suppmat498.doc 486KB Jun 05 2011 09:30:54 PM
Supplementary Material
Heats of Formation for 583 Molecules Determined Through Application of the BGE Scheme
with AM1, PM3, and MNDO.
Methane
Ethane
n-Propane
n-Butane
n-Pentane
n-Hexane
n-Heptane
n-Octane
n-Nonane
n-Decane
2-Methylpropane
2-Butane
2,2-Dimethylpropane
Cyclopentane
Cyclohexane
Cycloheptane
Cyclooctane
Cyclononane
Cyclodecane
Cyclododecane
2,4-Dimethylpentane
3-Ethylpentane
2,2,3-Trimethylbutane
2,2-Dimethylbutane
2,3-Dimethylbutane
3,3-Dimethylpentane
2,2-Dimethylpentane
2,2,4,4-Tetramethylpentane
3,3-Diethylpentane
2-Methylhexane
3-Methylhexane
2,2-Dimethylhexane
2,3-Dimethylhexane
2-Methylheptane
3-Methylheptane
4-Methylheptane
2,2,3,3-Tetramethylbutane
2,2,3,3-Tetramethylpentane
3-Ethyl-3-methylpentane
Methylcyclopentane
Ethylcyclopentane
1,1-Dimethylcyclopentane
AM1
Ref. Standard BGE
a
-8.78 -17.89
a
-17.41 -18.87
a
-24.26 -24.26
a
-31.13 -29.39
a
-37.97 -34.51
a
-44.82 -39.63
a
-51.67 -44.74
a
-58.51 -49.86
a
-65.36 -54.98
b
-72.21 -60.10
a
-29.37 -32.35
a
-35.31 -36.55
a
-32.77 -40.84
b
-28.77 -19.66
b
-38.54 -27.79
b
-40.73 -28.53
b
-45.03 -31.37
b
-50.07 -34.95
a
-54.95 -38.37
a
-70.85 -51.36
b
-46.31 -48.82
b
-46.07 -43.87
c
-40.06 -49.39
b
-37.59 -43.95
c
-38.81 -43.07
b
-42.17 -46.78
b
-44.39 -49.00
b
-46.19 -58.87
a
-51.21 -52.36
b
-49.04 -46.84
b
-48.05 -45.84
b
-51.24 -54.12
b
-51.31 -52.10
b
-55.89 -51.96
b
-54.89 -50.95
b
-54.85 -50.92
a
-39.86 -54.28
b
-45.17 -57.85
b
-46.84 -49.72
b
-34.05 -27.93
b
-40.31 -32.46
b
-36.92 -35.88
Heats of Formation (kcal/mol)
PM3
MNDO
Standard BGE
Standard BGE
-13.01 -17.89
-11.95 -17.89
-18.14 -20.23
-19.72 -13.97
-23.62 -25.20
-24.93 -21.58
-29.06 -30.18
-29.70 -27.24
-34.48 -35.14
-34.41 -32.85
-39.90 -40.10
-39.12 -38.46
-45.32 -45.05
-43.83 -44.06
-50.74 -50.02
-48.54 -49.66
-56.16 -54.98
-53.25 -55.27
-61.58 -59.94
-57.96 -60.87
-29.53 -32.36
-26.77 -32.24
-34.40 -36.59
-29.92 -36.31
-35.83 -39.83
-24.60 -44.34
-23.89 -20.13
-30.37 -16.38
-31.02 -28.56
-34.75 -26.94
-30.85 -27.89
-33.60 -28.20
-34.13 -30.66
-34.62 -31.63
-39.82 -35.82
-34.13 -33.54
-44.42 -39.90
-34.91 -36.73
-27.02 -51.11
-43.27 -49.91
-45.71 -48.87
-34.47 -50.54
-43.42 -44.87
-35.19 -43.34
-43.76 -48.55
-22.05 -51.51
-39.60 -43.23
-25.98 -46.66
-39.23 -42.84
-27.71 -42.89
-42.82 -45.89
-26.88 -48.41
-45.35 -48.42
-30.34 -51.87
-52.41 -57.90
-19.58 -64.20
-50.65 -52.82
-27.92 -51.24
-45.00 -46.45
-39.25 -47.40
-44.14 -45.59
-37.48 -45.62
-50.76 -53.37
-35.00 -57.42
-49.43 -52.13
-34.64 -51.60
-50.42 -51.41
-43.95 -53.00
-49.40 -50.39
-42.16 -51.20
-49.57 -50.56
-41.97 -51.01
-47.26 -53.21
-12.57 -56.30
-52.08 -57.57
-12.26 -56.88
-47.45 -50.07
-27.68 -50.10
-29.93 -27.52
-32.84 -27.66
-34.89 -32.03
-36.59 -32.30
-35.86 -34.62
-29.98 -39.08
1
Equiv.
Exp. Fittingxx
-17.89 TR 1
-20.04 TR 1
-25.02 TR 1
-30.03 TR 1
-35.08 TR 1
-39.95 TR 1
-44.89 TR 1
-49.82 TR 1
-54.75 TR 1
-59.64 TR 1
-32.07 TR 1
-36.92 TR 1
-40.14 TR 1
-18.44 TR 1
-29.50 TR 1
-28.22 TR 1
-29.73 TR 1
-31.73 TR 1
-36.88 TR 1
-54.58 TR 1
-48.21 TR 1
-45.25 TR 1
-48.95 TR 1
-44.48 TR 1
-42.49 TR 1
-48.08 TR 1
-49.20 TR 1
-57.80 TR 1
-55.65 TR 1
-46.52 TR 1
-45.73 TR 1
-53.68 TR 1
-51.10 TR 1
-51.47 TR 1
-50.79 TR 1
-50.66 TR 1
-53.91 TR 1
-56.67 TR 1
-51.35 TR 1
-25.27 TR 1
-30.34 TR 1
-33.04 TR 1
Norbornane
cis-Bicyclo[3.3.0]octane
trans-Bicyclo[3.3.0]octane
Protoadamantane
eq-Methylcyclohexane
Cyclo[2.2.2]octane
Adamantane
cis-Bicyclo[4.4.0]decane
trans-Bicyclo[4.4.0]decane
Tri-tert-butylmethane
Cyclopropane
Cyclobutane
Methylcyclopropane
2-Methylpentane
3-Methylpentane
2,3-Dimethylpentane
3-Ethylhexane
2,4-Dimethylhexane
2,5-Dimethylhexane
3,3-Dimethylhexane
3,4-Dimethylhexane
3-Ethyl-2-methylpentane
2,2,3-Trimethylpentane
2,2,4-Trimethylpentane
2,3,3-Trimethylpentane
2,3,4-Trimethylpentane
2,2,3,4-Tetramethylpentane
2,3,3,4-Tetramethylpentane
Ethylcyclopropane
n-Propylcyclopentane
n-Butylcyclopentane
Ethylcyclohexane
n-Propylcyclohexane
cis-1,2Dimethylcyclopropane
Ethylcyclobutane
cis-1,2Dimethylcyclopentane
trans-1,2Dimethylcyclopentane
cis-1,3Dimethylcyclopentane
trans-1,3Dimethylcyclopentane
cis-1,2Dimethylcyclohexane
trans-1,2Dimethylcyclohexane
cis-1,3Dimethylcyclohexane
trans-1,3Dimethylcyclohexane
cis-1,4-
d
a
a
a
a
a
a
a
a
e
b
b
f
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
d
b
c
b
b
g
-14.44
-37.13
-23.38
-32.48
-43.70
-35.68
-43.21
-54.06
-56.25
-33.28
17.78
-0.99
10.81
-42.19
-41.24
-44.50
-52.85
-52.21
-53.22
-48.89
-49.94
-49.19
-45.98
-47.45
-44.49
-47.74
-45.14
-44.76
6.47
-47.18
-53.99
-48.42
-55.47
4.77
-5.65
-26.89
-13.14
-21.40
-35.94
-24.54
-31.68
-40.01
-42.19
-55.30
14.10
6.78
4.13
-41.71
-40.77
-47.01
-48.91
-53.00
-54.00
-51.77
-50.73
-49.98
-53.58
-55.04
-52.09
-53.24
-55.73
-55.35
1.53
-37.59
-42.68
-38.93
-44.25
-4.89
-13.69
-31.62
-18.83
-25.09
-36.86
-27.61
-34.64
-42.69
-44.49
-49.91
16.27
-3.79
8.55
-39.67
-38.75
-43.92
-48.92
-50.37
-50.64
-48.92
-48.92
-48.47
-48.61
-49.80
-47.72
-48.58
-49.84
-46.26
5.73
-40.33
-45.75
-38.81
-46.75
1.48
-8.23
-25.64
-12.85
-20.97
-35.68
-25.23
-32.32
-39.27
-41.07
-58.61
13.60
6.78
4.63
-41.58
-40.66
-47.08
-49.91
-53.07
-53.36
-51.53
-51.62
-51.18
-52.93
-54.12
-52.05
-52.99
-55.41
-53.49
2.27
-37.01
-41.97
-38.39
-44.65
-3.76
-10.43
-36.43
-21.60
-17.69
-36.19
-26.31
-26.38
-40.37
-41.77
32.57
11.22
-11.89
4.04
-34.56
-32.97
-30.09
-39.68
-37.41
-39.27
-31.11
-32.14
-31.56
-24.44
-29.14
-22.19
-28.35
-14.83
-13.32
1.97
-41.19
-45.88
-39.35
-43.02
-2.09
-1.63
-30.04
-15.21
-19.52
-37.20
-24.46
-30.47
-43.33
-44.73
-44.86
17.11
6.78
1.12
-41.81
-40.22
-46.15
-48.72
-54.37
-56.23
-53.53
-49.10
-48.52
-54.78
-59.48
-52.54
-53.24
-53.99
-52.48
-1.85
-37.79
-43.38
-41.25
-45.81
-13.84
-12.42
-22.21
-15.91
-20.53
-36.98
-23.64
-31.93
-40.43
-43.52
-56.21
12.73
6.78
5.50
-41.77
-41.13
-47.33
-50.36
-52.40
-53.18
-52.58
-50.87
-50.44
-52.58
-53.54
-51.69
-51.94
-56.61
-56.43
1.10
-35.37
-40.22
-41.03
-46.17
1.30
TR 1
TR 1
TR 1
TR 1
TR 1
TR 1
TR 1
TR 1
TR 1
TR 1
TR 1
TR 1
TR 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
h
b
-13.44
-37.30
-6.93
-34.17
-15.79
-33.89
-6.01
-32.74
-21.05
-32.31
-12.09
-35.95
-6.29
-30.95
TE 1
TE 1
b
-39.19
-36.05
-35.90
-34.75
-34.53
-38.17
-32.66
TE 1
b
-39.32
-36.19
-35.92
-34.77
-35.23
-38.86
-32.48
TE 1
b
-39.18
-36.05
-35.86
-34.71
-35.08
-38.71
-31.92
TE 1
b
-46.25
-41.48
-40.36
-40.44
-34.40
-44.22
-41.13
TE 1
b
-47.71
-42.94
-42.00
-42.06
-35.23
-45.06
-42.99
TE 1
b
-48.83
-44.07
-42.69
-42.77
-37.55
-47.37
-44.13
TE 1
b
-47.30
-42.62
-34.23
-41.63
-36.44
-46.26
-42.18
TE 1
b
-38.40
-42.64
-41.59
-41.66
-36.60
-46.43
-42.20
TE 1
2
Dimethylcyclohexane
trans-1,4Dimethylcyclohexane
cis-cis-1,3,5Trimethylcyclohexane
cis-trans-1,3,5Trimethylcyclohexane
1,1-Dimethylcyclopropane
1,1-Dimethylcyclohexane
Bicyclobutane
Spiropentane
Bicyclopropyl
Bicyclo[2.1.0]pentane
1,4-Dimethylnorbornane
2,3-Dimethylnorbornane
Bicyclo[2.2.0]hexane
cis-Bicyclo[4.2.0]octane
cis-Bicyclo[4.3.0]nonane
trans-Bicyclo[4.3.0]nonane
Cubane
Diamantane
Bicyclo[3.1.0]hexane
Bicyclo[4.1.0]heptane
Bicyclo[5.1.0]octane
Bicyclo[6.1.0]nonane
Bicyclo[1.1.1]pentane
Bicyclo[2.1.1]hexane
Ethylene
Propene
1-Butene
cis-2-Butene
trans-2-Butene
2-Methylpropene
cis-2-Pentane
trans-2-Pentene
2-Methyl-2-butene
2-Methyl-2-pentene
2-Methyl-1-butene
3,3-Dimethyl-1-butene
3-Methyl-1-butene
2,3-Dimethyl-2-butene
2,3-Dimethyl-1-butene
Cyclopentene
1-Methylcyclopentene
3-Methylcyclopentene
4,4-Dimethyl-cis-2-pentene
4,4-Dimethyl-trans-2pentene
Cyclohexene
1,3-Butadiene
Isoprene
Allene
b
-48.85
-44.09
-42.71
-42.78
-37.66
-47.49
-44.10
TE 1
b
-53.95
-52.17
-48.50
-49.82
-38.83
-57.46
-50.69
TE 1
c
-52.48
-50.70
-47.34
-48.66
-37.63
-56.27
-49.37
TE 1
i
b
b
b
b
g
j
j
k
b
b
b
b
l
b
b
b
b
k
k
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
5.71
-45.34
78.10
50.45
40.21
46.06
-23.45
-23.23
21.22
-17.19
-40.66
-41.42
141.69
-48.72
8.60
8.60
-4.53
-7.22
82.97
29.04
16.47
7.12
0.25
-2.21
-3.35
-0.02
-8.85
-8.97
-9.27
-16.01
-6.83
-6.45
-3.85
-15.71
-10.55
2.98
-5.57
-1.99
-12.67
-15.69
-6.05
-42.67
63.30
35.01
28.59
42.70
-24.84
-20.43
29.31
-6.12
-32.18
-29.27
144.95
-36.40
6.32
-1.97
-3.45
-4.68
89.60
36.75
12.23
4.98
-0.17
-2.25
-3.40
-3.26
-7.17
-7.29
-10.42
-15.42
-8.34
-14.94
-7.25
-17.95
-15.05
10.31
0.67
2.35
-19.06
-22.08
0.77
-41.56
69.24
43.11
36.49
37.80
-27.97
-24.92
12.14
-15.74
-36.01
-31.85
117.61
-38.45
8.08
1.18
0.25
-3.06
68.32
21.21
16.63
7.07
1.48
-3.56
-3.77
-2.12
-7.79
-7.76
-11.45
-16.88
-7.83
-8.55
-3.56
-19.44
-12.37
3.02
-7.03
-2.63
-14.81
-17.96
-4.31
-41.55
62.45
36.93
30.68
44.26
-24.84
-21.97
31.83
-4.19
-31.31
-27.15
162.58
-36.24
7.67
-0.46
-0.91
-3.70
87.49
33.52
11.57
4.64
-0.49
-3.37
-3.59
-3.53
-7.14
-7.11
-10.25
-15.22
-8.79
-12.94
-6.79
-17.22
-14.59
7.98
-1.06
1.08
-16.57
-19.73
2.05
-31.49
64.07
33.69
28.88
30.20
-16.38
-13.45
2.53
-23.60
-37.91
-34.02
105.28
-22.55
2.06
-5.73
-5.54
-5.40
58.28
19.34
