ai
[aj]
[aj]
[Mulder and Louw 1985]
[rxn. 590.]
[Orchard and Thrush 1974]
[Ellis and Frey 1966]
[Westmoreland et al. 1989]
666. C4H613 + C2H2 = C6H814
2.30E12 0.0
35000 [Westmoreland et al. 1989]
Phenoxy (C6H5O) reactions
667. C6H5O+H=C6H5OH
668. C6H5O=C5H5+CO
669. C6H5+OH=C6H5O+H
670. C6H5O+O=C5H5+CO2
4.43E60 -13.232 30010 [QRRK, 20 torr]f, ak
2.51E11 0.0
43900 [Lin and Lin 1986]
5.00E13 0.0
0 [Miller and Melius 1992]
1.00E13 0.0
0 [Alzueta et al. 2000]
Phenol (C6H5OH) and hydoxyphenyl (C6H4OH) reactions
671. C6H5OH = C5H6 + CO
1.00E12
672. C6H5OH + H = C6H5O + H2
1.15E14
673. C6H5OH + O = C6H5O + OH
2.81E13
674. C6H5OH + HO2= C6H5O + H2O2
3.00E13
675. C6H5OH + C2H3 = C2H4 + C6H5O
6.00E12
676. C6H5OH + CH2CHCHCH = C4H613 + C6H5O 6.00E12
677. C6H5OH + CH2CHCCH2= C4H613 + C6H5O 6.00E12
678. C6H5OH + C6H5=C6H6+C6H5O
4.91E12
679. C6H5O + C5H6 = C5H5 + C6H5OH
3.16E11
680. C6H5OH + OH = H2O + C6H5O
1.39E08
681. C6H5OH + OH = H2O + C6H4OH
1.41E13
682. C6H5OH + H = H2 + C6H4OH
1.67E14
683. C5H5 + CO = C6H4OH
3.77E42
0.0 60802 [Horn et al. 1998]
0.0 12400 [Emdee et al. 1992]
0.0
7352 [Emdee et al. 1992]
0.0 15000 [Bittker 1991]
0.0
0 [Emdee et al. 1992]
0.0
0 [Emdee et al. 1992]
0.0
0 [Emdee et al. 1992]
0.0
4400 [Emdee et al. 1992]
0.0
8000 [Emdee et al. 1992]
1.43
-962 [Shandross et al. 1996b]
0.0
4571 [Shandross et al. 1996b]
0.0
16000 [Shandross et al. 1996b]
-9.865 73120 [QRRK, 20 torr]f
ortho- and para-benzoquinones (OC6H4O2 and PC6H4O2) reactions
684. C6H5 + O2 = OC6H4O2 + H
685. C6H5O + O = OC6H4O2 + H
686. C6H5O + O = PC6H4O2 + H
687. OC6H4O2 = C5H4O + CO
688. PC6H4O2 = C5H4O + CO
689. PC6H4O2 = C5H4 + CO2
690. PC6H4O2 + H = C5H5O + CO
691. PC6H4O2 + H = C6H3O2 + H2
692. PC6H4O2 + O = C6H3O3 + H
693. PC6H4O2 + O = C6H3O2 + OH
694. PC6H4O2 + OH = C6H3O2 + H2O
695. C6H3O2 + H = PC6H4O2
696. C6H3O2 + H = 2C2H2 + 2CO
697. C6H3O2 + O = C2H2 + HCCO + 2CO
698. C6H3O3 = C2H2 + HCCO + 2CO
699. C6H3O3 + H= C2H2 + CH2CO + 2CO
3.00E13
8.50E13
8.50E13
1.00E12
3.70E11
3.50E12
2.50E13
2.00E12
1.50E13
1.40E13
1.00E06
1.00E14
1.00E14
1.00E14
1.00E12
1.00E14
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
2.0
0.0
0.0
0.0
0.0
0.0
9000 [Alzueta et al. 2000]
0 [Alzueta et al. 2000]
0 [Alzueta et al. 2000]
40000 [Alzueta et al. 2000]
59000 [Alzueta et al. 2000]
67000 [Alzueta et al. 2000]
4700 [Alzueta et al. 2000]
8100 [Alzueta et al. 2000]
4530 [Alzueta et al. 2000]
14700 [Alzueta et al. 2000]
4000 [Alzueta et al. 2000]
0 [Alzueta et al. 2000]
0 [Alzueta et al. 1998]
0 [Alzueta et al. 1998]
50000 [Alzueta et al. 1998]
