This journal is © The Owner Societies 2002
Table II Thermodynamic property data (Electronic Supplementary Information)
UNITS: H 0f : kcal mole-1, S 0f , Cp: cal mole-1 K-1
SPECIES
H 0f
S 0f
CP,300K
CP,400K
CP,500K
CP,600K
CP800K
CP,1000K
CP,1500K
H
H2
C
CH
CH2a
HCHb
CH3
CH4
O
OH
H2O
C2
C2H
C2H2
C2H3
C2H4
CO
C2H5
HCO
C2H6
CH2O
CH3O
CH2OH
CH3OH
O2
HO2
H2O2
C3H2c
H2CCCH
C3H4CYd
C3H4e
C3H4Pf
AR
C2Og
52.10
.00
171.31
142.01
102.68
94.59
35.41
-17.90
59.56
9.32
-57.80
200.24
136.03
54.19
71.60
12.54
-26.42
29.30
10.40
-20.04
-27.70
3.90
-4.10
-48.06
.00
2.50
-32.53
129.59
82.12
68.72
43.89
43.65
.00
68.51
27.39
31.21
37.76
43.72
45.12
46.12
46.40
44.47
38.47
43.88
45.10
47.64
50.17
48.66
55.90
52.38
47.21
59.38
53.66
54.73
52.25
54.61
58.88
57.28
49.01
54.73
55.66
62.99
61.61
57.87
57.86
58.85
36.98
55.68
4.97
6.90
4.98
6.95
7.94
8.20
9.30
8.43
5.23
7.15
8.00
10.27
9.21
11.32
10.47
10.23
6.95
12.36
8.24
12.58
8.40
9.08
11.32
10.51
7.01
8.34
10.41
15.94
15.62
12.22
13.79
14.18
4.97
10.31
4.97
6.96
4.98
7.00
8.30
8.54
10.06
9.84
5.14
7.10
8.23
9.49
9.79
12.47
12.37
12.79
7.03
14.88
8.78
15.69
9.50
10.79
12.94
12.40
7.22
8.95
11.44
17.36
17.74
15.71
16.81
16.95
4.97
11.09
4.97
7.00
4.97
7.05
8.66
8.88
10.82
11.14
5.08
7.07
8.44
8.94
10.31
13.39
13.99
14.94
7.14
17.19
9.28
18.62
10.50
12.43
14.38
14.25
7.44
9.49
12.34
18.47
19.49
18.65
19.40
19.37
4.97
11.72
4.97
7.02
4.97
7.11
9.02
9.21
11.55
12.41
5.05
7.06
8.67
8.60
10.78
14.15
15.37
16.83
7.27
19.29
9.77
21.30
11.47
13.98
15.62
16.01
7.65
9.97
13.11
19.34
20.94
21.12
21.61
21.48
4.97
12.24
4.97
7.07
4.97
7.37
9.72
9.85
12.93
15.00
5.02
7.13
9.22
8.45
11.56
15.32
17.57
20.05
7.61
22.88
10.74
25.82
13.36
16.63
17.54
19.07
8.07
10.78
14.29
20.58
23.16
24.94
25.12
24.90
4.97
13.06
4.97
7.21
4.97
7.78
10.39
10.44
14.15
17.25
5.00
7.33
9.87
8.62
12.14
16.21
19.20
22.51
7.95
25.72
11.52
29.30
14.88
18.60
18.79
21.40
8.35
11.39
15.21
21.45
24.79
27.67
27.72
27.51
4.97
13.66
4.97
7.73
4.97
8.75
11.85
11.73
16.33
20.63
4.98
7.87
11.26
8.93
12.96
17.94
21.86
26.22
8.41
30.21
12.56
34.61
16.97
21.51
20.95
25.02
8.72
12.45
16.85
23.16
27.57
31.82
31.81
31.68
4.97
14.64
Reference
Kee et al. [1]
Kee et al. [1]
Kee et al. [1]
Kee et al. [1]
Sumathi [2]
Sumathi [2]
Sumathi et al. [3]
Kee et al. [1]
Kee et al. [1]
Kee et al. [1]
Kee et al. [1]
Kee et al. [1]
Sumathi [2]
Richter et al. [4,5]
Sumathi [2]
Kee et al. [1]
Kee et al. [1]
Sumathi et al. [3]