15.40
5.16
-0.17
-3.89
-5.08
-1.38
-8.98
-9.53
-9.73
-15.25
-6.53
1.90
-2.27
-12.20
-7.21
-0.26
-10.22
-3.66
-4.14
-7.67
-15.15
-46.78
57.27
19.03
18.79
36.19
-36.14
-22.28
21.29
-15.70
-36.19
-32.30
133.94
-38.55
1.86
-10.60
-12.82
-15.09
79.44
34.32
15.85
7.28
1.06
-0.09
-1.29
-3.03
-6.08
-6.63
-9.71
-16.12
-9.08
-19.97
-9.86
-15.94
-18.57
15.07
1.34
2.86
-24.33
-27.86
-1.97
-43.23
51.90
44.25
30.90
37.30
-30.63
-25.71
29.80
-6.39
-30.38
-31.42
148.70
-34.87
9.09
0.34
-3.85
-7.39
49.60
15.30
12.45
4.88
-0.20
-1.86
-2.99
-4.26
-7.00
-7.93
-10.12
-15.98
-8.55
-14.51
-6.61
-16.42
-15.19
8.23
-0.60
2.00
-17.36
-21.22
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TR 2
TR 2
TR 2
TR 2
TR 2
TR 2
TR 2
TR 2
TR 2
TR 2
TR 2
TR 2
TR 2
TR 2
TR 2
TR 2
TR 2
TR 2
TR 2
TR 2
b
b
b
b
-10.05
29.91
23.33
46.14
-0.81
25.92
18.25
45.67
-4.88
31.03
22.65
47.06
-1.20
25.77
18.40
45.43
-9.88
28.96
23.67
43.93
0.77
26.61
17.56
46.56
-1.08
26.11
18.06
45.63
TR 2
TR 2
TR 2
TR 2
3
1,2-Butadiene
1-Pentene
1-Hexene
1-Heptene
1-Octene
cis-2-Hexene
trans-2-Hexene
cis-3-Hexene
trans-3-Hexene
2-Methyl-1-pentene
3-Methyl-1-pentene
4-Methyl-1-pentene
cis-3-Methyl-2-pentene
trans-3-Methyl-2-pentene
cis-4-Methyl-2-pentene
trans-4-Methyl-2-pentene
2-Ethyl-1-butene
5-Methyl-1-hexene
3-Methyl-trans-3-hexene
3-Methyl-cis-3-hexene
2,4-Dimethyl-1-pentene
4,4-Dimethyl-1-pentene
2,4-Dimethyl-2-pentene
3-Methyl-2-ethyl-1-butene
2,3,3-Trimethyl-1-butene
2,2-Dimethyl-cis-3-hexene
2,2-Dimethyl-trans-3hexene
2-Methyl-3-ethyl-1-pentene
2,4,4-Trimethyl-1-pentene
2,4,4-Trimethyl-2-pentene
1, trans-3-Pentadiene
1, cis-3-Pentadiene
1,4-Pentadiene
cis-1,3,5-Hexatriene
1,5-Hexadiene
2,3-Dimethyl-1,3-butadiene
4-Methyl-1,3-pentadiene
1,3-Cycloheptadiene
Cyclooctatetraene
Vinylcyclopropane
Methylenecyclopropane
Methylenecyclobutane
Methylenecyclopentane
1,2,3Trimethylenecyclopropane
1,2Dimethylenecyclobutane
3-(2-Propylidenen)-1,4pentadiene
Cyclopropene
Cyclobutene
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
37.11
-6.68
-13.53
-20.38
-27.22
-15.21
-16.59
-14.36
-15.86
-13.61
-9.02
-10.61
-15.60
-15.60
-13.09
-12.89
-12.52
-16.19
-22.15
-21.94
-16.66
-13.04
-19.99
-16.06
-11.92
-20.07
-22.05
38.74
-5.37
-10.49
-15.60
-20.72
-11.80
-13.17
-10.95
-12.44
-13.39
-10.69
-12.29
-15.01
-15.01
-14.39
-14.20
-12.30
-16.13
-19.83
-19.62
-19.42
-19.80
-22.39
-18.83
-21.50
-24.73
-26.71
37.99
-4.01
-9.43
-14.85
-20.27
-12.72
-14.17
-13.52
-13.62
-13.27
-7.42
-9.15
-16.74
-16.64
-12.69
-12.84
-12.43
-14.57
-21.67
-22.65
-17.58
-14.95
-21.60
-16.88
-16.36
-23.55
-23.20
38.98
-5.52
-10.48
-15.44
-20.40
-11.61
-13.07
-12.41
-12.52
-13.77
-10.18
-11.91
-15.08
-14.98
-13.30
-13.44
-12.93
-16.87
-19.55
-20.53
-19.33
-18.88
-21.19
-18.63
-19.74
-24.86
-24.51
33.54
-5.03
-9.76
-14.47
-19.18
-14.08
-15.08
-14.25
-15.50
-11.25
-4.87
-5.61
-14.47
-14.92
-11.18
-11.40
-11.02
-7.75
-19.42
-18.77
-10.47
-0.96
-16.52
-11.37
0.42
-9.18
-12.51
37.85
-4.70
-10.32
-15.93
-21.53
-12.08
-13.07
-12.25
-13.50
-14.69
-13.35
-14.09
-15.34
-15.79
-17.10
-17.31
-14.46
-17.13
-21.19
-20.53
-22.76
-23.72
-26.20
-23.63
-25.22
-30.27
-33.60
38.78
-5.33
-9.95
-14.81
-19.41
-12.51
-12.88
-11.38
-13.01
-14.19
-11.83
-12.25
-14.89
-15.09
-13.74
-14.70
-13.39
-15.70
-18.36
-18.98
-20.03
-19.44
-21.20
-19.01
-20.43
-21.34
-25.73
TR 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
b
b
b
b
b
b
m
b
b
n
b
b
h
b
a
a
o
-21.02
-18.79
-20.76
20.32
22.67
24.71
42.91
18.02
17.65
13.67
12.95
63.57
34.95
47.66
25.11
-6.07
105.58
-23.16
-26.65
-28.24
18.43
20.77
23.87
39.17
18.92
11.47
10.68
20.99
66.59
27.86
40.73
29.64
-0.48
88.71
-21.31
-21.42
-27.02
21.29
23.32
26.49
45.06
21.08
13.81
11.34
19.17
66.67
33.87
44.52
19.66
-3.86
100.88
-22.60
-24.34
-27.77
18.65
20.68
24.12
39.58
19.17
10.57
9.71
22.11
65.32
29.55
42.01
30.39
0.01
91.20
-12.83
-6.29
-9.74
18.99
21.53
24.72
42.56
20.17
15.19
14.68
11.38
56.31
29.00
37.90
10.90
-8.79
90.74
-25.98
-32.81
-33.70
18.32
20.86
23.82
37.43
18.37
5.31
9.34
21.65
67.40
23.96
38.79
24.56
-1.30
79.15
-23.97
-26.37
-25.07
18.12
19.13
25.25
41.10
20.11
10.78
11.40
22.56
71.13
30.40
47.92
29.05
3.00
94.60
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
h
51.19
51.31
43.66
52.05
33.64
41.48
48.80
TE 2
h
33.82
27.90
32.02
28.57
32.63
19.96
30.90
TE 2
b
b
74.81
45.76
69.62
52.02
68.17
37.67
66.74
49.48
68.30
31.03
77.05
52.54
66.20
37.45
TE 2
TE 2
4
Cyclooctene
1-Methylcyclopropene
1,2-Dimethylcyclopropene
cis-1-Methyl-2vinylcyclopropene
3,4Dimethylenecyclobutene
1,2,3,4,5-Pentamethyl
cyclopentadiene
4-Methylcyclopentene
1-Ethylcyclohexene
1,3,5-Cycloheptatriene
1,3-Cyclopentadiene
Fulvene
1,3-Cyclohexadiene
1,2-Pentadiene
2,3-Pentadiene
3-Methyl-1,2-butadiene
trans-Dimethyl butatriene
Acetylene
Propyne
Butyne
Pentyne
Hexyne
Heptyne
Octyne
Nonyne
2-Butyne
2-Pentyne
3-Methyl-1-butyne
1,3-Butadiyne
2-Hexyne
3-Hexyne
3,3-Dimethylbutyne
2-Heptyne
3-Heptyne
2-Octyne
3-Octyne
4-Octyne
1-Buten-3-yne
1-Petnyne-cis-3-ene
1-Pentyne-trans-3-ene
3-Methyl-1-butyne-3-ene
Benzene
Napthalene
Anthracene
Biphenyl
Azulene
Indene
Toluene
Ethylbenzene
Styrene
b
b
g
h
-14.92
64.66
54.71
28.90
-2.75
58.37
47.33
18.82
-2.11
57.38
46.92
27.14
2.36
56.97
47.52
21.57
-5.81
53.70
39.27
22.38
-0.23
58.68
40.47
8.52
-6.45
58.21
46.40
24.60
TE 2
TE 2
TE 2
TE 2
h
99.70
96.01
88.43
93.07
77.59
86.62
80.40
TE 2
h
0.38
-2.31
-11.91
-5.40
-6.37
-12.90
-5.90
TE 2
b
b
b
b
h
b
b
b
p
h
b
b
b
g
g
g
g
g
b
g
c
c
g
g
q
r
r
r
r
r
c
s
s
t
b
b
b
b
b
b
b
b
b
-2.29
-2.29
38.31
37.06
62.66
17.56
31.72
28.14
30.12
57.21
54.80
43.41
38.82
30.61
24.48
17.69
11.54
4.76
31.97
26.09
33.30
106.08
19.21
20.22
30.84
12.38
13.32
5.53
6.49
6.43
67.92
58.40
57.77
61.12
22.02
40.58
63.0
47.68
84.4
45.77
14.42
9.11
38.72
2.05
-13.59
43.68
41.73
61.78
24.14
35.08
31.87
30.65
64.72
54.55
44.81
40.35
35.19
30.10
25.74
19.87
14.75
35.02
30.60
33.17
110.34
25.45
26.18
25.63
20.35
21.02
15.23
15.92
15.86
68.63
61.20
60.58
60.74
19.00
34.33
53.5
42.25
78.2
47.74
10.97
7.37
34.56
-3.01
-18.90
42.51
31.76
56.21
20.52
33.94
28.95
29.20
59.52
50.71
40.22
37.12
30.24
25.17
19.59
14.79
9.19
29.76
25.25
30.71
102.46
19.81
20.78
25.27
14.47
15.29
8.99
9.88
9.83
66.37
56.62
55.98
57.55
23.45
40.68
40.7
48.08
81.4
40.67
14.11
10.50
39.19
0.70
-13.76
44.21
35.46
55.09
22.95
35.39
32.56
31.21
66.56
53.56
43.92
39.91
34.91
29.97
25.19
20.05
15.09
34.31
30.32
33.68
111.96
25.34
26.35
27.07
20.39
21.34
15.43
16.39
16.34
69.73
62.60
61.96
61.93
18.34
34.65
54.75
43.25
75.3
44.84
10.64
7.48
35.36
-3.06
-21.43
33.87
32.09
53.69
14.54
28.69
23.17
26.09
50.14
57.89
41.39
37.42
31.30
27.23
22.63
18.60
14.00
24.89
19.65
33.90
103.20
14.82
15.68
35.36
10.09
9.57
5.38
4.84
4.74
65.58
55.84
55.41
58.27
21.32
38.33
61.7
46.08
72.1
38.32
13.57
10.91
39.04
3.46
-15.40
46.16
49.44
64.39
27.22
32.10
29.15
26.63
58.31
57.90
48.11
40.45
34.72
29.09
24.26
17.89
12.28
38.31
30.66
29.39
110.88
24.94
24.29
16.58
19.31
17.29
13.71
11.66
11.56
68.66
60.60
60.17
57.58
24.18
37.82
55.0
40.56
71.6
50.06
13.68
10.11
35.50
3.50
-15.16
43.90
31.94
53.60
25.38
33.62
31.80
30.85
63.30
54.34
44.39
39.49
34.40
29.23
24.80
19.29
14.88
34.71
30.70
32.60
113.00
25.73
25.19
25.57
20.26
19.78
15.24
14.94
14.36
72.80
61.10
61.40
61.80
19.81
36.05
55.2
43.53
73.5
39.08
11.99
7.15
35.30
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TR 3
TR 3
TR 3
TR 3
TR 3
TR 3
TR 3
TR 3
TR 3
TR 3
TR 3
TE 3
TE 3
TE 3
TE 3
TE 3
TE 3
TE 3
TE 3
TE 3
TE 3
TE 3
TE 3
TE 3
TR 4
TR 4
TR 4
TR 4
TR 4
TR 4
TR 4
TR 4
TR 4
5
Phenylacetylene
Cumene
n-Propylbenzene
-Methylstyrene
-cis-Methylstyrene
-trans-Methylstyrene
o-Xylene
m-xylene
p-Xylene
1-Methyl-2-ethylbenzene
1-Methyl-3-ethylbenzene
1-Methyl-4-ethylbenzene
1,2,4-Trimethylbenzene
1,2,3-Trimethylbenzene
Mesitylene
Indane
Glycerol
Ethyl vinyl ether
Methanol
Ethanol
1-Propanol
2-Propanol
Isobutanol
1-Butanol
2-Butanol
tert-Butanol
1-Pentanol
2-Pentanol
2-Methyl-2-butanol
1-Hexanol
1-Octanol
Cyclopentanol
Cyclohexanol
Ethylene glycol
Dimethyl ether
Methyl ethyl ether
Diethyl ether
Methyl propyl ether
Methyl isopropyl ether
Methyl tert-butyl ether
1-Ethoxypropane
Dipropyl ether
Diisopropyl ether
Dibutyl ether
Di-tert-butyl ether
Oxetane
3,3-Dimethyl oxetane
Tetrahydrofuran
Tetrahydropyran
Dimethoxymethane
1,1-Dimethoxyethane
1,2-Diethyoxyethane
c
c
c
c
c
c
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
a
b
b
b
b
b
a
a
b
b
b
a
a
a
a
a
b
b
a
76.49
75.88
4.71
-0.03
2.35
2.34
33.13
27.87
31.51
29.44
30.59
28.52
8.03
4.14
6.86
2.96
6.79
2.89
2.09
-0.09
1.10
-1.07
1.05
-1.12
0.40
-3.94
1.25
-3.08
-0.65
-4.99
11.51
14.98
-162.06 -138.12
-31.33 -28.41
-57.03 -49.17
-62.66 -55.88
-69.53 -61.02
-68.03 -65.20
-75.38 -69.86
-76.32 -66.08
-74.62 -70.06
-71.60 -74.75
-83.17 -71.20
-81.40 -75.11
-77.03 -78.45
-90.01 -76.31
-103.71 -86.55
-73.03 -61.09
-82.42 -68.85
-107.50 -90.16
-53.17 -46.49
-58.78 -52.91
-64.36 -59.29
-65.62 -58.02
-62.23 -60.31
-64.82 -68.88
-71.19 -64.39
-78.03 -69.50
-72.08 -74.91