0 [Alzueta et al. 2000]
Benzyl (C7H7, C6H5CH2) reactions
700. C6H5 + CH3 = C7H7 + H
701. C4H4 + H2CCCH = C7H7
702. C7H7 + C6H5OH = C7H8 + C6H5O
703. C7H7 + HO2 = C6H5 + CH2O + OH
4.44E33 -5.45 24290
5.39E51 -12.20 7120
1.05E11
0.0
9500
5.00E12 0.0
0
[QRRK 20 torr]al
[QRRK, 20 torr]f
[Emdee et al. 1992]
[Hippler et al. 1990]
Toluene (C7H8, C6H5CH3) reactions
704. C7H7 + H = C7H8
705. C6H5 + CH3 = C7H8
706. C7H8 + O2 = C7H7 + HO2
707. C7H8 + OH = C7H7 + H2O
708. C7H8 + H = C7H7 + H2
709. C7H8 + H = C6H6 + CH3
710. C7H8 + CH3 = C7H7 + CH4
711. C7H8 + C6H5 = C7H7 + C6H6
712. C7H8 + C2H3 = C7H7 + C2H4
713. CH2CHCHCH + C3H4 = C7H8 + H
714. CH2CHCHCH + C3H4P = C7H8 + H
2.59E14
0.0
0 [Baulch et al. 1994]
1.07E65 -15.64 22720 [QRRK, 20 torr]al
3.00E14
0.0 41400 [Emdee et al. 1992]
1.26E13
0.0
2583 [Emdee et al. 1992]
1.20E14
0.0
8235 [Emdee et al. 1992]
1.20E13
0.0
5148 [Emdee et al. 1992]
3.16E11
0.0
9500 [Emdee et al. 1992]
2.10E12
0.0
4400 [Emdee et al. 1992]
3.98E12
0.0
8000 [Zhang and McKinnon 1995]
2.00E11
0.0
3700 [Kern et al. 1988]
3.16E11
0.0
3700 [Cole et al. 1984]
HYDROXYTOLUENE (C7H8O)
715. C6H5O + CH3 = C7H8O
716. C7H8O + H = C7H8 + OH
717. C7H8O + H = C6H5OH + CH3
1.00E12
2.21E13
1.20E13
0.0
0.0
0.0
0 [Lin and Lin 1986]
7910 [Emdee et al. 1992]
5148 [Emdee et al. 1992]
1.58E13
3.98E15
6.03E12
7.83E12
3.98E14
0.0
0.0
0.0
0.0
0.0
0
83660
1810
0
29410
2.00E13
0.0
0 [Hippler et al. 1990]
1.21E13
1.21E13
0.0
0.0
0 [rxn. 277.]
0 [rxn. 277.]
1.21E13
0.0
0 [rxn. 277.]
Benzaldehyde (C6H5CHO) and benzoyl (C6H5CO)
718. C7H7 + O = C6H5CHO + H
719. C6H5CHO = C6H5CO + H
720. C6H5CHO + O = C6H5CO + OH
721. C6H5CHO + OH=C6H5CO + H2O
722. C6H5CO = C6H5 + CO
[Brezinsky et al. 1984]
[Grela and Colussi 1986]
[Baulch et al. 1994]
[Baulch et al. 1994]am
[Solly and Benson 1971]
Benzylalcohol (C6H5CH2OH)
723. C7H7 + OH = C6H5CH2OH
Methylphenylether (C6H5OCH3)
724. C6H5O + CH3 = C6H5OCH3
725. C6H5 + CH3O = C6H5OCH3
Biphenylether (C6H5OC6H5)
726. C6H5+C6H5O=C6H5OC6H5
Phenylacetylene (C8H6, C6H5C2H) and triplet phenylcarbene (C6H5CH)
727. C6H6 + C2H = C8H6 + H
728. C6H5 + C2H2 = C8H6 + H
729. C8H6 + H = A1C2H*2 + H2
730. C8H6 + OH = A1C2H*2 + H2O
731. C8H6 + CH3 = A1C2H*2 + CH4
732. A1C2H*2 + H = C8H6
733. C6H5 + C2H = C8H6
734. C6H5+C4H4 = C8H6 + C2H3
735. CH2CHCHCH + C4H2 = C8H6 + H
736. HCCHCCH + C4H2 = A1C2H*2
1.00E12 0.0
0 [Colket 1986]
8.32E22 -2.68 17400 [Richter et al. 2001]an
3.23E07 2.095 15842 [rxn. 644.]
2.11E13 0.0
4571 [rxn. 647.]
1.67E12 0.0 15057 [Marinov et al. 1996]
8.02E19 -2.011 1968 [rxn. 633.]