Kee et al. [1]
Kee et al. [1]
Kee et al. [1]
Kee et al. [1]
Kee et al. [1]
Kee et al. [1]
Kee et al. [1]
Kee et al. [1]
Kee et al. [1]
Sumathi [2]
Sumathi [2]
Sumathi [2]
Sumathi [2]
Sumathi [2]
Kee et al. [1]
Kee et al. [1]
This journal is © The Owner Societies 2002
C3H5h
HCCO
C3H6
CH2CO
HCCOH
NC3H7
IC3H7
CH2CHO
CH3CO
C3H8
CH3CHO
CO2
CH3OCH2
CH3OCH3
C4H
C4H2
HCCHCCHi
H2CCCCHj
C4H4k
CH2CHCHCHl
CH2CHCCH2m
HCCCO
C4H6-1
C4H612
C4H613
HCCCHO
I-C4H7
CH2CHCO
CHCHCHOn
C4H8
CH2CHCHO
C2H5CO
C2H5CHO
CH3COCH3
C5H2(L)
C5H3o
C5H3(L)p
C5H4q
C5H4(L)r
C5H5
C5H4Hs
C5H5(L)t
40.85
42.45
5.43
-12.40
20.43
24.64
21.83
6.00
-5.40
-24.82
-39.51
-94.06
5.60
-43.72
155.09
111.71
129.89
111.33
69.15
86.10
74.15
62.66
39.78
39.34
26.05
24.55
30.24
17.30
40.10
-.13
-17.80
-8.61
-45.90
-51.90
165.25
166.77
144.02
131.81
106.10
62.57
97.32
97.11
62.04
60.74
63.59
57.79
58.71
69.35
68.75
64.01
63.75
64.57
63.05
51.08
67.75
64.36
60.90
59.79
69.07
72.96
67.35
73.08
75.33
66.35
69.48
69.72
66.51
64.54
70.74
64.42
65.57
73.57
64.50
73.62
72.78
70.66
63.70
67.33
70.55
66.83
72.03
64.84
67.59
73.41
15.61
12.65
15.24
12.43
13.22
17.40
16.35
13.18
12.42
17.67
13.25
8.91
14.97
15.21
14.10
17.74
18.02
20.24
17.32
19.38
19.49
14.82
19.52
19.30
19.11
15.33
20.02
15.00
15.89
20.50
16.08
18.27
19.36
17.81
19.90
17.04
20.98
17.60
20.82
19.51
18.28
21.91
19.35
13.47
19.05
14.17
14.78
21.61
20.35
15.15
14.44
22.49
15.87
9.86
17.93
18.82
15.37
20.03
20.82
22.43
20.61
23.47
23.12
16.87
23.77
23.66
24.32
18.10
25.37
17.89
19.06
25.92
19.62
21.52
23.04
21.78
23.26
21.74
24.38
22.64
25.08
25.22
24.06
27.14
22.49
14.23
22.44
15.67
16.16
25.32
24.02
16.96
16.33
26.86
18.31
10.65
20.64
22.12
16.56
21.85
23.29
24.44
23.62
27.21
26.47
18.49
27.49
27.46
28.50
20.38
29.91
20.49
21.73
30.78
22.89
24.95
26.94
25.69
25.97
25.59
27.03
27.00
28.52
29.82
28.79
31.38
25.13
14.92
25.46
16.91
17.35
28.58
27.34
18.60
18.06
30.74
20.52
11.31
23.08
25.13
17.66
23.24
25.41
26.23
26.30
30.54
29.48
19.76
30.74
30.75
31.86
22.24
33.77
22.73
23.97
35.05
25.71
28.28
30.70
29.21
28.07
28.60
29.16
30.53
31.30
33.51
32.65
34.80
29.23
16.07
30.46
18.79
19.15
33.93
32.99
21.30
20.94
37.01
24.17
12.32
27.22
30.28
19.59
25.10
28.56
29.10
30.53
35.76
34.32
21.49
36.07
36.04
36.85
24.94
39.84
26.10
27.39
41.82
29.91
33.92
37.11
34.63
30.84
32.48
32.47
35.25
35.41
38.86
38.35
39.81
32.20
16.83
34.30
20.24
20.30
38.02
37.40
23.34
23.07
41.73
26.88
12.99
30.44