-91.61 -79.62
-71.42 -86.21
-25.55 -16.17
-36.60 -35.30
-58.40 -47.68
-67.03 -54.68
-95.44 -78.39
-103.04 -93.26
-110.63 -96.71
74.66
76.97
4.76
0.47
5.27
2.69
31.19
28.37
31.16
29.95
29.36
28.15
6.20
4.37
4.81
2.97
4.74
2.90
0.84
-0.63
0.15
-1.24
0.14
-1.25
-3.70
-3.90
-2.03
-2.23
-4.46
-4.66
11.25
14.17
-143.59 -136.82
-28.30 -30.79
-51.88 -49.52
-56.85 -56.48
-62.20 -61.36
-63.95 -65.74
-69.36 -69.78
-67.57 -66.28
-69.14 -70.47
-71.28 -74.97
-73.00 -71.25
-74.82 -75.70
-75.64 -78.88
-78.41 -76.20
-89.25 -86.12
-64.42 -60.98
-71.18 -68.97
-95.22 -90.56
-48.31 -45.83
-52.93 -52.49
-57.44 -59.04
-58.24 -57.34
-58.48 -60.20
-64.15 -67.78
-62.75 -63.89
-68.06 -68.74
-68.92 -74.85
-78.82 -78.58
-76.69 -86.43
-26.71 -17.08
-41.15 -33.93
-51.29 -48.58
-57.41 -55.92
-87.43 -80.03
-94.71 -93.26
-96.16 -95.45
6
73.90
74.96
78.22
8.17
-1.45
0.94
6.54
4.84
1.87
30.60
23.28
27.00
28.16
26.28
29.00
27.66
25.78
28.00
8.92
6.28
4.56
5.93
3.29
4.14
5.75
3.11
4.31
4.56
1.02
0.39
1.15
-2.40
-0.43
0.96
-2.59
-0.76
1.08
-4.31
-3.31
4.67
-0.72
-2.26
-1.62
-7.01
-3.81
6.49
15.38
14.42
-153.82 -140.41 -139.30
-32.81 -30.19 -33.63
-57.35 -45.90 -48.07
-62.99 -54.29 -56.24
-67.72 -59.91 -61.17
-65.41 -64.08 -65.12
-68.72 -69.73 -67.84
-72.44 -65.52 -65.79
-69.42 -68.98 -69.98
-64.27 -74.88 -74.72
-77.14 -71.12 -70.66
-74.01 -74.46 -75.18
-66.49 -77.99 -79.07
-81.85 -76.72 -75.65
-91.27 -87.92 -85.30
-71.62 -59.64 -57.97
-74.96 -69.17 -68.38
-106.10 -91.36 -92.62
-51.22 -44.91 -43.99
-56.62 -51.55 -51.72
-61.99 -58.15 -60.26
-61.34 -57.16 -56.82
-58.16 -60.46 -60.24
-54.56 -68.80 -67.69
-66.71 -63.76 -65.07
-71.43 -69.37 -69.85
-64.78 -75.68 -76.20
-80.85 -80.59 -79.82
-51.63 -86.41 -86.51
-37.16 -16.21 -19.25
-44.19 -46.34 -35.43
-59.28 -43.00 -44.02
-62.03 -51.95 -53.39
-89.94 -82.68 -83.27
-91.20 -93.26 -93.26
-104.05 -99.04 -97.56
TR 4
TR 4
TR 4
TR 4
TR 4
TR 4
TR 4
TR 4
TR 4
TR 4
TR 4
TR 4
TR 4
TR 4
TR 4
TR 4
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
1,3-Dioxolan
1,3-Dioxane
1,4-Dioxane
1,3-Dioxacycloheptane
2,2-Dimethoxypropane
Water
1-Heptanol
1-Nonanol
3-Pentanol
3-Methyl-1-butanol
3-Methyl-2-butanol
2-Ethyl-1-hexanol
1,2-Propanediol
1,3-Butanediol
2,3-Butanediol
L-Erythritol
Allyl alcohol
neo-Pentyl Alcohol
cis-2-Methylcyclohexanol
trans-2-Methylcyclohexanol
cis-3-Methylcyclohexanol
trans-3-Methylcyclohexanol
cis-4-Methylcyclohexanol
trans-4-Methylcyclohexanol
Diethylene glycol
Di-sec-butyl ether
Isopropyl tert-Butyl ether
2,2-Diethoxypropane
Divinyl ether
Ethylene oxide
Propylene oxide
2-Methyl-1,3-dioxan
4-Methyl-1,3-dioxan
cis-2,4-Dimethyl-1,3-dioxan
4,5-Dimethyl-1,3-dioxan
5,5-Dimethyl-1,3-dioxan
2-cis-4-trans-6-Trimethyl1,3-dioxan
2-Methoxytetrahydropyran
-Trioxan
Pentamethylene formal
3-Oxabicyclo[3.2.2]nonane
Acetaldehyde
Propanal
Butanal
Pentanal
Hexanal
2-Methylpropanal
2-Ethylhexanal
Acetone
2-Butanone
2-Pentanone
a
b
b
a
a
c
b
b
b
b
b
b
b
b
b
b
b
c
a
a
a
a
a
a
a
b
c
a
b
b
b
b
b
b
b
b
b
-93.73
-101.88
-94.97
-106.67
-99.56
-59.24
-96.86
-110.55
-80.67
-82.22
-78.44
-101.10
-115.06
-120.81
-117.07
-210.30
-37.34
-78.75
-85.48
-87.13
-87.54
-86.31
-86.29
-87.58
-156.55
-82.78
-73.52
-109.81
2.15
-8.96
-15.70
-104.60
-105.88
-108.56
-110.73
-109.90
-112.25
-74.06
-82.62
-76.92
-85.96
-102.68
-50.20
-81.43
-91.66
-74.38
-74.97
-76.87
-88.66
-101.67
-107.75
-107.63
-179.75
-30.98
-78.32
-74.90
-76.55
-76.96
-75.73
-75.70
-77.00
-130.37
-82.15
-82.33
-114.53
2.92
-11.03
-21.73
-92.61
-90.57
-100.52
-98.41
-98.71
-108.15
-82.32
-87.78
-83.12
-90.99
-99.15
-53.43
-83.83
-94.68
-73.51
-74.60
-74.01
-91.11
-103.62
-108.67
-107.79
-187.84
-31.25
-75.49
-74.96
-77.01
-76.99
-75.95
-75.93
-77.02
-136.86
-76.69
-74.25
-107.98
0.79
-8.13
-16.58
-92.25
-92.91
-97.28
-98.41
-99.13
-102.88
a
a
a
u
b
b
b
c
c
b
b
b
b
b
-113.20
-143.02
-111.28
-70.17
-41.56
-47.66
-54.60
-61.41
-68.26
-51.80
-77.83
-49.19
-55.15
-62.09
-96.94
-111.56
-89.10
-55.96
-38.51
-44.17
-49.38
-54.46
-59.58
-50.27
-69.38
-51.35
-56.87
-62.08
-97.98 -95.47
-122.42 -107.99
-94.43 -87.90
-57.06 -55.11
-44.20 -39.46
-48.58 -44.85
-54.07 -49.88
-59.45 -54.80
-64.88 -59.77
-53.99 -50.11
-74.13 -68.42
-53.32 -52.65
-57.44 -57.79
-62.93 -62.82
7
-73.73
-82.29
-78.82
-84.97
-102.68
-51.20
-81.16
-91.09
-74.39
-74.56
-76.59
-89.69
-101.13
-107.60
-107.46
-178.96
-31.28
-77.08
-74.00
-76.05
-76.03
-74.98
-74.97
-76.05
-129.90
-81.70
-82.09
-115.57
-2.53
-11.74
-22.36
-92.71
-89.58
-99.90
-96.34
-96.06
-107.67
-92.98
-94.26
-89.21
-94.96
-86.33
-60.94
-86.56
-95.98
-73.46
-72.42
-68.04
-83.03
-109.26
-111.91
-108.54
-195.23
-37.57
-65.57
-74.26
-75.09
-76.30
-76.04
-76.17
-76.41
-147.49
-71.73
-60.38
-96.25
-3.45
-15.53
-23.03
-97.94
-97.01
-100.65
-97.87
-93.59
-102.11
-72.39
-81.43
-73.70
-84.53
-102.68
-44.34
-82.32
-93.53
-73.91
-74.32
-76.41
-87.61
-101.89
-107.01
-108.55
-183.16
-30.99
-80.85
-77.29
-78.11
-79.32
-79.07
-79.19
-79.43
-131.58
-84.43
-83.23
-115.06
-2.07
-7.36
-22.23
-94.43
-91.55
-104.51
-101.23
-103.85
-113.35
-71.22
-83.71
-75.51
-82.83
-102.68
-57.80
-79.09
-91.12
-75.21
-72.02
-75.35
-87.31
-104.63
-107.51
-115.27
-185.28
-29.55
-78.65
-78.16
-84.26
-83.86
-78.66
-83.06
-87.76
-136.52
-86.26
-85.60
-121.09
-3.27
-12.58
-22.63
-95.37
-90.46
-102.26
-98.16
-100.67
-106.76
TR 5
TR 5
TR 5
TR 5
TR 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
-103.01 -100.05
-131.10 -115.05
-97.07 -89.05
-57.92 -56.19
-42.28 -38.20
-47.53 -43.71
-52.18 -49.25
-56.89 -54.86
-61.59 -60.46
-50.30 -52.78
-65.26 -71.31
-49.40 -50.66
-54.04 -55.56
-58.61 -61.02
-95.50
-113.27
-80.50
-53.20
-39.73
-45.45
-48.94
-54.45
-59.37
-52.25
-71.60
-51.90
-57.02
-61.92
TE 5
TE 5
TE 5
TE 5
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
3-Pentanone
2-Hexanone
3-Hexanone
4-Heptanone
5-Nonanone
6-Undecanone
3-Methyl-2-butanone
3,3-Dimethyl-2-butanone
3-Methyl-2-pentanone
4-Methyl-2-pentanone
4,4-Dimethyl-2-pentanone
2-Methyl-3-pentanone
2,2-Dimethyl-3-pentaone
2,4-Dimethyl-3-pentanone
3,3,4-Trimethyl-2pentanone
3,3,4,4-Tetramethyl-2pentanone
Di-tert-butyl ketone
tert-Butyl neopentyl ketone
Dineopentyl ketone
Cyclopentanone
Cyclohexanone
Cycloheptanone
Cyclooctanone
Norbornan-2-one
Norbornan-7-one
Bicyclo[3.2.1]octan-2-one
Bicyclo[3.2.1]octan-3-one
Bicyclo[3.2.1]octan-8-one
Bicyclo[3.3.1]nonane-3-one
Bicyclo[3.3.1]nonane-9-one
Adamantanone
Diadamantanone
Camphor
Formic acid
Acetic acid
Methyl formate
Methyl acetate
Propionic acid
n-Butyric acid
n-Valeric acid
Isovaleric acid
Pivalic acid
Hexanoic acid
Heptanoic acid
Octanoic acid
2-Ethylhexanoic acid
Ethyl acetate
Isopropyl acrylate
n-Butyl acetate
Methyl valerate
b
b
b
v
w
w
w
v
v
v
v
x
x
x
v
-61.10
-68.90
-68.04
-74.98
-88.59
-102.30
-59.37
-61.25
-65.45
-66.45
-68.14
-65.33
-67.07
-69.30
-69.12
-62.38
-67.16
-67.59
-72.80
-82.95
-93.20
-63.05
-70.33
-67.40
-69.42
-76.20
-68.58
-75.71
-74.51
-79.45
-61.52
-68.31
-67.01
-72.50
-83.25
-94.11
-62.41
-66.73
-67.28
-67.93
-71.59
-66.50
-70.70
-71.37
-73.83
-62.88
-67.73
-67.90
-72.93
-82.76
-92.70
-62.61
-70.63
-67.02
-69.07
-73.89
-67.71
-75.62
-72.43
-78.53
-58.61
-63.32
-63.16
-67.71
-77.11
-86.51
-56.59
-50.53
-59.87
-59.57
-53.72
-61.12
-54.49
-63.00
-48.26
-60.38
-66.62
-65.83
-71.27
-82.48
-93.66
-64.40
-70.44
-68.57
-70.79
-79.22
-69.19
-74.65
-77.36
-77.88
-61.65
-66.87
-66.51
-71.30
-82.44
-92.59
-62.76
-69.47
-67.90
-69.60
-76.60
-68.38
-75.00
-74.40
-78.50
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
v
-69.45
-84.87
-76.88
-82.74
-37.40
-81.30
-83.10
TR 6
x
x
y
b
b
a
a
z
z
aa
aa
aa
aa
aa
aa
aa
aa
b
b
a
a
a
a
a
a
a
a
a
a
a
b
bb
a
a
-68.68
-79.83
-86.89
-55.33
-63.33
-65.50
-71.12
-39.01
-36.46
-58.13
-59.09
-56.37
-70.92
-67.39
-67.32
-72.81
-47.74
-97.38
-102.99
-91.05
-96.41
-109.04
-115.95
-122.75
-114.58
-110.55
-129.60
-136.44
-137.49
-133.01
-102.21
-89.38
-115.77
-116.15
-84.67
-94.81
-100.86
-51.23
-57.33
-58.04
-62.20
-33.95
-30.37
-51.16
-53.14
-48.38
-63.07
-57.49
-58.48
-63.19
-56.14
-93.26
-104.08
-88.87
-99.45
-109.69
-114.87
-119.95
-116.49
-118.55
-125.07
-130.18
-129.50
-128.71
-106.05
-92.93
-116.15
-115.28
-78.71
-85.78
-89.55
-54.97
-60.15
-60.04
-64.26
-43.07
-40.71
-56.35
-57.42
-54.70
-64.93
-63.16
-62.99
-66.78
-57.01
-94.41
-102.00
-87.03
-94.10
-106.32
-111.79
-117.16
-114.19
-114.34
-122.58
-127.99
-130.79
-129.47
-98.90
-82.79
-109.51
-109.19
-87.19
-92.65
-94.82
-51.96
-58.41
-57.83
-61.49
-36.92
-33.15
-51.47
-53.93
-48.42
-62.73
-58.16
-58.57
-62.48
-56.97
-92.05
-103.71
-88.09
-99.22
-109.04
-114.05
-118.96
-117.70
-120.62
-123.92
-128.87
-131.22
-130.20
-106.06
-92.55
-115.76
-114.40
-43.49
-53.43
-57.64
-57.02
-60.11
-59.43
-61.24
-0.49
-37.56
-51.94
-51.90
-52.48
-59.55
-59.96
-53.51
-50.27
-33.72
-92.58
-101.11
-85.52
-93.65
-105.65
-110.25
-114.96
-106.97
-98.98
-119.65
-124.36
-124.71
-118.45
-98.94
-83.25
-108.38
-107.45
-82.06
-97.58
-107.39
-47.87
-55.64
-57.37
-61.58
-29.29
-27.06
-48.63
-51.11
-46.65
-63.44
-58.81
-55.90
-64.56
-60.92