2.54E17 -1.489 1541 [Zhang and McKinnon 1995]
3.20E11
0.0
1350 [Harris et al. 1988]
3.16E11
0.0
1800 [Cole et al. 1984]
3.33E24 -3.89 9210 [rxn. 627.]
8.56E44 -10.50 13220 [Richter et al. 2001]an
1.21E14
0.0
0 [QRRK, 20 torr]ao
2.74E22 -4.061 37040 [rxn. 213.]
3.60E12
0.0
633 [Eichholtz et al. 1994]
1.00E13
0.0
0 [estimate, present work]
6.03E13
0.0 15103 [rxn. 95.]
1.00E13
0.0
0 [estimate, present work]
1.00E13 0.0
0 [estimate, present work]
737. C6H5 + C2H2 = C6H5CHCH
738. C6H5CHCH + H = C8H6 + H2
739. C6H5CHCH = C8H6 + H
740. C8H6 + O = C6H5CH + CO
741. C6H5CH + H = C7H7
742. C7H7 + H = C6H5CH + H2
743. C6H5CH + O = C6H6 + CO
744. C6H5CH + OH = C6H6 + HCO
Styrene (C8H8, C6H5C2H3) reactions
745. C6H5 + C2H3 = C8H8
746. C6H5CHCH + H = C8H8
747. C6H5 + C4H4 = C8H8 + C2H
748. C6H5 + C4H613 = C8H8 + C2H3
749. C4H4 + C4H4 = C8H8
750. CH2CHCHCH + C4H4 = C8H8 + H
751. C8H8 = C6H6 + C2H2
752. C6H5 + C2H4 = C8H8 + H
753. C8H8 + H = C6H5CHCH + H2
754. C8H8 + OH = C6H5CHCH + H2O
755. C6H6 + C2H3 = C8H8 + H
756. C6H5 + C2H2 = C8H7*2
757. C8H7*2 + H = C8H8
1.75E49 -10.314 24270 [QRRK, 20 torr]f
4.80E10 -0.74 -7630 [QRRK, 20 torr]ao
3.20E11 0.0
1900 [Harris et al. 1988]
3.20E11 0.0
1900 [Harris et al. 1988]
1.50E14 0.0 38000 [Lundgard and Heicklen 1984]
3.16E11 0.0
600 [Cole et al. 1984]
1.58E11 0.0 58440 [Müller-Markgraf and
Troe 1988]
2.51E12 0.0
6200 [Fahr and Stein 1988]
5.07E07 1.93 12951 [rxn. 232.]
2.02E13 0.0
5955 [rxn. 244.]
7.94E11 0.0
6400 [Fahr and Stein 1988]
7.90E51 -12.41 17770 [Richter et al. 2001]an
8.02E19 -2.011 1968 [rxn. 633.]
Phenylethane (C8H10, C6H5C2H5) reactions
758. C7H7 + CH3 = C8H10
759. C8H10 + H = C6H6 + C2H5
760. C8H10 + OH = C8H8 + H2O + H
761. C8H10 + H = C8H8 + H2 + H
762. C8H10 + O2 = C8H8 + HO2 + H
763. C8H10 = C8H8 + H2
1.19E13
1.20E13
8.34E12
8.00E13
2.00E14
5.01E12
0.0
0.0
0.0
0.0
0.0
0.0
221
5100
2583
8235
41400
64000
[Brand et al. 1990]
[Zhang and McKinnon 1995]
[Emdee et al. 1992]
[Emdee et al. 1992]
[Emdee et al. 1992]
[Clark and Price 1970]
Biphenyl (C12H10) reaction
764. C6H5 + C6H5 = C12H10
765. C6H5 + C6H6 = C12H10 + H
766. C12H10 + H = C12H9 + H2
767. C12H10 + OH = C12H9 + H2O
768. C6H5 + H2CCCH = C6H5C3H2 + H
769. C6H5C3H2 + H2CCCH = C12H9 + H
770. C12H9 + H = C12H10
5.94E42 -8.83
1.90E76 -18.90
3.23E07 2.095
2.11E13 0.0
3.00E12
0.0
3.00E12
0.0
1.17E33 -5.57
13830 [QRRK, 20 torr]ap
39470 [Park et al. 1999]aq
15842 [rxn. 644.]
4571 [rxn. 647.]