34.35
21.15
26.61
30.46
30.93
33.20
38.89
37.37
22.52
40.15
39.99
40.52
26.65
44.27
28.63
29.73
46.85
33.00
37.66
42.15
38.76
32.81
35.15
34.90
38.60
38.48
42.44
42.20
43.15
36.76
17.98
40.23
22.44
22.29
44.44
44.12
26.35
26.19
48.83
30.87
13.93
35.21
40.46
23.44
28.96
33.46
33.68
37.25
43.16
41.84
23.86
46.53
45.59
46.33
28.67
51.11
32.35
32.87
55.09
37.43
45.67
50.42
44.84
35.39
38.73
38.52
43.20
43.02
47.91
47.84
48.14
Sumathi [2]
Kee et al. [1]
Sumathi [2]
Kee et al. [1]
Kee et al. [1]
Sumathi et al. [3]
Sumathi [2]
Kee et al. [1]
Kee et al. [1]
Kee et al. [1]
Kee et al. [1]
Kee et al. [1]
[6]
Kee et al. [1]
Kee et al. [1]
Kee et al. [1]
Kee et al. [1]
Kee et al. [1]
Kee et al. [1]
Kee et al. [1]
Kee et al. [1]
[6]
[6]
Burcat and McBride [7]
Burcat and McBride [7]
[6]
Burcat and McBride [7]
Burcat and McBride [7]
[6]
Kee et al. [1]
Burcat and McBride [7]
Burcat and McBride [7]
Burcat and McBride [7]
Burcat and McBride [7]
Kee et al. [1]
Burcat and McBride [7]
Burcat and McBride [7]
Burcat and McBride [7]
Burcat and McBride [7]
Richter et al. [4]
[8]
Burcat and McBride [7]
This journal is © The Owner Societies 2002
C5H6
H2C4Ou
C6H
C6H2
C6H3
BENZYNE
C6H4v
C6H5
C6H5(L)w
C6H6
C6H6Fx
C6H7y
C6H813z
C6H814aa
C5H5CH3ab
C5H4Oac
C5H5Oad
C5H4OHae
C6H5CHaf
C7H7ag
C7H8ah
C6H5O
C6H4OH
C6H5OH
A1C2H*2ai
C8H6aj
C6H5CHCHak
C8H7*2al
C8H8am
C6H5COan
C8H10ao
C6H5CHOap
C6H3O2aq
C6H5CH2OHar
C7H8Oas
C6H5OCH3at
OC6H4O2au
PC6H4O2av
INDENE*aw
C6H5C3H2ax
INDENE
C6H3O3ay
33.20
54.60
213.17
169.68
158.46
103.39
123.00
81.01
140.60
19.82
50.59
49.35
25.41
26.05
24.38
13.20
42.94
15.90
110.58
50.31
11.95
13.00
32.90
-23.03
135.37
73.28
96.46
95.24
35.11
26.10
7.10
-8.79
27.53
-24.00
-23.90
-17.10
-22.40
-29.65
65.01
112.93
39.10
-41.61
65.87
66.44
74.12
70.94
76.31
68.03
76.80
68.00
84.28
64.58
67.83
72.56
72.50
70.82
74.16
69.76
72.74
74.09
75.80
76.75
76.53
73.15
70.91
73.93
82.29
81.64
83.00
82.68
83.58
84.90
86.21
80.31
78.61
79.01
87.41
84.01
80.20
76.79
79.30
94.28
80.88
88.06
18.74
17.27
22.14
24.63
24.27
19.59
24.67
19.90
26.90
20.23
34.56
22.90
22.74
22.70
28.07
20.38
20.63
23.05
24.56
26.23
24.84
23.53
22.37
25.20
29.05
29.81
30.51
29.32
29.72
25.73
30.71
26.85
25.85
27.78
28.13
29.71
26.27
26.17
30.27
30.93
30.57
27.48
25.19
19.62
25.22
27.76
28.01
25.38
30.02
26.50
31.87
27.45
36.83
30.54
30.88
30.71
35.72
26.15
27.19
29.40
32.53
34.03
33.10
30.63
28.97
32.83
36.16
37.48
39.08
38.12
39.21