-89.45
-103.32
-85.30
-98.76
-108.11
-113.61
-119.21
-119.14
-119.84
-124.80
-130.41
-131.65
-130.79
-105.28
-95.85
-116.52
-114.60
-82.65
-94.14
-100.67
-46.03
-54.04
-59.15
-64.91
-40.77
-32.00
-51.80
-52.90
-46.20
-63.80
-57.30
-55.10
-56.63
-63.90
-90.57
-103.26
-84.96
-98.77
-108.37
-113.73
-117.14
-123.02
-117.43
-122.54
-127.74
-132.81
-133.73
-106.34
-89.70
-116.06
-112.70
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
8
Methyl caproate
Methyl heptanoate
Ethyl propionate
Ethyl pentanoate
n-Propyl pentanoate
n-Butyl pentanoate
Methyl pivalate
Ethyl pivalate
Methyl isovalerate
Ethyl isovalerate
Methyl -methylbutrate
Ethyl -methylbutyrate
sec-Butyl butyrate
sec-Butyl pentanoate
Isopropyl pentanoate
Isobutyl pentanoate
Propiolactone
Butyrolactione
Valerolactone
Caprolactone
Hepanlactone
Tropone
Benzaldehyde
Acetophenone
Ethyl phenyl ketone
Formaldeyde
Heptanal
Octanal
2-Butenal
Glyoxal
Acetic Anhydride
Isopropyl tert-butyl ketone
Diacetyl
Acetylacetone
p-Benzoquinone
Tropolone
Oxalic acid
Maleic acid
Succinic acid
Acrylic acid
Benzoic acid
Vinyl acetate
Methyl crotonate
Ethyl crotonate
Ethyl pent-4-ynotate
Ethyl pent-3-ynoate
Ethyl pent-2-ynoate
Ethyl -vinylacrylate
Ethyl 4-pentenoate
Ethyl cis-3-pentenoate
Ethyl trans-3-pentenoate
Ethyl cis-2-pentenoate
a
a
a
a
a
a
a
a
a
a
a
a
a
a
a
a
a
cc
cc
dd
dd
a
a
a
a
a
c
c
b
a
b
b
b
b
b
a
a
a
a
c
a
a
a
a
a
a
a
b
a
a
a
a
-123.00
-129.84
-108.22
-121.93
-128.70
-135.50
-108.70
-114.47
-113.83
-119.62
-112.69
-118.53
-125.30
-132.11
-125.92
-133.14
-54.19
-91.39
-98.26
-101.11
-107.03
13.87
-8.07
-9.73
-20.80
-31.49
-75.10
-81.95
-26.94
-58.71
-131.15
-70.88
-74.12
-81.55
-25.07
-32.87
-169.70
-152.14
-193.25
-71.36
-65.13
-67.78
-80.57
-86.34
-52.95
-55.62
-50.29
-62.64
-90.52
-92.86
-93.36
-89.38
-120.41
-125.52
-111.62
-121.88
-126.91
-131.98
-118.65
-125.22
-117.68
-124.28
-115.52
-122.16
-129.20
-134.27
-129.81
-134.34
-55.02
-91.15
-96.11
-97.50
-101.97
12.12
-8.23
-18.66
-25.74
-23.22
-64.69
-69.81
-24.96
-54.92
-143.90
-81.48
-80.75
-84.99
-31.19
-28.94
-174.21
-156.43
-192.83
-75.63
-69.44
-73.77
-84.69
-91.25
-51.76
-54.51
-49.47
-69.40
-92.61
-94.58
-95.09
-92.57
-114.61
-120.01
-103.13
-113.96
-119.19
-124.58
-107.38
-112.17
-109.04
-113.84
-108.06
-112.96
-118.66
-124.03
-119.35
-124.21
-62.24
-91.46
-95.92
-96.58
-101.89
14.35
-10.64
-18.00
-21.87
-34.08
-70.29
-75.71
-28.72
-64.31
-134.94
-76.55
-81.39
-87.64
-31.54
-30.97
-174.53
-157.76
-190.70
-73.01
-65.48
-68.48
-78.19
-82.94
-49.01
-53.13
-49.92
-58.07
-83.43
-87.92
-88.05
-85.58
9
-119.36
-124.31
-111.30
-121.22
-125.99
-130.92
-117.07
-123.90
-115.96
-122.80
-113.59
-120.53
-128.08
-132.99
-128.77
-132.25
-59.65
-95.72
-101.47
-101.60
-106.39
11.93
-8.68
-20.10
-24.98
-25.27
-64.72
-69.68
-24.88
-57.39
-147.66
-81.32
-82.61
-86.75
-31.78
-30.43
-180.50
-163.16
-194.11
-78.24
-69.97
-76.50
-84.21
-91.02
-50.92
-54.66
-51.38
-68.96
-91.54
-93.87
-94.00
-93.18
-112.15
-116.85
-103.43
-112.72
-117.46
-122.17
-96.18
-101.41
-103.86
-108.90
-103.88
-109.16
-112.72
-117.63
-114.19
-118.34
-68.86
-93.92
-96.05
-94.34
-96.20
7.54
-9.93
-17.00
-22.09
-32.88
-66.30
-71.01
-28.28
-61.39
-131.50
-56.45
-75.55
-80.52
-32.85
-38.57
-170.54
-157.57
-186.65
-72.22
-67.68
-69.00
-78.44
-83.70
-46.95
-58.14
-56.10
-59.88
-83.38
-87.58
-88.75
-88.44
-120.20
-125.80
-110.03
-121.11
-126.74
-132.34
-119.94
-126.41
-118.94
-125.21
-116.44
-122.95
-128.48
-134.29
-129.95
-136.44
-57.46
-88.71
-95.51
-96.21
-100.48
13.58
-10.79
-23.19
-28.54
-23.47
-66.06
-71.66
-27.00
-59.18
-148.03
-82.91
-84.02
-86.90
-51.73
-30.95
-180.91
-171.36
-195.82
-78.89
-74.82
-76.58
-86.34
-92.83
-53.48
-57.08
-56.55
-73.48
-92.99
-94.63
-95.80
-98.46
-118.01
-123.54
-111.12
-121.16
-127.53
-133.89
-118.15
-128.10
-119.00
-125.96
-117.70
-124.86
-130.33
-136.99
-130.23
-135.89
-67.61
-87.60
-90.73
-94.70
-98.30
10.50
-8.78
-20.71
-25.98
-25.95
-63.10
-69.23
-24.03
-50.66
-137.06
-80.84
-78.20
-90.47
-29.33
-37.09
-172.98
-162.38
-196.69
-80.36
-70.67
-75.27
-81.72
-89.78
-55.73
-56.83
-59.83
-69.20
-92.15
-92.65
-93.25
-94.35
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
Ethyl trans-2-pentenoate
n-Propyl crotonate
Isopropyl crotonate
Ethylene carbonate
4-Hydroxy-3-pentene-2-one
Fumeric acid
3,3-Dimethyl-2-pentanone
Maleic anhydride
Hydrogen peroxide
Dimethyl peroxide
Diethyl peroxide
tert-Butyl hydroperoxide
Di-tert-butyl peroxide
Methyl hydroperoxide
Ethyl hydroperoxide
Isopropyl hydroperoxide
Phenol
p-Cresol
Hydroquinone
Furfuryl alcohol
Anisole
Furan
Furfural
Furoic acid
o-Cresol
m-Cresol
2,3-Xylenol
2,4-Xylenol
2,5-Xylenol
2,6-Xylenol
3,4-Xylenol
3,5-Xylenol
eq-Cyclohexyl
hydroperoxide
1-Methyl cyclohexyl
hydroperoxide
1-Hydroperoxylhexane
2-Hydroperoxylhexane
3-Hydroperoxylhexane
Ammonia
Methylamine
Ethylamine
n-Propylamine
n-Butylamine
Dimethylamine
Trimethylamine
Isopropylamine
sec-Butylamine
tert-Butylamine
Diethylamine
Triethylamine
Acetonitrile
a
a
a
a
ee
a
vv
a
ff
a
a
a
a
gg
a
gg
b
b
b
b
b
b
a
a
b
b
b
b
b
b
b
b
ff
-92.70 -95.89
-93.10 -96.29
-87.67 -96.54
-127.55 -129.11
-84.91 -82.46
-160.97 -165.26
-66.27 -73.61
-76.35 -90.20
-35.23 -37.98
-26.96 -31.80
-38.38 -44.83
-44.37 -59.04
-49.17 -75.48
-30.52 -34.45
-37.95 -42.69
-41.87 -50.56
-22.24 -22.59
-29.79 -30.56
-65.65 -63.39
-49.19 -49.49
-15.84 -17.09
2.96
-5.42
-32.66 -43.46
-80.11
-89.84
-29.01 -29.78
-29.83 -30.60
-35.65 -36.84
-36.96 -38.15
-37.00 -38.21
-36.10 -37.30
-36.74 -37.94
-37.34 -38.53
-53.02 -54.08
-87.85 -95.45
-88.20 -95.80
-86.79 -97.01
-125.03 -134.70
-88.91 -86.17
-162.48 -167.88
-70.71 -74.15
-90.08 -103.55
-40.78 -40.15
-34.10 -33.28
-39.97 -43.23
-51.48 -56.84
-61.75 -73.15
-37.14 -36.39
-42.78 -44.07
-46.28 -49.73
-21.66 -23.06
-30.91 -30.65
-65.97 -63.72
-51.78 -48.87
-14.54 -15.87
-4.03
-5.18
-44.92 -43.13
-90.44 -91.02
-29.62 -29.37
-30.99 -30.74
-39.19 -37.28
-39.51 -37.60
-39.63 -37.73
-38.07 -36.17
-39.43 -37.53
-40.29 -38.39
-53.55 -52.99
-88.92 -98.95 -94.25
-88.43 -98.46 -94.45
-85.55 -102.06 -98.25
-128.44 -125.59 -121.50
-83.92 -86.38 -92.10
-161.57 -175.37 -161.51
-51.32 -72.13 -72.60
-88.47 -92.89 -95.19
-38.24 -33.38 -32.53
-28.30 -32.21 -30.05
-38.92 -45.30 -46.08
-38.69 -59.52 -58.77
-38.31 -83.31 -83.44
-33.30 -33.58 -31.31
-38.37 -39.89 -47.55
-40.77 -49.66 -47.11
-26.67 -20.68 -23.04
-34.55 -31.30 -29.96
-73.93 -64.87 -63.38
-62.68 -49.78 -50.62
-17.66 -15.31 -17.27
-8.61
2.56
-8.30
-48.42 -46.36 -36.08
-95.72 -94.61 -93.20
-33.20 -29.95 -30.73
-34.17 -30.92 -31.62
-35.94 -35.42 -37.57
-40.18 -39.66 -38.93
-40.01 -39.49 -38.63
-38.48 -37.97 -38.66
-39.47 -38.95 -37.42
-41.55 -41.04 -38.61
-50.30 -54.73 -55.00
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TR 7
TR 7
TR 7
TR 7
TR 7
TR 7
TR 7
TR 7
TR 7
TR 7
TR 7
TR 7
TR 7
TR 7
TR 7
TR 7
TE 7
TE 7
TE 7
TE 7
TE 7
TE 7
TE 7
TE 7
TE 7
ff
-57.37
-61.30
-57.26
-58.61
-45.77
-62.14
-63.00
TE 7
ff
ff
ff
hh
b
b
b
a
b
a
a
a
a
a
a
ii
-64.40
-60.84
-61.68
-7.28
-7.37
-13.50
-20.35
-27.03
-5.63
-1.71
-17.48
-25.53
-21.33
-17.92
-16.16
19.28
-62.22
-64.33
-65.18
-10.98
-5.45
-12.79
-17.92
-22.86
-2.35
-3.88
-19.59
-25.91
-28.91
-16.53
-21.17
17.70
-61.80
-60.76
-62.58
-3.07
-5.18
-11.14
-16.50
-21.83
-7.89
-10.87
-17.32
-23.17
-25.21
-19.57
-26.53
23.29
-61.24
-62.83
-64.66
-10.98
-5.59
-12.48
-17.38
-22.25
-2.94
-3.67
-19.78
-25.16
-28.91
-16.60
-22.30
16.93
-57.46
-53.43
-52.54
-6.37
-7.55
-13.60
-18.31
-23.02
-6.64
-2.78
-16.37
-20.35
-15.46
-17.82
-14.70
19.23
-62.55
-64.99
-64.11
-10.98
-2.34
-10.92
-16.53
-22.13
-3.83
-6.38
-19.24
-24.11
-28.91
-17.05
-21.37
21.08
-62.00
-64.00
-63.00
-10.98
-5.50
-11.35
-16.77
-22.71
-4.43
-5.67
-20.02
-25.36
-28.91
-17.33
-22.06
17.70
TE 7
TE 7
TE 7
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
10
Propionitrile
n-Propyl cyanide
Isopropyl cyanide
1,2-Dimethylhydrazine
1,1-Dimethylhydrazine
Tetramethyltetrazene
Methyl azide
Azoisopropane
Aziridine
Pryrrolidine
Piperidine
Cyclopentyl azide
Cyclobutylamine
Cyclopentyamine
Cyclohexylamine
Isobutylamine
Quinuclidine
2-Methylpiperidine
Pyrrole
Pyridine
Isoquinoline
Quinoxaline
Pyridazine
Pyrazole
trans-Diazene
N-Methylmethanimine
Guanidine
N-Benzylideneaniline
Tetrazole
Diisopropylamine
Hydrocyanic acid
Cyanogen
Malononitrile
Acrylonitrile
trans-2-Butenedinitrile
Tricyanoethylene
Dicyanacetylene
Hydrazine
Methylhydrazine
2,3-Diazabutadiene
Methyleneimine
Cyclohexyl azide
Diazirine
Dipropyldiazene
Pyrimidine
Pyrazine
2-Methylpyridine
3-Methylpyridine
4-Methylpyridine
2,3-Dimethylpyridine
2,4-Dimethylpyridine
2,5-Dimethylpyridine
a
a
a
a
a
a
f
a
a
a
a
f
a
a
a
a
a
a
a
a
jj
kk
a
ll
f
a
f
a
a
a
mm
a
nn
a
b
b
mm
mm
b
f
oo
f
pp
a
a
a
a
a
a
b
b
b
13.02
12.90
6.14
7.74
8.47
5.36
24.02
21.39
23.97
14.27
88.59
67.89
77.64
66.43
14.76
9.23
33.13
27.37
-10.43
-3.39
-19.03 -10.37
59.23
53.37
0.23
5.88
-22.68 -15.68
-31.87 -23.24
-25.23 -25.79
-8.22
-4.29
-23.15 -17.30
39.88
25.88
32.05
31.66
50.2
46.6
65.57
64.56
55.33
56.46
65.56