0 [D’Anna and Violi 1998]
0 [D’Anna and Violi 1998]
8760 [QRRK, 20 torr]ar
Naphthalene (C10H8), 1-napththyl (C10H7*1), 2-naphthyl (C10H7*2), 1-naphthyne (A2T1,
C10H6) and 2-naphthyne (A2T2, C10H6)
771. 2C5H5 = C10H8 + 2H
5.00E12
0.0
8000 [as]
772. C6H5 + HCCHCCH = C10H8
1.51E75 -17.845 39600 [QRRK, 20 torr]f
773. C7H7 + H2CCCH = C10H8 + H + H 3.00E12 0.0
0 [D’Anna and Violi 1998]
774. A1C2H*2 + C2H2 = C10H7*1
775. C6H5 + HCCHCCH = C10H7*2 + H
776. C10H8 + H = C10H7*1 + H2
777. C10H8 + H = C10H7*2 + H2
778. C10H8 + OH = C10H7*1 + H2O
779. C10H8 + OH = C10H7*2 + H2O
780. C10H8 + CH3 = C10H7*1 + CH4
781. C10H8 + CH3 = C10H7*2 + CH4
782. C10H7*1 + H = C10H8
783. C10H7*1 + H = A2T1 + H2
784. C10H7*2 + H = C10H8
785. C10H7*2 + H = A2T2 + H2
4.67E06 1.787
1.84E72 -16.129
3.23E07 2.095
3.23E07 2.095
2.11E13 0.0
2.11E13 0.0
2.00E12 0.0
2.00E12 0.0
8.02E19 -2.011
4.40E-13 7.831
8.02E19 -2.011
4.40E-13 7.831
3262 [at]
57630 [QRRK, 20 torr]f
15842 [rxn. 644.]
15842 [rxn. 644.]
4571 [rxn. 647.]
4571 [rxn. 647.]
15060 [au]
15060 [au]
1968 [rxn. 633.]
9261 [rxn. 634.]
1968 [rxn. 633.]
9261 [rxn. 634.]
Formation of A21C6H4 (C10H6C6H4) and A22C6H4 (C10H6C6H4)
786. A2T1 + BENZYNE = A21C6H4
787. A2T2 + BENZYNE = A22C6H4
4.58E41 -8.73
4.58E41 -8.73
12740 [QRRK, 20 torr]av
12740 [QRRK, 20 torr]av
Indene (INDENE, C9H8), 1-indenyl (INDENE*, C9H7), 1-,2-napthoxy (C10H7O-1, C10H7O-2)
and 1,2-naphthol (C10H7OH-1, C10H7OH-2)
788. C10H7*1 + O2 = C10H7O-1 + O
2.39E21 -2.62
789. C10H7*1 + OH = C10H7O-1 + H
5.00E13
0.0
790. C10H7*2 + O2 = C10H7O-2 + O
2.39E21 -2.62
791. C10H7*2 + OH = C10H7O-2 + H
5.00E13
0.0
792. C10H7O-1 + H = C10H7OH-1
4.43E60 -13.232
793. C10H7OH-1 + H = C10H7O-1 + H2
1.15E14
0.0
794. C10H8 + OH = C10H7OH-1 + H
1.59E19 -1.82
795. C10H7OH-1 + OH = C10H7O-1 + H2O 1.39E08
1.43
796. C10H7O-2 + H = C10H7OH-2
4.43E60 -13.232
797. C10H7OH-2 + H = C10H7O-2 + H2
1.15E14
0.0
798. C10H8 + OH = C10H7OH-2 + H
1.59E19 -1.82
799. C10H7OH-2 + OH = C10H7O-2 + H2O 1.39E08 1.43
800. C10H7O-1 = INDENE* + CO
2.51E11 0.0
801. C10H7O-2 = INDENE* + CO
2.51E11 0.0
802. INDENE + H = INDENE* + H2
1.48E14 0.0
803. INDENE + OH = INDENE* + H2O
1.57E07 1.83
804. INDENE + O = INDENE* + OH
6.92E08 1.56
805. INDENE* + H = INDENE
2.00E14 0.0
806. C7H7 + C2H2 = INDENE + H
3.20E11 0.0
807. INDENE* + O = C6H5CHCH + CO
1.00E14 0.0
4400 [rxn. 628.]
0 [rxn. 669.]
4400 [rxn. 628.]
0 [rxn. 669.]
30010 [rxn. 667.]
12400 [rxn. 672.]
12800 [rxn. 652.]
-962 [rxn. 680.]
30010 [rxn. 667.]
12400 [rx. 672.]
12800 [rxn. 652.]
-962 [rxn. 680.]
43900 [rxn. 668.]
43900 [rxn. 668.]
13585 [rxn. 146.]
2780 [rxn. 147.]
8490 [rxn. 148.]