32.70
41.08
35.03
31.70
36.80
37.00
38.94
33.02
32.91
40.29
39.56
41.07
33.76
30.49
21.79
27.67
30.26
31.14
30.09
34.40
31.89
36.27
33.40
38.94
36.82
37.73
37.48
41.88
30.80
32.57
34.44
38.94
40.82
40.59
36.40
34.45
38.98
41.93
43.74
46.00
45.24
46.91
38.60
49.85
41.86
36.48
44.90
44.55
46.54
38.51
38.40
48.38
46.90
49.67
38.96
34.85
23.73
29.53
32.18
33.69
33.90
37.84
36.26
40.04
38.28
40.89
41.98
43.48
43.19
46.85
34.53
36.97
38.41
44.07
46.46
46.92
41.08
38.98
43.93
46.59
48.84
51.59
51.00
53.15
43.57
57.21
47.44
40.37
51.69
50.94
52.77
42.96
42.86
54.87
53.11
56.67
43.25
41.36
26.81
31.81
34.76
37.35
39.47
42.32
42.69
45.65
45.54
44.36
49.68
52.30
52.03
54.29
39.91
43.45
43.98
51.45
54.49
55.94
47.90
45.80
51.14
53.39
56.37
59.79
59.45
62.37
51.16
68.52
55.52
46.04
61.11
60.84
62.06
49.46
49.37
64.25
62.76
67.01
49.65
45.82
28.73
33.27
36.81
40.04
43.17
45.06
46.99
48.93
50.49
47.29
54.96
58.48
58.28
59.98
43.45
47.76
47.53
56.25
60.22
62.44
52.42
50.49
56.03
57.91
61.46
65.40
65.21
68.71
56.38
76.35
60.94
49.77
67.83
67.76
68.38
53.74
53.67
70.42
69.56
73.95
53.99
52.40
31.51
35.88
39.90
43.91
48.51
49.30
53.22
53.93
57.71
61.52
62.82
67.44
67.36
67.74
48.62
53.72
52.85
63.16
68.23
71.57
58.87
57.38
63.44
64.48
69.04
73.97
73.90
78.42
63.44
87.33
68.53
54.92
77.15
77.42
77.45
59.76
59.69
79.38
79.03
83.96
60.04
Richter et al. [4]
Kee et al. [1]
Kee et al. [1]
Kee et al. [1]
Kee et al. [1]
Richter et al. [4]
Burcat and McBride [7]
Richter et al. [4]
Kee et al. [1]
Richter et al. [4]
Kee et al. [1]
[8]
[6]
[6]
Burcat and McBride [7]
[8]
Zhong and Bozzelli [10]
Alzueta et al. [11] and [7]
Sumathi [12]
Burcat and McBride [7]
Burcat and McBride [7]
[8]
Zhang and McKinnon [14]
[8]
Richter et al. [4,5]
Richter et al. [4,5]
Richter et al. [5]
Richter et al. [5]
[8]
Marinov et al. [15]
Emdee et al. [16]
Burcat and McBride [7]
[17]
Burcat and McBride [7]
Emdee et al. [16]
[6]
[8]
[8]
Richter et al. [4]
[6]
Richter et al. [4]
[18]
This journal is © The Owner Societies 2002
A2T1az
A2T2ba
C10H7*1bb
C10H7*2
C10H8bc
A2CH2-1bd
A2CH2-2
A2CH3-1be
A2CH3-2
C10H7O-1bf
C10H7O-2
C10H7OH-1bg
C10H7OH-2
A2C2H-1*2bh
A2C2H-2*1bi
A2C2H-2*3bj
A2C2H-1bk
A2C2H-2
A2R5bl
BIPHENbm
A2VINPbn
C12H9bo
HA2R5bp
BIPHENHbq
A2C2H3-2br
C12H10bs
A2R5H2bt
C6H5OC6H5bu
A3*1bv
A3*2bw
A3*3bx
A3*4by
A3*9bz
A3L*1ca
A3L*2cb
A3L*9cc
A3cd
A3Lce
A21C6H4cf
A22C6H4cg
118.00
120.58
96.95
97.20
35.99
61.45
61.67
27.93
27.75
22.35