37.85
31.55
32.12
17.36
9.53
18.69
15.75
74.10
61.84
109.65
84.98
-25.558 -29.81
31.01
27.77
67.93
66.22
54.27
54.02
44.96
42.69
76.01
75.71
113.33 111.81
119.79 122.58
13.68
8.07
17.33
13.08
58.16
33.05
18
10
49.75
45.52
86.83
78.34
6.33
9.90
43.92
46.10
44.23
46.41
25.65
24.84
24.11
23.27
24.16
23.35
20.61
19.38
17.82
16.58
17.68
16.44
18.55
13.13
13.40
16.46
15.11
62.28
70.56
6.06
31.61
-11.38
-16.51
56.38
-0.89
-17.79
-24.60
-21.74
-13.00
-22.61
27.11
30.37
47.2
56.17
56.00
48.83
37.75
14.56
13.29
69.26
86.25
-31.92
32.95
77.47
64.44
50.16
85.99
126.86
128.05
20.67
17.90
57.00
21
50.09
91.68
5.54
37.97
39.32
21.15
20.86
20.78
12.21
11.62
11.67
11
12.71
7.75
6.31
19.69
15.28
68.24
65.43
6.74
32.57
-4.10
-10.45
54.37
8.80
-15.01
-23.05
-23.88
-5.06
-17.66
25.88
31.43
47.4
62.47
60.09
39.67
34.27
11.21
11.46
64.46
83.16
-31.18
25.75
66.85
54.34
43.46
77.65
115.28
124.08
13.24
15.83
43.68
13
46.86
92.07
9.38
45.14
46.49
23.86
23.57
23.49
16.57
15.97
16.03
13.77
8.93
11.33
15.10
18.14
47.84
67.27
2.64
25.09
-15.84
-19.03
51.49
-6.44
-22.47
-25.72
-18.81
-3.56
-21.47
32.45
28.82
45.3
52.79
43.61
45.40
31.85
16.44
12.64
70.04
53.84
-20.37
35.32
66.59
55.61
43.85
74.74
110.48
111.40
14.21
14.47
46.19
19
47.91
72.42
1.70
34.97
37.76
19.85
20.48
20.86
15.14
11.99
11.44
13.20
7.47
1.95
22.76
20.26
64.22
65.75
9.05
30.20
-2.63
-12.01
54.05
6.00
-14.69
-24.14
-25.84
-0.22
-19.99
25.88
34.69
47.8
58.30
64.70
41.97
35.98
17.54
8.04
61.54
80.86
-30.69
30.46
64.52
51.14
42.05
70.71
98.76
116.99
25.15
23.01
48.92
13
44.28
96.66
17.41
43.80
46.58
22.99
23.62
23.99
15.54
12.40
11.85
12.31
8.12
5.57
21.99
20.06
64.70
67.00
8.55
30.24
-0.81
-11.27
52.80
9.84
-13.13
-25.06
-23.58
-1.01
-20.18
25.88
33.55
48.9
57.43
66.52
42.88
36.00
18.53
8.00
60.60
79.95
-34.41
32.30
73.30
63.64
43.16
81.30
124.39
127.50
22.79
22.60
58.00
16
36.90
63.85
12.27
46.83
46.86
23.70
25.42
24.80
16.32
15.27
15.88
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
2,6-Dimethylpyridine
3,4-Dimethylpyridine
3,5-Dimethylpyridine
Benzotriazole
Indole
Aniline
Phenyl cyanide
Phenylhydrazine
Quinoline
Acridine
Phenazine
3,4-Benzoquinoline
5,6-Benzoquinoline
7,8-Benzoquinoline
Carbazole
Benzimidazole
Indazole
Imidazole
Formamide
Dimethylformamide
Pentanamide
Hexanamide
Urea
Oxamide
n-Propylcarbamate
Caprolactam
Nitromethane
Nitroethane
1-Nitropropane
2-Nitropropane
1-Nitrobutane
2-Nitrobutane
Nitric acid
Methyl nitrate
Ethyl nitrate
n-Propylnitrate
Isopropylnitrate
5-Methylisoxazole
3-Methylisoxazole
3,5-Dimethylisoxazole
3,4,5-Trimethylisoxazole
n-Butyl acetamide
Glycine
L-Alanine
L-Valine
L-Leucine
a.
b
b
b
qq
a
a
a
a
jj
rr
ss
rr
tt
rr
uu
ll
ll
ll
vv
b
a
a
a
a
a
a
b
b
b
b
b
b
mm
b
b
b
b
b
b
b
b
b
b
ww
b
b
19.48
18.24
17.24
16.00
16.17
14.94
104.20
74.82
55.16
37.97
20.50
17.82
53.38
49.87
46.74
37.89
52.19
48.61
77.17
70.40
92.97
88.76
68.03
61.25
69.17
62.40
68.28
61.50
67.76
47.37
67.09
52.46
82.30
51.40
50.84
39.41
-44.76 -46.68
-35.7
-41.7
-70.17 -73.41
-77.03 -78.54
-44.95 -57.07
-81.96 -98.56
-103.75 -110.84
-60.56 -59.57
-9.93 -17.43
-16.77 -25.21
-23.60 -30.32
-21.63 -32.89
-30.41 -35.39
-28.16 -37.69
-37.46 -34.42
-31.32 -29.19
-37.27 -35.93
-44.02 -40.95
-42.13 -44.75
35.4
6.2
35.0
5.8
27.4
-2.2
19.5
-10.5
-66.99 -70.26
-98.13 -98.08
-100.59 -102.51
-110.86 -114.03
-117.33 -118.77
12.06
16.42
12.52
16.88
11.35
15.71
85.60
78.60
42.65
40.55
22.96
18.22
58.49
50.82
47.65
42.82
47.55
47.73
69.40
68.72
78.91
84.34
61.13
60.44
62.10
61.41
62.60
61.91
53.93
50.95
47.75
51.76
65.26
55.23
31.31
36.19
-41.82 -44.44
-44.6
-39.6
-65.90 -72.68
-71.33 -77.65
-47.00 -61.03
-80.90 -96.82
-99.80 -113.85
-58.62 -58.85
-15.94 -19.00
-21.40 -25.45
-26.77 -30.37
-27.10 -32.28
-32.14 -35.28
-31.82 -36.54
-38.01 -35.44
-32.42 -29.78
-36.38 -35.78
-41.62 -40.56
-42.10 -43.67
26.1
5.7
25.7
5.3
16.7
-2.0
7.4
-9.7
-68.18 -69.57
-93.82 -96.30
-98.22 -100.55
-107.67 -110.80
-113.82 -116.49
10.97
15.35
12.24
64.02
44.22
21.72
51.98
45.27
44.75
64.38
71.81
60.68
74.82
60.00
78.92
45.89
58.09
33.27
-39.38
-37.2
-60.88
-65.58
-44.85
-77.03
-99.05
-55.38
3.32
-3.31
-8.12
-6.34
-12.83
-10.11
-17.54
-12.43
-17.90
-22.61
-19.71
8.2
7.5
-3.5
-13.2
-62.14
-95.23
-97.23
-99.09
-105.11
11.37
14.03
15.75
16.74
12.64
17.40
72.50
80.19
34.33
37.41
21.23
20.81
48.25
51.55
48.11
48.49
47.31
47.93
63.63
65.46
74.00
80.86
59.92
57.48
60.83
55.86
59.24
59.85
40.37
50.10
38.94
43.43
51.34
58.08
29.64
31.76
-41.24 -44.50
-47.8
-45.8
-70.11
-69.37
-75.70 -78.37
-57.97 -58.74
-97.36 -96.23
-112.22 -112.67
-59.99 -58.84
-16.98 -17.86
-24.63 -24.38
-30.33 -29.98
-33.20 -33.21
-35.93 -34.39
-37.86 -39.11
-31.25 -32.10
-29.78 -29.11
-36.48 -36.83
-42.08 -41.56
-45.66 -45.64
10.3
3.6
9.6
4.8
-4.1
-4.3
-16.5
-4.8
-74.54 -72.82
-98.37 -93.72
-106.66 -99.12
-118.23 -108.78
-125.15 -116.34
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TE 9
TE 9
TE 9
TE 9
Pedley, J. B.; Naylor, R. D.; Kirby, S. P. Thermochemical Data of Organic Compounds; 2 ed.; Chapman and
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Cox, J. D.; Pilcher, G. Thermochemistry of Organic and Organometallic Compounds; Academic Press Inc.:
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Stull, D. R.; Westrum, E. F. J.; Sinke, G. C. The Chemical Thermodynamics of Organic Compounds; John
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d.
Schleyer, P. v. R.; Williams, J. E.; Blanchard, K. R. J Am Chem Soc 1970, 92, 2377-2386.
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Verevkin, S. P.; Nolke, M.; Beckhaus, H. D.; Ruchardt, C. J Org Chem 1997, 62, 4683-4686.
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Lias, S. G.; Bartmess, J. E.; Liebman, J. F.; Holmes, J. L.; Levin, R. D.; Mallard, W. G. J Phys Chem Ref Data,
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Turner, R. B.; Goebel, P.; Mallon, B. J.; Doering, W. v. E.; Coburn, J. F. J.; Pomerantz, M. J Am Chem Soc
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Roth, W. R.; Adamczak, O.; Breuckmann, R.; Lennartz, H. W.; Boese, R. Chem Ber 1991, 124, 2499-2521.
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Good, W. D.; Moore, R. T.; Osborn, A. g.; Douslin, D. R. J Chem Thermodyn 1974, 6, 303-310.
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Kozina, M. P.; Timofeeva, L. P.; Skuratov, S. M.; Belikova, N. A.; Milvitskaya, E. M.; Plate, A. F. J Chem
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Wiberg, K. B.; Wendoloski, J. J. J Am Chem Soc 1982, 104, 5679-5686.
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Steele, W. V.; Chirico, R. D.; Nguyen, A.; Hossenlopp, I. A.; Smith, N. K. Am Inst Chem Eng Symp Ser
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Rogers, D. w.; Dagdagan, O. A.; Allinger, N. L. J Am Chem Soc 1979, 101, 671-676.
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Shaw, R. The Chemistry of the Carbon-Carbon Triple Bond; John Wiley & Sons: New York, 1978; Vol. 1.
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Lebedeva, N. D.; Ryadnenko, V. L.; Kiseleva, N. N.; Nazarova, L. F. Vses Konf Kalorim Rasshir Tezisy Dokl
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Wong, S. W. S.; Westrum, E. F. J Am Chem Soc 1971, 93, 5317.
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Dubois, J. E.; Herzog, H. J Chem Soc Chem Commun 1972, 16, 932.
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Steele, W. V. J Chem Thermodyn 1978, 10, 585-590.
aa.
Allinger, N. L.; Chen, K. S.; Rahman, M.; Pathiaseril, A. J Am Chem Soc 1991, 113, 4505-4517.
bb.
Steele, W. V.; Chirico, R. D.; Knipmeyer, S. E.; Nguyen, A.; Smith, N. K. J Chem Eng Data 1996, 41, 12851302.
cc.
Luisa, M.; Pilcher, G.; Yang, M. Y.; Brown, J. M.; Conn, A. D. J Chem Thermodyn 1990, 22, 885-891.
dd.
Wiberg, K. B.; Waldron, R. F. J Am Chem Soc 1991, 113, 7697-7705.
ee.
Melia, T. P.; Merrifield, R. J Appl Chem 1969, 19, 79-82.
ff.
Chen, K. S.; Allinger, N. L. J Comput Chem 1993, 14, 755-768.
gg.
Khursan, S. L.; Martem'yanov, V. S. Russ J Phys Chem (Engl Transl) 1991, 65, 321-325.
hh.
Cox, J. D.; Wagman, D. D.; Medvedev, V. A. CODATA Key Values for Thermodynamics; Hemisphere
Publishing Corp.: New York, 1984.
ii.
An, X. W.; Mansson, M. J Chem Thermodyn 1983, 15, 287-293.
jj.
Steele, W. V.; Archer, D. G.; Chirico, R. D.; Collier, W. B.; Hossenlopp, I. A.; Nguyen, A.; Smith, N. K.;
Gammon, B. E. J Chem Thermodyn 1988, 20, 1233-1264.
kk.
Riberiro da Silva, M. A. V.; Matos, M. A. R.; Morais, V. M. F. J Chem Soc, Faraday Trans 1995, 91, 19071910.
ll.
Jimenez, P.; Roux, M. V.; Turrion, C.; Gomis, F. J Chem Thermodyn 1987, 19, 985-992.
mm. Chase, M. W. J. J Phys Chem Ref Data Monograph 9 1998, 1-1951.
nn.
Beckhaus, H. D.; Dogan, B.; Pakusch, J.; Verevkin, S.; Ruchardt, C. Chem Ber 1990, 123, 2153-2159.
oo.
Peerboom, R. A. L.; Ingemann, S.; Nibbering, N. M. M.; Liebman, J. F. J Chem Soc, Perkin Trans 2 1990, 1,
1825-1828.
pp.
Laufer, A. H.; Okabe, H. J Phys Chem 1972, 76, 3504.
qq.