0 [Marinov et al. 1996]
7000 [Marinov et al. 1996]
0 [Marinov et al. 1996]
1-, 2-Methylnapththalene (A2CH3-1, A2CH3-2) and their radicals (A2CH2-1, A2CH2-2)
808. C10H7*1 + CH3 = A2CH2-1 + H
809. C10H7*2 + CH3 = A2CH2-2 + H
810. C10H7*1 + CH3 = A2CH3-1
811. C10H7*2 + CH3 = A2CH3-2
812. A2CH2-1 + H = A2CH3-1
813. A2CH2-2 + H = A2CH3-2
814. A2CH3-1 + H = C10H8 + CH3
1.70E36 -5.91 34630 [QRRK, 20 torr]aw
1.70E36 -5.91 34630 [QRRK, 20 torr]aw
3.05E52 -11.80 17660 [QRRK, 20 torr]aw
3.05E52 -11.80 17660 [QRRK, 20 torr]aw
1.00E14 0.0
0 [Marinov et al. 1996]
1.00E14 0.0
0 [Marinov et al. 1996]
1.20E13 0.0
5148 [Marinov et al. 1996]
815. A2CH3-2 + H = C10H8 + CH3
1.20E13
0.0
5148 [Marinov et al. 1996]
1--naphthylacetylene (A2C2H-1, C10H7C2H) and 2-naphthylacetylene (A2C2H-2, C10H7C2H)
816. C10H7*1 + C2H2 = A2C2H-1 + H
817. C10H7*2 + C2H2 = A2C2H-2 + H
818. A2VINP + H = A2C2H-2 + H2
9.60E-9 6.44
1.01E26 -3.44
1.21E14
0.0
8620 [Richter et al. 2001]an
20230 [QRRK, 20 torr]ax
0 [rxn. 738.]
2-vinylnaphthalene (A2C2H3-2, C10H7C2H3) and its radical (A2VINP, C10H7CHCH)
819. C10H7*2 + C2H4 = A2C2H3-2 + H
820. C10H8 + C2H3 = A2C2H3-2 + H
821. C10H7*2 + C2H2 = A2VINP
822. A2VINP = A2C2H-2 + H
823. A2VINP + H = A2C2H3-2
2.51E12
0.0
6200 [rxn. 752.]
7.94E11
0.0
6399 [rxn. 755.]
2.77E46 -10.90 14210 [QRRK, 20 torr]ax
2.74E22 -4.061 37040 [rxn. 213.]
4.80E10 -0.74
-7630 [rxn. 746.]
Biphenylene (BIPHEN, C6H4C6H4) and acenapthylene (A2R5, C12H8)
824. BENZYNE + BENZYNE = BIPHEN
825. BIPHENH = BIPHEN + H
826. BIPHENH + H = BIPHEN + H2
827. BIPHENH = A2R5 + H
828. C10H7*1 + C2H2 = A2R5 + H
4.60E12
1.30E16
6.02E12
1.00E13
3.57E24
0.0
0 [Porter and Steinfeld 1968]
0.0
33203 [ay]
0.0
0 [az]
0.0
20000 [Richter et al. 2000]ba
-3.176 14861 [Richter et al. 2001]an
Acenaphthene (A2R5H2, C12H10) and 1-acenaphthenyl (HA2R5, C12H9)
829. C10H7*1 + C2H4 = A2R5H2 + H
830. C10H7*1 + C2H2 = HA2R5
831. HA2R5 + H = A2R5 + H2
832. HA2R5 + OH = A2R5 + H2O
833. HA2R5 + H = A2R5H2
834. A2R5H2 + H = HA2R5+H2
835. A2R5H2 + OH = HA2R5 + H2O
836. A2R5H2 = A2R5 + H2
2.51E12
0.0
6200
7.74E45 -10.85 13470
1.81E12
0.0
0
2.41E13
0.0
0
1.00E14
0.0
0
5.40E02
3.5
5210
8.70E09
1.05
1810
4.70E13
0.0
61600
[rxn. 752.]
[Richter et al. 2001]an
[rxn. 257.]
[rxn. 260.]
[bb]
[rxn. 265.]
[rxn. 267.]
[Orchard and Thrush 1973]
Phenanthrene (A3, C14H10)
837. C12H9 + C2H2 = A3 + H
838. INDENE* + C5H5 = A3 + 2H
1.87E07
5.00E12
HACA Pathway
839. A2C2H-2 + H = A2C2H-2*1 + H2
3.23E07
840. A2C2H-2 + OH = A2C2H-2*1 + H2O 2.11E13
841. A2C2H-2*1 + C2H2 = A3*1
4.67E06
842. A2C2H-1 + H = A2C2H-1*2 + H2
3.23E07
843. A2C2H-1 + OH = A2C2H-1*2 + H2O 2.11E13
844. A2C2H-1*2 + C2H2= A3*4
4.67E06
1.787
0.0
3262 [bc]
8000 [rxn. 771.]bd
2.095 15842 [ag]
0.0
4571 [rxn. 647.]