25.97
-7.36
-7.15
150.92
150.65
150.87
88.73
88.58
61.71
100.49
110.47
103.56
68.09
121.31
50.26
43.50
37.40
12.43
109.20
109.59
109.38
107.24
109.23
116.16
116.42
116.31
48.09
55.18
106.96
109.25
83.14
81.88
83.16
83.07
80.40
89.43
89.45
90.42
92.64
88.12
88.14
91.08
88.77
94.23
95.36
95.08
94.63
93.60
86.62
87.77
96.11
95.60
89.31
92.03
96.09
93.27
89.44
104.37
96.61
96.46
96.58
96.44
96.52
96.58
96.53
95.36
95.25
93.87
104.90
102.40
31.92
32.08
32.29
32.35
32.66
38.51
38.70
38.79
39.06
35.59
35.79
37.81
37.45
40.77
41.01
41.01
41.35
41.44
37.50
37.81
41.95
40.03
39.38
39.74
41.99
40.45
39.32
41.40
44.36
44.51
44.51
44.41
44.26
44.72
44.78
44.56
44.70
45.07
50.71
50.26
41.67
41.80
42.91
42.97
43.93
50.96
51.13
51.35
51.57
46.79
46.96
49.37
49.20
52.04
52.23
52.24
53.26
53.33
50.37
50.54
54.87
53.26
52.72
53.10
55.42
54.24
53.18
54.97
59.03
59.08
59.14
59.10
58.91
59.32
59.41
59.22
60.03
60.36
67.29
66.97
49.60
49.71
51.54
51.59
53.14
60.98
61.13
61.73
61.90
55.86
56.01
58.71
58.64
61.16
61.30
61.33
62.93
62.98
60.81
60.88
65.27
63.95
63.56
63.94
66.36
65.46
64.54
66.25
70.93
70.94
71.01
71.02
70.82
71.19
71.28
71.10
72.52
72.80
80.76
80.53
56.02
56.11
58.52
58.56
60.61
69.01
69.12
70.28
70.40
63.17
63.31
66.23
66.21
68.49
68.60
68.66
70.76
70.78
69.22
69.23
73.62
72.55
72.32
72.68
75.23
74.55
73.82
75.59
80.53
80.53
80.58
80.63
80.43
80.77
80.84
80.69
82.64
82.88
91.63
91.48
65.36
65.45
68.67
68.71
71.59
80.63
80.70
83.09
83.13
73.78
73.90
77.16
77.14
79.10
79.15
79.27
82.16
82.14
81.39
81.35
85.71
85.04
85.08
85.35
88.29
87.90
87.52
89.66
94.45
94.50
94.48
94.57
94.40
94.70
94.69
94.58
97.42
97.59
107.42
107.34
71.50
71.58
75.36
75.39
78.90
88.39
88.43
91.82
91.82
80.72
80.82
84.44
84.39
86.06
86.09
86.24
89.71
89.68
89.36
89.31
93.77
93.35
93.50
93.68
97.11
96.88
96.72
99.30
103.57
103.66
103.59
103.69
103.56
103.81
103.76
103.68
107.19
107.30
117.75
117.71
80.10
80.16
84.84
84.87
89.36
99.96
100.01
104.28
104.29
90.49
90.54
95.09
95.09
96.04
96.04
96.14
100.58
100.58
100.56
100.52
105.68
105.44
105.47
105.52
110.07
109.93
109.88
113.07
116.40
116.42
116.39
116.46
116.37
116.52
116.49
116.46
120.95
121.02
132.19
132.17
[8]
Richter
Richter
Richter
Richter
[8]
[8]
[8]
[8]
[8]
[8]
[8]
[8]
Richter
Richter
[8]
Richter
Richter
Richter
Richter
[8]
Richter
Richter
Richter
[8]
Richter
[8]
[6]
Richter
[8]
[8]
Richter
[8]
[8]
[8]
[8]
Richter
[8]
[8]
[8]
et
et
et
et
al.
al.
al.
al.