Jimenez, P.; Roux, M. V.; Turrion, C. J Chem Thermodyn 1989, 21, 759-764.
14
rr.
Steele, W. V.; Chirico, R. D.; Hossenlopp, I. A.; Nguyen, A.; Smith, N. K.; Gammon, B. E. J Chem Thermodyn
1989, 21, 81-107.
ss.
Sabbah, R.; Elwatik, L. Thermochim Acta 1991, 176, 163-171.
tt.
McEachern, D. M.; Iniguez, J. C.; Ornelas, H. C. J Chem Eng Data 1975, 20, 226-228.
uu.
Sabbah, R.; Antipine, I. Bull Soc Chim Fr 1987, 3, 392-400.
vv.
Bauder, A.; Gunthard, H. H. Helv Chim Acta 1958, 41, 670-673.
ww. Ngauv, S. N.; Sabbah, R.; Laffitte, M. Thermochim Acta 1977, 20, 371-380.
xx.
Population in the test (TE) or training (TR) sets for a given molecule used to determine the values of the
following equivalents sequentially: (1) Alkanes, C-C, C-H, Me, Iso, Neo, R3, R4, R5, R6, TOR, (2) Alkenes,
C=C, =C-H, =C-C=, =CR2, =C=C, (3) Alkynes, C≡C, ≡C-H, (4) Aromatics, aC-aC, aC-H, # Sub, (5) Alcohols
and ethers, C-O, O-H, MeO, IsoO, NeoO, OCCO, OCO, OC1O, OC2O, (6) Carbonyl containing compounds,
C=O, sp2 C-O, acidO-H, H-C=O, MeO2, IsoO2, NeoO2, cC-C=O, (7) Peroxides and oxyaromatics, O-O, OaC, aO-aC, (8) Amines and nitriles, C-N, C=N, C≡N, N-N, N=N, N3, N-H, =N-H, aC-aN, aN-aN, aN-aN(H),
aN-H, N-Me, N-Iso, N-Neo, SecN, TerN, (9) Amides and nitro containing compounds, N(=O)2, aN-O, N-O,
(O)=C-N.
15
15
Heats of Formation for 583 Molecules Determined Through Application of the BGE Scheme
with AM1, PM3, and MNDO.
Methane
Ethane
n-Propane
n-Butane
n-Pentane
n-Hexane
n-Heptane
n-Octane
n-Nonane
n-Decane
2-Methylpropane
2-Butane
2,2-Dimethylpropane
Cyclopentane
Cyclohexane
Cycloheptane
Cyclooctane
Cyclononane
Cyclodecane
Cyclododecane
2,4-Dimethylpentane
3-Ethylpentane
2,2,3-Trimethylbutane
2,2-Dimethylbutane
2,3-Dimethylbutane
3,3-Dimethylpentane
2,2-Dimethylpentane
2,2,4,4-Tetramethylpentane
3,3-Diethylpentane
2-Methylhexane
3-Methylhexane
2,2-Dimethylhexane
2,3-Dimethylhexane
2-Methylheptane
3-Methylheptane
4-Methylheptane
2,2,3,3-Tetramethylbutane
2,2,3,3-Tetramethylpentane
3-Ethyl-3-methylpentane
Methylcyclopentane
Ethylcyclopentane
1,1-Dimethylcyclopentane
AM1
Ref. Standard BGE
a
-8.78 -17.89
a
-17.41 -18.87
a
-24.26 -24.26
a
-31.13 -29.39
a
-37.97 -34.51
a
-44.82 -39.63
a
-51.67 -44.74
a
-58.51 -49.86
a
-65.36 -54.98
b
-72.21 -60.10
a
-29.37 -32.35
a
-35.31 -36.55
a
-32.77 -40.84
b
-28.77 -19.66
b
-38.54 -27.79
b
-40.73 -28.53
b
-45.03 -31.37
b
-50.07 -34.95
a
-54.95 -38.37
a
-70.85 -51.36
b
-46.31 -48.82
b
-46.07 -43.87
c
-40.06 -49.39
b
-37.59 -43.95
c
-38.81 -43.07
b
-42.17 -46.78
b
-44.39 -49.00
b
-46.19 -58.87
a
-51.21 -52.36
b
-49.04 -46.84
b
-48.05 -45.84
b
-51.24 -54.12
b
-51.31 -52.10
b
-55.89 -51.96
b
-54.89 -50.95
b
-54.85 -50.92
a
-39.86 -54.28
b
-45.17 -57.85
b
-46.84 -49.72
b
-34.05 -27.93
b
-40.31 -32.46
b
-36.92 -35.88
Heats of Formation (kcal/mol)
PM3
MNDO
Standard BGE
Standard BGE
-13.01 -17.89
-11.95 -17.89
-18.14 -20.23
-19.72 -13.97
-23.62 -25.20
-24.93 -21.58
-29.06 -30.18
-29.70 -27.24
-34.48 -35.14
-34.41 -32.85
-39.90 -40.10
-39.12 -38.46
-45.32 -45.05
-43.83 -44.06
-50.74 -50.02
-48.54 -49.66
-56.16 -54.98
-53.25 -55.27
-61.58 -59.94
-57.96 -60.87
-29.53 -32.36
-26.77 -32.24
-34.40 -36.59
-29.92 -36.31
-35.83 -39.83
-24.60 -44.34
-23.89 -20.13
-30.37 -16.38
-31.02 -28.56
-34.75 -26.94
-30.85 -27.89
-33.60 -28.20
-34.13 -30.66
-34.62 -31.63
-39.82 -35.82
-34.13 -33.54
-44.42 -39.90
-34.91 -36.73
-27.02 -51.11
-43.27 -49.91
-45.71 -48.87
-34.47 -50.54
-43.42 -44.87
-35.19 -43.34
-43.76 -48.55
-22.05 -51.51
-39.60 -43.23
-25.98 -46.66
-39.23 -42.84
-27.71 -42.89
-42.82 -45.89
-26.88 -48.41
-45.35 -48.42
-30.34 -51.87
-52.41 -57.90
-19.58 -64.20
-50.65 -52.82
-27.92 -51.24
-45.00 -46.45
-39.25 -47.40
-44.14 -45.59
-37.48 -45.62
-50.76 -53.37
-35.00 -57.42
-49.43 -52.13
-34.64 -51.60
-50.42 -51.41
-43.95 -53.00
-49.40 -50.39
-42.16 -51.20
-49.57 -50.56
-41.97 -51.01
-47.26 -53.21
-12.57 -56.30
-52.08 -57.57
-12.26 -56.88
-47.45 -50.07
-27.68 -50.10
-29.93 -27.52
-32.84 -27.66
-34.89 -32.03
-36.59 -32.30
-35.86 -34.62
-29.98 -39.08
1
Equiv.
Exp. Fittingxx
-17.89 TR 1
-20.04 TR 1
-25.02 TR 1
-30.03 TR 1
-35.08 TR 1
-39.95 TR 1
-44.89 TR 1
-49.82 TR 1
-54.75 TR 1
-59.64 TR 1
-32.07 TR 1
-36.92 TR 1
-40.14 TR 1
-18.44 TR 1
-29.50 TR 1
-28.22 TR 1
-29.73 TR 1
-31.73 TR 1
-36.88 TR 1
-54.58 TR 1
-48.21 TR 1
-45.25 TR 1
-48.95 TR 1
-44.48 TR 1
-42.49 TR 1
-48.08 TR 1
-49.20 TR 1
-57.80 TR 1
-55.65 TR 1
-46.52 TR 1
-45.73 TR 1
-53.68 TR 1
-51.10 TR 1
-51.47 TR 1
-50.79 TR 1
-50.66 TR 1
-53.91 TR 1
-56.67 TR 1
-51.35 TR 1
-25.27 TR 1
-30.34 TR 1
-33.04 TR 1
Norbornane
cis-Bicyclo[3.3.0]octane
trans-Bicyclo[3.3.0]octane
Protoadamantane
eq-Methylcyclohexane
Cyclo[2.2.2]octane
Adamantane
cis-Bicyclo[4.4.0]decane
trans-Bicyclo[4.4.0]decane
Tri-tert-butylmethane
Cyclopropane
Cyclobutane
Methylcyclopropane
2-Methylpentane
3-Methylpentane
2,3-Dimethylpentane
3-Ethylhexane
2,4-Dimethylhexane
2,5-Dimethylhexane
3,3-Dimethylhexane
3,4-Dimethylhexane
3-Ethyl-2-methylpentane
2,2,3-Trimethylpentane
2,2,4-Trimethylpentane
2,3,3-Trimethylpentane
2,3,4-Trimethylpentane
2,2,3,4-Tetramethylpentane
2,3,3,4-Tetramethylpentane
Ethylcyclopropane
n-Propylcyclopentane
n-Butylcyclopentane
Ethylcyclohexane
n-Propylcyclohexane
cis-1,2Dimethylcyclopropane
Ethylcyclobutane
cis-1,2Dimethylcyclopentane
trans-1,2Dimethylcyclopentane
cis-1,3Dimethylcyclopentane
trans-1,3Dimethylcyclopentane
cis-1,2Dimethylcyclohexane
trans-1,2Dimethylcyclohexane
cis-1,3Dimethylcyclohexane
trans-1,3Dimethylcyclohexane
cis-1,4-
d
a
a
a
a
a
a
a
a
e
b
b
f
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
d
b
c
b
b
g
-14.44
-37.13
-23.38
-32.48
-43.70
-35.68
-43.21
-54.06
-56.25
-33.28
17.78
-0.99
10.81
-42.19
-41.24
-44.50
-52.85
-52.21
-53.22
-48.89
-49.94
-49.19
-45.98
-47.45
-44.49
-47.74
-45.14
-44.76
6.47
-47.18
-53.99
-48.42
-55.47
4.77
-5.65
-26.89
-13.14
-21.40
-35.94
-24.54
-31.68
-40.01
-42.19
-55.30
14.10
6.78
4.13
-41.71
-40.77
-47.01
-48.91
-53.00
-54.00
-51.77
-50.73
-49.98
-53.58
-55.04
-52.09
-53.24
-55.73
-55.35
1.53
-37.59
-42.68
-38.93
-44.25
-4.89
-13.69
-31.62
-18.83
-25.09
-36.86
-27.61
-34.64
-42.69
-44.49
-49.91
16.27
-3.79
8.55
-39.67
-38.75
-43.92
-48.92
-50.37
-50.64
-48.92
-48.92
-48.47
-48.61
-49.80
-47.72
-48.58
-49.84
-46.26
5.73
-40.33
-45.75
-38.81
-46.75
1.48
-8.23
-25.64
-12.85
-20.97
-35.68
-25.23
-32.32
-39.27
-41.07
-58.61
13.60
6.78
4.63
-41.58
-40.66
-47.08
-49.91
-53.07
-53.36
-51.53
-51.62
-51.18
-52.93
-54.12
-52.05
-52.99
-55.41
-53.49
2.27
-37.01
-41.97
-38.39
-44.65
-3.76
-10.43
-36.43
-21.60
-17.69
-36.19
-26.31
-26.38
-40.37
-41.77
32.57
11.22
-11.89
4.04
-34.56
-32.97
-30.09
-39.68
-37.41
-39.27
-31.11
-32.14
-31.56
-24.44
-29.14
-22.19
-28.35
-14.83
-13.32
1.97
-41.19
-45.88
-39.35
-43.02
-2.09
-1.63
-30.04
-15.21
-19.52
-37.20
-24.46
-30.47
-43.33
-44.73
-44.86
17.11
6.78
1.12
-41.81
-40.22
-46.15
-48.72
-54.37
-56.23
-53.53
-49.10
-48.52
-54.78
-59.48
-52.54
-53.24
-53.99
-52.48
-1.85
-37.79
-43.38
-41.25
-45.81
-13.84
-12.42
-22.21
-15.91
-20.53
-36.98
-23.64
-31.93
-40.43
-43.52
-56.21
12.73
6.78
5.50
-41.77
-41.13
-47.33
-50.36
-52.40
-53.18
-52.58
-50.87
-50.44
-52.58
-53.54
-51.69
-51.94
-56.61
-56.43
1.10
-35.37
-40.22
-41.03
-46.17
1.30
TR 1
TR 1
TR 1
TR 1
TR 1
TR 1
TR 1
TR 1
TR 1
TR 1
TR 1
TR 1
TR 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
h
b
-13.44
-37.30
-6.93
-34.17
-15.79
-33.89
-6.01
-32.74
-21.05
-32.31
-12.09
-35.95
-6.29
-30.95
TE 1
TE 1
b
-39.19
-36.05
-35.90
-34.75
-34.53
-38.17
-32.66
TE 1
b
-39.32
-36.19
-35.92
-34.77
-35.23
-38.86
-32.48
TE 1
b
-39.18
-36.05
-35.86
-34.71
-35.08
-38.71
-31.92
TE 1
b
-46.25
-41.48
-40.36
-40.44
-34.40
-44.22
-41.13
TE 1
b
-47.71
-42.94
-42.00
-42.06
-35.23
-45.06
-42.99
TE 1
b
-48.83
-44.07
-42.69
-42.77
-37.55
-47.37
-44.13
TE 1
b
-47.30
-42.62
-34.23
-41.63
-36.44
-46.26
-42.18
TE 1
b
-38.40
-42.64
-41.59
-41.66
-36.60
-46.43
-42.20
TE 1
2
Dimethylcyclohexane
trans-1,4Dimethylcyclohexane
cis-cis-1,3,5Trimethylcyclohexane
cis-trans-1,3,5Trimethylcyclohexane
1,1-Dimethylcyclopropane
1,1-Dimethylcyclohexane
Bicyclobutane
Spiropentane
Bicyclopropyl
Bicyclo[2.1.0]pentane
1,4-Dimethylnorbornane
2,3-Dimethylnorbornane
Bicyclo[2.2.0]hexane
cis-Bicyclo[4.2.0]octane
cis-Bicyclo[4.3.0]nonane
trans-Bicyclo[4.3.0]nonane
Cubane
Diamantane
Bicyclo[3.1.0]hexane
Bicyclo[4.1.0]heptane
Bicyclo[5.1.0]octane
Bicyclo[6.1.0]nonane
Bicyclo[1.1.1]pentane
Bicyclo[2.1.1]hexane
Ethylene
Propene
1-Butene
cis-2-Butene
trans-2-Butene
2-Methylpropene
cis-2-Pentane
trans-2-Pentene
2-Methyl-2-butene
2-Methyl-2-pentene
2-Methyl-1-butene
3,3-Dimethyl-1-butene
3-Methyl-1-butene
2,3-Dimethyl-2-butene
2,3-Dimethyl-1-butene
Cyclopentene