1.787
3262 [at]
2.095 15842 [ag]
0.0
4571 [rxn. 647.]
1.787
3262 [at]
Ring-Ring Condensation (Appel et al. 2000)
845. C8H6 + C6H5 = A3 + H
9.55E11 0.0
4308 [be]
846. A1C2H*2 + C6H6 = A3 + H
9.55E11 0.0
4308 [be]
847. A3 + H = A3*1 + H2
848. A3 + H = A3*2 + H2
849. A3 + H = A3*4 + H2
850. A3 + H = A3*9 + H2
851. A3 + OH = A3*1 + H2O
852. A3 + OH = A3*2 + H2O
853. A3 + OH = A3*4 + H2O
854. A3 + OH = A3*9 + H2O
855. A3*1 + H = A3
856. A3*2 + H = A3
857. A3*4 + H = A3
858. A3*9 + H = A3
3.23E07
3.23E07
3.23E07
3.23E07
2.11E13
2.11E13
2.11E13
2.11E13
2.15E19
2.15E19
2.15E19
2.15E19
2.095
2.095
2.095
2.095
0.0
0.0
0.0
0.0
-1.55
-1.55
-1.55
-1.55
15842
15842
15842
15842
4571
4571
4571
4571
1700
1700
1700
1700
[ag]
[ag]
[ag]
[ag]
[rxn. 647.]
[rxn. 647.]
[rxn. 647.]
[rxn. 647.]
[ar]
[ar]
[ar]
[ar]
Anthracene (A3L, C14H10)
859. A2C2H-2 + H = A2C2H-2*3 + H2
860. A2C2H-2 + OH = A2C2H-2*3 + H2O
861. A2C2H-2*3 + C2H2 = A3L*1
862. C10H7*2 + C4H2 = A3L*2
863. A3L + H = A3L*1 + H2
864. A3L + OH = A3L*1 + H2O
865. A3L*1 + H = A3L
866. A3L + H = A3L*2 + H2
867. A3L + OH = A3L*2 + H2O
868. A3L*2 + H = A3L
869. A3L + H = A3L*9 + H2
870. A3L + OH = A3L*9 + H2O
871. A3L*9 + H = A3L
872. A3L = A3
3.23E07
2.095
2.11E13
0.0
4.67E06 1.787
4.67E06 1.787
3.23E07 2.095
2.11E13 0.0
2.15E19 -1.55
3.23E07 2.095
2.11E13 0.0
2.15E19 -1.55
3.23E07 2.095
2.11E13 0.0
2.15E19 -1.55
7.94E12
0.0
15842 [ag]
4571 [rxn. 647.]
3262 [at]
3262 [at]
15842 [ag]
4571 [rxn. 647.]
1700 [ar]
15842 [ag]
4571 [rxn. 647.]
1700 [ar]
15842 [ag]
4571 [rxn. 647.]
1700 [ar]
65000 [Colket and Seery 1994]
Footnotes
a
determined by Shandross (1996a) based on Baulch et al. (1992).
b
QRRK computation using the modified strong collision approach (Chang et al. 2000). Software was
provided by J. W. Bozzelli (New Jersey Institute of Technology). The rate constant for the entrance
channel (CH+H2) was taken from Brownsword (1997) while hydrogen loss from the initial adduct
(CH3  3CH2 + H) was described by means of the rate constant determined by Su and Teitelbaum
(1994).
c
low pressure limit.
d
Total rate constant taken from Lim and Michael (1993), product channels and branching ratios from
Marcy et al. (2001).
e
rate constants given for 20 torr.
f
QRRK computation (Dean et al. 1991) based on input parameter of Shandross (1995a).
g
QRRK computation (Chang et al. 2000). Use of rate constant suggested by Tsang and Hampson
(1986) for high pressure limit of entrance channel. The rate constant of reverse reaction was
determined by means of equilibrium constant. No additional product channels were taken into account.
h
Use of branching ratio determined by Knyazev et al. (1992) in combination with total rate constant
recommended by Tsang (1991).
i
Branching factor suggested by Koda et al. (1991) in conjuction with total rate 1-butene + O rate
constant measured by Ko et al. (1991a).
j
Measured by Hassinen et al. (1990) in respect to acetone formation (rxn. 292.). Combination of
relative rate constant with recommendation of Tsang and Hampson (1986) for CH3CO + CH3 
CH3COCH3.
k
Total rate constant of CH3CO + H reactions. Depending on temperature and pressure, also CH3CHO
(high pressure) and CH2CO + H (high temperature) might be formed. See discussion in Bartels et al.