[4]
[4,5]
[4,5]
[4,5]
et al. [4]
et al. [4]
et
et
et
et
al.
al.
al.
al.
[4,5]
[4]
[4,5]
[4]
et al. [4]
et al. [5]
et al. [4]
et al. [4]
et al. [4]
et al. [4]
et al. [4]
This journal is © The Owner Societies 2002
Footnotes
a
Singlet methylene (1CH2); b triplet methylene (3CH2); c propargylene (HCCCH), triplet; d cyclopropene; e allene (CH2CCH2); f propyne
(CH3CCH); g CCO radical;h allyl (H2CCHCH2); i n-C4H3; j i-C4H3; k vinylacetylene (CH2CHCH); l n-C4H5; m i-C4H5; n group additivity with
CH2CHCHO taken from [7] as starting point; o cyclic; p HCCCCCH2; q cyclic; r CH2CCHCCH; s 2-cyclpentadienyl; t 3-pentene-1-yne-5-yl
(HCCCHCHCH2); u butadienone; v cis-1,5-hexadiyne-3-ene (cis-HCCCHCHCCH); w cis-hexa-1,3-dien-5-yn-yl (cis-HCCCHCHCHCH); x
fulvene; y cyclohexadienyl; z 1,3-cyclohexadiene; aa 1,4-cyclohexadiene; ab 3-methylcyclopentadiene; ac cyclopentadiene-1-one, heat of formation
from [9]; ad 1-oxyl-2,4-cyclopentadiene radical; ae 1-hydroxy-2,4-cyclopentadiene-1-yl; af triplet phenylcarbene; ag benzyl (C6H5CH2); ah toluene;
.
.; aj phenylacetylene; ak
ai
; al
O
on the average of o-, m- and p-cresol (hydroxytoluene) properties; at methylphenylether; au o-benzoquinone:
aw
.
1-indenyl:
CH2
bd
bl
br
.
; ax
.;
O
ay
.
O
; az 1-naphthyne:
; ba 2-naphthyne:
.;
O
bg
; be 1-methylnaphthalene; bf 1-naphthoxy;
1-naphthol; bh
; bm biphenylene:
acenaphthylene:
2-vinylnaphthalene:
bx
3-phenanthryl:
cc
9-anthracyl:
.
.
.;
bo
.
O
.;
ar
as
benzylalcohol;
based
O
O
; av p-benzoquinone:
; bj
.
.
; bk 1-naphthylacetylene:
.
; bp 1-acenaphthenyl:
; ca 1-anthracyl:
.
.;
;
O
; bb 1-naphthyl; bc naphthalene;
; bu diphenylether; bv 1-phenanthryl:
; bz 9-phenanthryl:
; cd phenanthrene; ce anthracene; cf
.
bi
; bn 2-naphthylvinyl:
; bs biphenyl; bt acenaphthene:
; by 4-phenanthryl:
.
O
.; am styrene; an benzaldehyde radical; ao ethylbenzene; ap benzaldehyde; aq
H
;
.
; bq
bw
;
2-phenanthryl:
; cb 2-anthracyl:
.
;
.;
; cg
References
1. Kee, R. J., Rupley, F. M., Miller, J. A., The Chemkin Thermodynamic Data Base, Sandia Technical Report SAND87-8215B, UC-4, Sandia
National Laboratories, Livermore, CA, April 1994.
2. Sumathi, R., personal communication, Massachusetts Institute of Technology, Cambridge, MA, 2001. Ab initio computation. Use of CBS-Q
methodology as described in [3].