1-Methylcyclopentene
3-Methylcyclopentene
4,4-Dimethyl-cis-2-pentene
4,4-Dimethyl-trans-2pentene
Cyclohexene
1,3-Butadiene
Isoprene
Allene
b
-48.85
-44.09
-42.71
-42.78
-37.66
-47.49
-44.10
TE 1
b
-53.95
-52.17
-48.50
-49.82
-38.83
-57.46
-50.69
TE 1
c
-52.48
-50.70
-47.34
-48.66
-37.63
-56.27
-49.37
TE 1
i
b
b
b
b
g
j
j
k
b
b
b
b
l
b
b
b
b
k
k
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
5.71
-45.34
78.10
50.45
40.21
46.06
-23.45
-23.23
21.22
-17.19
-40.66
-41.42
141.69
-48.72
8.60
8.60
-4.53
-7.22
82.97
29.04
16.47
7.12
0.25
-2.21
-3.35
-0.02
-8.85
-8.97
-9.27
-16.01
-6.83
-6.45
-3.85
-15.71
-10.55
2.98
-5.57
-1.99
-12.67
-15.69
-6.05
-42.67
63.30
35.01
28.59
42.70
-24.84
-20.43
29.31
-6.12
-32.18
-29.27
144.95
-36.40
6.32
-1.97
-3.45
-4.68
89.60
36.75
12.23
4.98
-0.17
-2.25
-3.40
-3.26
-7.17
-7.29
-10.42
-15.42
-8.34
-14.94
-7.25
-17.95
-15.05
10.31
0.67
2.35
-19.06
-22.08
0.77
-41.56
69.24
43.11
36.49
37.80
-27.97
-24.92
12.14
-15.74
-36.01
-31.85
117.61
-38.45
8.08
1.18
0.25
-3.06
68.32
21.21
16.63
7.07
1.48
-3.56
-3.77
-2.12
-7.79
-7.76
-11.45
-16.88
-7.83
-8.55
-3.56
-19.44
-12.37
3.02
-7.03
-2.63
-14.81
-17.96
-4.31
-41.55
62.45
36.93
30.68
44.26
-24.84
-21.97
31.83
-4.19
-31.31
-27.15
162.58
-36.24
7.67
-0.46
-0.91
-3.70
87.49
33.52
11.57
4.64
-0.49
-3.37
-3.59
-3.53
-7.14
-7.11
-10.25
-15.22
-8.79
-12.94
-6.79
-17.22
-14.59
7.98
-1.06
1.08
-16.57
-19.73
2.05
-31.49
64.07
33.69
28.88
30.20
-16.38
-13.45
2.53
-23.60
-37.91
-34.02
105.28
-22.55
2.06
-5.73
-5.54
-5.40
58.28
19.34
15.40
5.16
-0.17
-3.89
-5.08
-1.38
-8.98
-9.53
-9.73
-15.25
-6.53
1.90
-2.27
-12.20
-7.21
-0.26
-10.22
-3.66
-4.14
-7.67
-15.15
-46.78
57.27
19.03
18.79
36.19
-36.14
-22.28
21.29
-15.70
-36.19
-32.30
133.94
-38.55
1.86
-10.60
-12.82
-15.09
79.44
34.32
15.85
7.28
1.06
-0.09
-1.29
-3.03
-6.08
-6.63
-9.71
-16.12
-9.08
-19.97
-9.86
-15.94
-18.57
15.07
1.34
2.86
-24.33
-27.86
-1.97
-43.23
51.90
44.25
30.90
37.30
-30.63
-25.71
29.80
-6.39
-30.38
-31.42
148.70
-34.87
9.09
0.34
-3.85
-7.39
49.60
15.30
12.45
4.88
-0.20
-1.86
-2.99
-4.26
-7.00
-7.93
-10.12
-15.98
-8.55
-14.51
-6.61
-16.42
-15.19
8.23
-0.60
2.00
-17.36
-21.22
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TE 1
TR 2
TR 2
TR 2
TR 2
TR 2
TR 2
TR 2
TR 2
TR 2
TR 2
TR 2
TR 2
TR 2
TR 2
TR 2
TR 2
TR 2
TR 2
TR 2
TR 2
b
b
b
b
-10.05
29.91
23.33
46.14
-0.81
25.92
18.25
45.67
-4.88
31.03
22.65
47.06
-1.20
25.77
18.40
45.43
-9.88
28.96
23.67
43.93
0.77
26.61
17.56
46.56
-1.08
26.11
18.06
45.63
TR 2
TR 2
TR 2
TR 2
3
1,2-Butadiene
1-Pentene
1-Hexene
1-Heptene
1-Octene
cis-2-Hexene
trans-2-Hexene
cis-3-Hexene
trans-3-Hexene
2-Methyl-1-pentene
3-Methyl-1-pentene
4-Methyl-1-pentene
cis-3-Methyl-2-pentene
trans-3-Methyl-2-pentene
cis-4-Methyl-2-pentene
trans-4-Methyl-2-pentene
2-Ethyl-1-butene
5-Methyl-1-hexene
3-Methyl-trans-3-hexene
3-Methyl-cis-3-hexene
2,4-Dimethyl-1-pentene
4,4-Dimethyl-1-pentene
2,4-Dimethyl-2-pentene
3-Methyl-2-ethyl-1-butene
2,3,3-Trimethyl-1-butene
2,2-Dimethyl-cis-3-hexene
2,2-Dimethyl-trans-3hexene
2-Methyl-3-ethyl-1-pentene
2,4,4-Trimethyl-1-pentene
2,4,4-Trimethyl-2-pentene
1, trans-3-Pentadiene
1, cis-3-Pentadiene
1,4-Pentadiene
cis-1,3,5-Hexatriene
1,5-Hexadiene
2,3-Dimethyl-1,3-butadiene
4-Methyl-1,3-pentadiene
1,3-Cycloheptadiene
Cyclooctatetraene
Vinylcyclopropane
Methylenecyclopropane
Methylenecyclobutane
Methylenecyclopentane
1,2,3Trimethylenecyclopropane
1,2Dimethylenecyclobutane
3-(2-Propylidenen)-1,4pentadiene
Cyclopropene
Cyclobutene
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
37.11
-6.68
-13.53
-20.38
-27.22
-15.21
-16.59
-14.36
-15.86
-13.61
-9.02
-10.61
-15.60
-15.60
-13.09
-12.89
-12.52
-16.19
-22.15
-21.94
-16.66
-13.04
-19.99
-16.06
-11.92
-20.07
-22.05
38.74
-5.37
-10.49
-15.60
-20.72
-11.80
-13.17
-10.95
-12.44
-13.39
-10.69
-12.29
-15.01
-15.01
-14.39
-14.20
-12.30
-16.13
-19.83
-19.62
-19.42
-19.80
-22.39
-18.83
-21.50
-24.73
-26.71
37.99
-4.01
-9.43
-14.85
-20.27
-12.72
-14.17
-13.52
-13.62
-13.27
-7.42
-9.15
-16.74
-16.64
-12.69
-12.84
-12.43
-14.57
-21.67
-22.65
-17.58
-14.95
-21.60
-16.88
-16.36
-23.55
-23.20
38.98
-5.52
-10.48
-15.44
-20.40
-11.61
-13.07
-12.41
-12.52
-13.77
-10.18
-11.91
-15.08
-14.98
-13.30
-13.44
-12.93
-16.87
-19.55
-20.53
-19.33
-18.88
-21.19
-18.63
-19.74
-24.86
-24.51
33.54
-5.03
-9.76
-14.47
-19.18
-14.08
-15.08
-14.25
-15.50
-11.25
-4.87
-5.61
-14.47
-14.92
-11.18
-11.40
-11.02
-7.75
-19.42
-18.77
-10.47
-0.96
-16.52
-11.37
0.42
-9.18
-12.51
37.85
-4.70
-10.32
-15.93
-21.53
-12.08
-13.07
-12.25
-13.50
-14.69
-13.35
-14.09
-15.34
-15.79
-17.10
-17.31
-14.46
-17.13
-21.19
-20.53
-22.76
-23.72
-26.20
-23.63
-25.22
-30.27
-33.60
38.78
-5.33
-9.95
-14.81
-19.41
-12.51
-12.88
-11.38
-13.01
-14.19
-11.83
-12.25
-14.89
-15.09
-13.74
-14.70
-13.39
-15.70
-18.36
-18.98
-20.03
-19.44
-21.20
-19.01
-20.43
-21.34
-25.73
TR 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
b
b
b
b
b
b
m
b
b
n
b
b
h
b
a
a
o
-21.02
-18.79
-20.76
20.32
22.67
24.71
42.91
18.02
17.65
13.67
12.95
63.57
34.95
47.66
25.11
-6.07
105.58
-23.16
-26.65
-28.24
18.43
20.77
23.87
39.17
18.92
11.47
10.68
20.99
66.59
27.86
40.73
29.64
-0.48
88.71
-21.31
-21.42
-27.02
21.29
23.32
26.49
45.06
21.08
13.81
11.34
19.17
66.67
33.87
44.52
19.66
-3.86
100.88
-22.60
-24.34
-27.77
18.65
20.68
24.12
39.58
19.17
10.57
9.71
22.11
65.32
29.55
42.01
30.39
0.01
91.20
-12.83
-6.29
-9.74
18.99
21.53
24.72
42.56
20.17
15.19
14.68
11.38
56.31
29.00
37.90
10.90
-8.79
90.74
-25.98
-32.81
-33.70
18.32
20.86
23.82
37.43
18.37
5.31
9.34
21.65
67.40
23.96
38.79
24.56
-1.30
79.15
-23.97
-26.37
-25.07
18.12
19.13
25.25
41.10
20.11
10.78
11.40
22.56
71.13
30.40
47.92
29.05
3.00
94.60
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
h
51.19
51.31
43.66
52.05
33.64
41.48
48.80
TE 2
h
33.82
27.90
32.02
28.57
32.63
19.96
30.90
TE 2
b
b
74.81
45.76
69.62
52.02
68.17
37.67
66.74
49.48
68.30
31.03
77.05
52.54
66.20
37.45
TE 2
TE 2
4
Cyclooctene
1-Methylcyclopropene
1,2-Dimethylcyclopropene
cis-1-Methyl-2vinylcyclopropene
3,4Dimethylenecyclobutene
1,2,3,4,5-Pentamethyl
cyclopentadiene
4-Methylcyclopentene
1-Ethylcyclohexene
1,3,5-Cycloheptatriene
1,3-Cyclopentadiene
Fulvene
1,3-Cyclohexadiene
1,2-Pentadiene
2,3-Pentadiene
3-Methyl-1,2-butadiene
trans-Dimethyl butatriene
Acetylene
Propyne
Butyne
Pentyne
Hexyne
Heptyne
Octyne
Nonyne
2-Butyne
2-Pentyne
3-Methyl-1-butyne
1,3-Butadiyne
2-Hexyne
3-Hexyne
3,3-Dimethylbutyne
2-Heptyne
3-Heptyne
2-Octyne
3-Octyne
4-Octyne
1-Buten-3-yne
1-Petnyne-cis-3-ene
1-Pentyne-trans-3-ene
3-Methyl-1-butyne-3-ene
Benzene
Napthalene
Anthracene
Biphenyl
Azulene
Indene
Toluene
Ethylbenzene
Styrene
b
b
g
h
-14.92
64.66
54.71
28.90
-2.75
58.37
47.33
18.82
-2.11
57.38
46.92
27.14
2.36
56.97
47.52
21.57
-5.81
53.70
39.27
22.38
-0.23
58.68
40.47
8.52
-6.45
58.21
46.40
24.60
TE 2
TE 2
TE 2
TE 2
h
99.70
96.01
88.43
93.07
77.59
86.62
80.40
TE 2
h
0.38
-2.31
-11.91
-5.40
-6.37
-12.90
-5.90
TE 2
b
b
b
b
h
b
b
b
p
h
b
b
b
g
g
g
g
g
b
g
c
c
g
g
q
r
r
r
r
r
c
s
s
t
b
b
b
b
b
b
b
b
b
-2.29
-2.29
38.31
37.06
62.66
17.56
31.72
28.14
30.12
57.21
54.80
43.41
38.82
30.61
24.48
17.69
11.54
4.76
31.97
26.09
33.30
106.08
19.21
20.22
30.84
12.38
13.32
5.53
6.49
6.43
67.92
58.40
57.77
61.12
22.02
40.58
63.0
47.68
84.4
45.77
14.42
9.11
38.72
2.05
-13.59
43.68
41.73
61.78
24.14
35.08
31.87
30.65
64.72
54.55
44.81
40.35
35.19
30.10
25.74
19.87
14.75
35.02
30.60
33.17
110.34
25.45
26.18
25.63
20.35
21.02
15.23
15.92
15.86
68.63
61.20
60.58
60.74
19.00
34.33
53.5
42.25
78.2
47.74
10.97
7.37
34.56
-3.01
-18.90
42.51
31.76
56.21
20.52
33.94
28.95
29.20
59.52
50.71
40.22
37.12
30.24
25.17
19.59
14.79
9.19
29.76
25.25
30.71
102.46
19.81
20.78
25.27
14.47
15.29
8.99
9.88
9.83
66.37
56.62
55.98
57.55
23.45
40.68
40.7
48.08
81.4
40.67
14.11
10.50
39.19
0.70
-13.76
44.21
35.46
55.09
22.95
35.39
32.56
31.21
66.56
53.56
43.92
39.91
34.91
29.97
25.19
20.05
15.09
34.31
30.32
33.68
111.96
25.34
26.35
27.07
20.39
21.34
15.43
16.39
16.34
69.73
62.60
61.96
61.93
18.34
34.65
54.75
43.25
75.3
44.84
10.64
7.48
35.36
-3.06
-21.43
33.87
32.09
53.69
14.54
28.69
23.17
26.09
50.14
57.89
41.39
37.42
31.30
27.23
22.63
18.60
14.00
24.89
19.65
33.90
103.20
14.82
15.68
35.36
10.09
9.57
5.38
4.84
4.74
65.58
55.84
55.41
58.27
21.32
38.33
61.7
46.08
72.1
38.32
13.57
10.91
39.04
3.46
-15.40
46.16
49.44
64.39
27.22
32.10
29.15
26.63
58.31
57.90
48.11
40.45
34.72
29.09
24.26
17.89
12.28
38.31
30.66
29.39
110.88
24.94
24.29
16.58
19.31
17.29
13.71
11.66
11.56
68.66
60.60
60.17
57.58
24.18
37.82
55.0
40.56
71.6
50.06
13.68
10.11
35.50
3.50
-15.16
43.90
31.94
53.60
25.38
33.62
31.80
30.85
63.30
54.34
44.39
39.49
34.40
29.23
24.80
19.29
14.88
34.71
30.70