(1990).
l
QRRK computation (Chang et al. 2000). Use of rate constant reported by Böhland et al. (1986) for
entrance channel forming chemically activated cyclopropene. Description of isomerization to allene
and propyne by means of rate constants determined by Karni et al. (1988) while rate constants deduced
by Scherer et al. (2000) were used for hydrogen loss from allene and propyne to propargyl.
m
rate constant suggested by Durán et al. (1988) for C2H3 + H  C2H4.
n
determined by Cadman et al. (1970) for C2H5CO  C2H5 + CO.
o
Total rate constant attributed to dominant product channel.
p
rate constant includes all product channels. An upper limit for the formation of C2H5CO + H2O of
1.57 1013 cm3 mole-1 s-1 at 302 K was deduced by Kerr and Stocker (1985).
measured by McAdam and Walker (1987) relative to C2H5 + O2  C2H4 + HO2. Absolute rate
constant determined in conjunction with recommendation of Tsang and Hampson (1986) for the latter
reaction.
q
r
QRRK computation (Chang et al. 2000). Use of rate constant determined by Thiesemann et al. (2001)
for entrance channel (9.99 T14 T-0.31 cm3 mole-1 s-1). C3H5  allene + H is the only product channel and
was described by means of the rate constant determined by Tsang and Walker (1992), i.e., 1.50 1011
T0.84 exp(-59.81 kcal/RT) s-1.
s
no signifcant pressure dependence of propyne and allenyl formation via CH3 + C2H2.
t
QRRK computation (Dean et al. 1991). Input parameter taken from Shandross et al. (1996). Rate
constants of entrance channel to chemically activated n-C4H3 (9.64 1013 cm3 mole-1 s-1) and hydrogen
loss to 1,3-butadiyne (1.14 1014 exp(-40.13 kcal/RT) s-1) are in close agreement with literature data.
Van Look and Peters (1995) measured C2H2 + C2H  products to be 7.83 (1.2) 1013 cm3 mole-1 s-1
while Weissman and Benson (1984) suggested 1.0 1014 exp(-40.74 kcal/RT) s-1 for hydrogen loss from
n-C4H3.
u
QRRK computation (Chang et al. 2000). Rate constants for formation of chemically activated C 4H4
and subsequent 1,1-elimination of H2 were taken from Kiefer et al. (1988). Direct formation of 1,3butadiyne was not included in the present model. However, its contribution might be significant under
certain conditions and should be considered in future work.
v
QRRK computation (Chang et al. 2000). Rate constant for entrance channel taken from Miller et al.
(2000b). C4H4 + H is only product (besides stabilization), rate constant for hydrogen loss from n-C4H5
was taken from Colket et al. (1989).
w
QRRK computation (Dean et al. 1991). Rate constant for formation of chemically activated
vinylacetylene (1.0 1014 cm3 mole-1 s-1) taken from Duran et al. (1988). No product channels besides
stabilization.
x
Deduced by Fahr et al. (1991) for C2H3 + H  C2H4.
y
QRRK computation (Chang et al. 2000). Rate constant for entrance channel taken from Fahr and
Stein (1988). The rate constant describing hydrogen loss from C4H7 to 1,3-butadiene suggested by
Weissman and Benson (1984) was used.
z
Rate constant determined by Sillesen et al. (1993) for C2H4 + H  C2H5.
aa
Deduced for benzene + CH3  phenyl + CH4 by Zhang et al. (1989).
ab
QRRK computation (Chang et al. 2000). Input parameter given by Zhong and Bozzelli (1998).
ac
QRRK computation (Chang et al. 2000). Use of k= 1.38 1013 exp (-46cal/RT) cm3 mole-1 s-1, derived
for C6H5 + CH3  C6H5CH3 by Tokmakov et al. (1999). No exit channels besides collisional
stabilization.
ad
Activation energy increased by difference between heats of formation of 2-cylcopentadienyl
(C5H4H) and 1-cyclopentadienyl (C5H5), i.e., 32.88 kcal mole-1.
ae
QRRK computation (Chang et al. 2000). Input parameter given by DiNaro et al. (2000).
af
Based on Scherer et al. (2000), benzene and not phenyl + H, as assumed by Marinov et al. (1996),
was taken as dominant product channel of propargyl self-combination.
Deduced via equilibrium constant of benzene + H  phenyl + H2 using the rate constant for phenyl
+ H2 determined by Mebel et al. (1997).
ag
ah
QRRK computation (Chang et al. 2000). Similar to Shandross et al. (1996a/1996b) but use of
improved QRRK treatment. Rate constant for entrance channel taken from He et al. (1988).
ai
The reaction C6H7 + H can lead to the formation of 1,3- as well as 1,4-cyclohexadiene due to the
delocalisation of the free electron of cyclohexadienyl. A total rate constant for the formation of both
isomers of 1.2 1014 mole cm-3 s-1, independent of temperature, was given by Berho et al. (1999). An
equal contribution of both product channels was assumed in the present work.