3. Sumathi, R., Carstensen, H.-H. and Green, W. H. Reaction Rate Prediction via Group Additivity Part 1: H Abstraction from Alkanes by H and
CH3. J. Phys. Chem. A 105, 6910-6925 (2001).
This journal is © The Owner Societies 2002
4. Richter, H., Benish, T. G., Mazyar, O. A., Green, W. H. and Howard, J. B. Formation of Polycyclic Aromatic Hydrocarbons and their Radicals
in a Nearly Sooting Premixed Benzene Flame. Proc. Combust. Inst. 28, 2609-2618 (2000).
5. Richter, H., Mazyar, O., Sumathy, R., Green, W. H., Howard, J. B. and Bozzelli, J. W. Detailed Kinetic Study of the Growth of Small
Polycyclic Aromatic Hydrocarbons I. 1-Naphthyl+Ethyne. J. Phys. Chem. A 105, 1561-1573 (2001).
6. Determined using group additivity: Ritter, E. R. and Bozzelli, J. W. THERM: Thermodynamic Property Estimation for Gas Phase Radicals and
Molecules. Int. J. Chem. Kinet. 23, 767-778 (1991).
7. a) Burcat, A. and McBride, B. "1997 Ideal Gas Thermodynamic Data for Combustion and Air-Pollution Use" Technion Aerospace Engineering
(TAE) Report # 804 June 1997.
b) Alexander Burcat's Ideal Gas Thermochemical Database <ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics>; downloaded on
06/21/00.
8. Calculated by means of density functional theory using the BLYP functional in conjunction with the DZVP basis set. Procedure as described in
[4,5]. Heats of formation were taken from the NIST database [9] or – if not available - determined by means of isodesmic reactions.
9. Mallard, W. G., Linstrom, P. J., Eds.: NIST Chemistry WebBook, NIST Standard Reference Database Number 69, February 2000, National
Institute of Standards and Technology, Gaithersburg, MD 20899 (http://webbook.nist.gov).
10. Zhong, X. and Bozzelli, J. W. Thermochemical and Kinetic Analysis of the H, OH, HO2, O, and O2 Association Reactions with
Cyclopentadienyl Radical. J. Phys. Chem. A 102, 3537-3555 (1998).
11. Alzueta, M. U., Glarborg, P. and Dam-Johansen, K. Experimental and Kinetic Modeling Study of the Oxidation of Benzene. Int. J. Chem.
Kinet. 32, 498-522 (2000).
12. Sumathi, R., personal communication, Massachusetts Institute of Technology, Cambridge, MA, 2001. Ab initio computation. Use of CBSRAD methodology as described in [13].
13. Mayer, P. M., Parkinson, C. J., Smith, D. M., and Radom, L. An Assessment of Theoretical Procedures for the Calculation of Reliable Free
Radical Thermochemistry: A Recommended New Procedure. J. Chem. Phys. 108, 604-615 (1998).
14. Zhang, H.-Y. and McKinnon, J. T. Elementary Reaction Modeling of High Temperature Benzene Combustion. Combust. Sci. and Tech. 107,
261-300 (1995).
15. Marinov, N. M., Pitz, W. J., Westbrook, C. K., Castaldi, M. J. and Senkan, S. M. Modeling of Aromatic and Polycyclic Aromatic
Hydrocarbon Formation in Premixed Methane and Ethane Flames. Combust. Sci. and Tech. 116-117, 211-287 (1996).
16. Emdee, J. L., Brezinsky, K. and Glassman, I. A Kinetic Model for the Oxidation of Toluene near 1200 K. J. Phys. Chem. 96,
2151-2161 (1992).
17. Group additivity [6] via bond dissociation with p-benzoquinone (PC6H4O2) as parent molecule.
18. Semi-empirical quantum mechanical computation using AM1 [19].
19. Dewar, M. J. S., Zoebisch, E. G., Healy, E. F., Stewart, J. J. P. AM1: A New General Purpose Quantum Mechanical Molecular Model. J. Am.
Chem. Soc. 107, 3902-3909 (1985).