Total rate constant of C6H7 + C6H7  products was determined to be 5.38 1015 T-1.0 cm3 mole-1 s-1 by
Berho et al. (1999). Relative contributions of the formation of 1,3-cyclohexadiene (36%) and 1,4cyclohexadiene (31%) were based on James and Suart (1968).
aj
ak
No exit channel besides stabilization. The rate constant k= 2.5 1014 cm3 mole-1 s-1 was used for the
formation of chemically activated phenol. This value is in excellent agreement with those suggested by
Baulch et al. (1992) and Davis et al. (1996), i.e., 2.53 1014 and 2.5 1014 cm3 mole-1 s-1 at 1000 and
from 1000 to 1200 K, respectively.
al
QRRK computation (Chang et al. 2000). Use of k= 1.38 1013 exp(-46cal/RT) cm3 mole-1 s-1, derived
by Tokmakov et al. (1999), for entrance reaction. Hydrogen loss from toluene to benzyl + H was
described by k= 3.60 1015 exp(-89.42kcal/RT) s-1, deduced by Braun-Unkhoff et al. (1988).
am
Products not given by Baulch et al. (1994).
an
QRRK computation (Chang et al. 2000), 20 torr.
ao
QRRK computation (Chang et al. 2000). The rate constant determined by Fahr et al. (1991) for C2H3
+ H (k= 1.21 1014 cm3 mole-1 s-1) was used for the formation of chemically activated C6H5C2H3. The
rate constant for phenylacetylene formation by elimination of H2 (C6H5C2H3  C6H5C2H + H2) was
estimated to be k= 1.10 1014 exp(-40kcal/RT) s-1.
ap
QRRK computation (Chang et al. 2000). Use of k= 1.39 1013 exp(-111cal/RT) cm3 mole-1 s-1,
determined by Park and Lin (1997) for the formation chemically activated biphenyl. No product
channel besides collisional stabilization.
aq
fit of data provided for 40 torr between 500 and 2500 K.
ar
QRRK computation (Chang et al. 2000). Description of the formation of the chemically activated
recombination product using k= 2.2 1014 cm3 mole-1 s-1, deduced by Ackermann et al. (1990) for C6H5
+ H at 300 K/1bar and assumed to be close to the high-pressure limit. Hydrogen abstraction was not
taken into account.
as
based on Marinov et al. (1998). Pre-exponential factor adjusted to the low by a factor of four.
at
Estimate. High pressure limit determined by O. A. Mazyar for 1-naphthyl + acetylene in Richter et
al. (2001) divided by four.
au
Derived by Zhang et al. (1989) for benzene + CH3  phenyl + CH4.
av
QRRK computation (Chang et al. 2000). Use of k= 4.6 1012 cm3 mole-1 s-1, the rate constant of
benzene dimerization measured by Porter and Steinfeld (1968), for the formation of the chemically
activated adduct. Isomerization to acephenanthrylene, aceanthrylene and fluoranthene was included in
the QRRK analysis.
aw
QRRK computation (Chang et al. 2000) for 1-naphthyl + CH3. Use of k= 1.38 1013 exp(-46cal/RT)
cm3 mole-1 s-1, derived by Tokmakov et al. (1999) for phenyl + CH3. Hydrogen loss from the
chemically activated 1-methylnaphthalene was described using k= 3.60 1015 exp (-89.42kcal/RT) s-1,
deduced for toluene by Braun-Unkhoff et al. (1988).
ax
QRRK computation (Chang et al. 2000). Use of input parameter as described in Richter et al. (2001)
for 1-naphthyl + C2H2 but without formation of five-membered ring species.
ay
suggested by Mebel et al. (1997) for C6H7  benzene + H.
az
suggested by Mebel et al. (1997) for C6H7 + H  benzene + H2.
ba
estimate.
bb
deduced by Sillesen et al. (1993) for C2H5 + H  C2H6.
bc
Estimate. High pressure limit determined for 1-naphthyl + acetylene in Richter et al. (2001).
bd
based on Marinov et al. (1998). Pre-exponential factor adjusted to the low by a factor of two.
be
The concept of ring-ring condensation was suggested by Appel et al. (2000). The rate constant
determined by Park et al. (1999) for the C6H5 + C6H6 reaction and expected to be close to the high
pressure limit was used.
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