32.60
113.00
25.73
25.19
25.57
20.26
19.78
15.24
14.94
14.36
72.80
61.10
61.40
61.80
19.81
36.05
55.2
43.53
73.5
39.08
11.99
7.15
35.30
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TE 2
TR 3
TR 3
TR 3
TR 3
TR 3
TR 3
TR 3
TR 3
TR 3
TR 3
TR 3
TE 3
TE 3
TE 3
TE 3
TE 3
TE 3
TE 3
TE 3
TE 3
TE 3
TE 3
TE 3
TE 3
TR 4
TR 4
TR 4
TR 4
TR 4
TR 4
TR 4
TR 4
TR 4
5
Phenylacetylene
Cumene
n-Propylbenzene
-Methylstyrene
-cis-Methylstyrene
-trans-Methylstyrene
o-Xylene
m-xylene
p-Xylene
1-Methyl-2-ethylbenzene
1-Methyl-3-ethylbenzene
1-Methyl-4-ethylbenzene
1,2,4-Trimethylbenzene
1,2,3-Trimethylbenzene
Mesitylene
Indane
Glycerol
Ethyl vinyl ether
Methanol
Ethanol
1-Propanol
2-Propanol
Isobutanol
1-Butanol
2-Butanol
tert-Butanol
1-Pentanol
2-Pentanol
2-Methyl-2-butanol
1-Hexanol
1-Octanol
Cyclopentanol
Cyclohexanol
Ethylene glycol
Dimethyl ether
Methyl ethyl ether
Diethyl ether
Methyl propyl ether
Methyl isopropyl ether
Methyl tert-butyl ether
1-Ethoxypropane
Dipropyl ether
Diisopropyl ether
Dibutyl ether
Di-tert-butyl ether
Oxetane
3,3-Dimethyl oxetane
Tetrahydrofuran
Tetrahydropyran
Dimethoxymethane
1,1-Dimethoxyethane
1,2-Diethyoxyethane
c
c
c
c
c
c
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
b
a
b
b
b
b
b
a
a
b
b
b
a
a
a
a
a
b
b
a
76.49
75.88
4.71
-0.03
2.35
2.34
33.13
27.87
31.51
29.44
30.59
28.52
8.03
4.14
6.86
2.96
6.79
2.89
2.09
-0.09
1.10
-1.07
1.05
-1.12
0.40
-3.94
1.25
-3.08
-0.65
-4.99
11.51
14.98
-162.06 -138.12
-31.33 -28.41
-57.03 -49.17
-62.66 -55.88
-69.53 -61.02
-68.03 -65.20
-75.38 -69.86
-76.32 -66.08
-74.62 -70.06
-71.60 -74.75
-83.17 -71.20
-81.40 -75.11
-77.03 -78.45
-90.01 -76.31
-103.71 -86.55
-73.03 -61.09
-82.42 -68.85
-107.50 -90.16
-53.17 -46.49
-58.78 -52.91
-64.36 -59.29
-65.62 -58.02
-62.23 -60.31
-64.82 -68.88
-71.19 -64.39
-78.03 -69.50
-72.08 -74.91
-91.61 -79.62
-71.42 -86.21
-25.55 -16.17
-36.60 -35.30
-58.40 -47.68
-67.03 -54.68
-95.44 -78.39
-103.04 -93.26
-110.63 -96.71
74.66
76.97
4.76
0.47
5.27
2.69
31.19
28.37
31.16
29.95
29.36
28.15
6.20
4.37
4.81
2.97
4.74
2.90
0.84
-0.63
0.15
-1.24
0.14
-1.25
-3.70
-3.90
-2.03
-2.23
-4.46
-4.66
11.25
14.17
-143.59 -136.82
-28.30 -30.79
-51.88 -49.52
-56.85 -56.48
-62.20 -61.36
-63.95 -65.74
-69.36 -69.78
-67.57 -66.28
-69.14 -70.47
-71.28 -74.97
-73.00 -71.25
-74.82 -75.70
-75.64 -78.88
-78.41 -76.20
-89.25 -86.12
-64.42 -60.98
-71.18 -68.97
-95.22 -90.56
-48.31 -45.83
-52.93 -52.49
-57.44 -59.04
-58.24 -57.34
-58.48 -60.20
-64.15 -67.78
-62.75 -63.89
-68.06 -68.74
-68.92 -74.85
-78.82 -78.58
-76.69 -86.43
-26.71 -17.08
-41.15 -33.93
-51.29 -48.58
-57.41 -55.92
-87.43 -80.03
-94.71 -93.26
-96.16 -95.45
6
73.90
74.96
78.22
8.17
-1.45
0.94
6.54
4.84
1.87
30.60
23.28
27.00
28.16
26.28
29.00
27.66
25.78
28.00
8.92
6.28
4.56
5.93
3.29
4.14
5.75
3.11
4.31
4.56
1.02
0.39
1.15
-2.40
-0.43
0.96
-2.59
-0.76
1.08
-4.31
-3.31
4.67
-0.72
-2.26
-1.62
-7.01
-3.81
6.49
15.38
14.42
-153.82 -140.41 -139.30
-32.81 -30.19 -33.63
-57.35 -45.90 -48.07
-62.99 -54.29 -56.24
-67.72 -59.91 -61.17
-65.41 -64.08 -65.12
-68.72 -69.73 -67.84
-72.44 -65.52 -65.79
-69.42 -68.98 -69.98
-64.27 -74.88 -74.72
-77.14 -71.12 -70.66
-74.01 -74.46 -75.18
-66.49 -77.99 -79.07
-81.85 -76.72 -75.65
-91.27 -87.92 -85.30
-71.62 -59.64 -57.97
-74.96 -69.17 -68.38
-106.10 -91.36 -92.62
-51.22 -44.91 -43.99
-56.62 -51.55 -51.72
-61.99 -58.15 -60.26
-61.34 -57.16 -56.82
-58.16 -60.46 -60.24
-54.56 -68.80 -67.69
-66.71 -63.76 -65.07
-71.43 -69.37 -69.85
-64.78 -75.68 -76.20
-80.85 -80.59 -79.82
-51.63 -86.41 -86.51
-37.16 -16.21 -19.25
-44.19 -46.34 -35.43
-59.28 -43.00 -44.02
-62.03 -51.95 -53.39
-89.94 -82.68 -83.27
-91.20 -93.26 -93.26
-104.05 -99.04 -97.56
TR 4
TR 4
TR 4
TR 4
TR 4
TR 4
TR 4
TR 4
TR 4
TR 4
TR 4
TR 4
TR 4
TR 4
TR 4
TR 4
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
TR 5
1,3-Dioxolan
1,3-Dioxane
1,4-Dioxane
1,3-Dioxacycloheptane
2,2-Dimethoxypropane
Water
1-Heptanol
1-Nonanol
3-Pentanol
3-Methyl-1-butanol
3-Methyl-2-butanol
2-Ethyl-1-hexanol
1,2-Propanediol
1,3-Butanediol
2,3-Butanediol
L-Erythritol
Allyl alcohol
neo-Pentyl Alcohol
cis-2-Methylcyclohexanol
trans-2-Methylcyclohexanol
cis-3-Methylcyclohexanol
trans-3-Methylcyclohexanol
cis-4-Methylcyclohexanol
trans-4-Methylcyclohexanol
Diethylene glycol
Di-sec-butyl ether
Isopropyl tert-Butyl ether
2,2-Diethoxypropane
Divinyl ether
Ethylene oxide
Propylene oxide
2-Methyl-1,3-dioxan
4-Methyl-1,3-dioxan
cis-2,4-Dimethyl-1,3-dioxan
4,5-Dimethyl-1,3-dioxan
5,5-Dimethyl-1,3-dioxan
2-cis-4-trans-6-Trimethyl1,3-dioxan
2-Methoxytetrahydropyran
-Trioxan
Pentamethylene formal
3-Oxabicyclo[3.2.2]nonane
Acetaldehyde
Propanal
Butanal
Pentanal
Hexanal
2-Methylpropanal
2-Ethylhexanal
Acetone
2-Butanone
2-Pentanone
a
b
b
a
a
c
b
b
b
b
b
b
b
b
b
b
b
c
a
a
a
a
a
a
a
b
c
a
b
b
b
b
b
b
b
b
b
-93.73
-101.88
-94.97
-106.67
-99.56
-59.24
-96.86
-110.55
-80.67
-82.22
-78.44
-101.10
-115.06
-120.81
-117.07
-210.30
-37.34
-78.75
-85.48
-87.13
-87.54
-86.31
-86.29
-87.58
-156.55
-82.78
-73.52
-109.81
2.15
-8.96
-15.70
-104.60
-105.88
-108.56
-110.73
-109.90
-112.25
-74.06
-82.62
-76.92
-85.96
-102.68
-50.20
-81.43
-91.66
-74.38
-74.97
-76.87
-88.66
-101.67
-107.75
-107.63
-179.75
-30.98
-78.32
-74.90
-76.55
-76.96
-75.73
-75.70
-77.00
-130.37
-82.15
-82.33
-114.53
2.92
-11.03
-21.73
-92.61
-90.57
-100.52
-98.41
-98.71
-108.15
-82.32
-87.78
-83.12
-90.99
-99.15
-53.43
-83.83
-94.68
-73.51
-74.60
-74.01
-91.11
-103.62
-108.67
-107.79
-187.84
-31.25
-75.49
-74.96
-77.01
-76.99
-75.95
-75.93
-77.02
-136.86
-76.69
-74.25
-107.98
0.79
-8.13
-16.58
-92.25
-92.91
-97.28
-98.41
-99.13
-102.88
a
a
a
u
b
b
b
c
c
b
b
b
b
b
-113.20
-143.02
-111.28
-70.17
-41.56
-47.66
-54.60
-61.41
-68.26
-51.80
-77.83
-49.19
-55.15
-62.09
-96.94
-111.56
-89.10
-55.96
-38.51
-44.17
-49.38
-54.46
-59.58
-50.27
-69.38
-51.35
-56.87
-62.08
-97.98 -95.47
-122.42 -107.99
-94.43 -87.90
-57.06 -55.11
-44.20 -39.46
-48.58 -44.85
-54.07 -49.88
-59.45 -54.80
-64.88 -59.77
-53.99 -50.11
-74.13 -68.42
-53.32 -52.65
-57.44 -57.79
-62.93 -62.82
7
-73.73
-82.29
-78.82
-84.97
-102.68
-51.20
-81.16
-91.09
-74.39
-74.56
-76.59
-89.69
-101.13
-107.60
-107.46
-178.96
-31.28
-77.08
-74.00
-76.05
-76.03
-74.98
-74.97
-76.05
-129.90
-81.70
-82.09
-115.57
-2.53
-11.74
-22.36
-92.71
-89.58
-99.90
-96.34
-96.06
-107.67
-92.98
-94.26
-89.21
-94.96
-86.33
-60.94
-86.56
-95.98
-73.46
-72.42
-68.04
-83.03
-109.26
-111.91
-108.54
-195.23
-37.57
-65.57
-74.26
-75.09
-76.30
-76.04
-76.17
-76.41
-147.49
-71.73
-60.38
-96.25
-3.45
-15.53
-23.03
-97.94
-97.01
-100.65
-97.87
-93.59
-102.11
-72.39
-81.43
-73.70
-84.53
-102.68
-44.34
-82.32
-93.53
-73.91
-74.32
-76.41
-87.61
-101.89
-107.01
-108.55
-183.16
-30.99
-80.85
-77.29
-78.11
-79.32
-79.07
-79.19
-79.43
-131.58
-84.43
-83.23
-115.06
-2.07
-7.36
-22.23
-94.43
-91.55
-104.51
-101.23
-103.85
-113.35
-71.22
-83.71
-75.51
-82.83
-102.68
-57.80
-79.09
-91.12
-75.21
-72.02
-75.35
-87.31
-104.63
-107.51
-115.27
-185.28
-29.55
-78.65
-78.16
-84.26
-83.86
-78.66
-83.06
-87.76
-136.52
-86.26
-85.60
-121.09
-3.27
-12.58
-22.63
-95.37
-90.46
-102.26
-98.16
-100.67
-106.76
TR 5
TR 5
TR 5
TR 5
TR 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
TE 5
-103.01 -100.05
-131.10 -115.05
-97.07 -89.05
-57.92 -56.19
-42.28 -38.20
-47.53 -43.71
-52.18 -49.25
-56.89 -54.86
-61.59 -60.46
-50.30 -52.78
-65.26 -71.31
-49.40 -50.66
-54.04 -55.56
-58.61 -61.02
-95.50
-113.27
-80.50
-53.20
-39.73
-45.45
-48.94
-54.45
-59.37
-52.25
-71.60
-51.90
-57.02
-61.92
TE 5
TE 5
TE 5
TE 5
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
3-Pentanone
2-Hexanone
3-Hexanone
4-Heptanone
5-Nonanone
6-Undecanone
3-Methyl-2-butanone
3,3-Dimethyl-2-butanone
3-Methyl-2-pentanone
4-Methyl-2-pentanone
4,4-Dimethyl-2-pentanone
2-Methyl-3-pentanone
2,2-Dimethyl-3-pentaone
2,4-Dimethyl-3-pentanone
3,3,4-Trimethyl-2pentanone
3,3,4,4-Tetramethyl-2pentanone
Di-tert-butyl ketone
tert-Butyl neopentyl ketone
Dineopentyl ketone
Cyclopentanone
Cyclohexanone
Cycloheptanone
Cyclooctanone
Norbornan-2-one
Norbornan-7-one
Bicyclo[3.2.1]octan-2-one
Bicyclo[3.2.1]octan-3-one
Bicyclo[3.2.1]octan-8-one
Bicyclo[3.3.1]nonane-3-one
Bicyclo[3.3.1]nonane-9-one
Adamantanone
Diadamantanone
Camphor
Formic acid
Acetic acid
Methyl formate
Methyl acetate
Propionic acid
n-Butyric acid
n-Valeric acid
Isovaleric acid
Pivalic acid
Hexanoic acid
Heptanoic acid
Octanoic acid
2-Ethylhexanoic acid
Ethyl acetate
Isopropyl acrylate
n-Butyl acetate
Methyl valerate
b
b
b
v
w
w
w
v
v
v
v
x
x
x
v
-61.10
-68.90
-68.04
-74.98
-88.59
-102.30
-59.37
-61.25
-65.45
-66.45
-68.14
-65.33
-67.07
-69.30
-69.12
-62.38
-67.16
-67.59
-72.80
-82.95
-93.20
-63.05
-70.33
-67.40
-69.42
-76.20
-68.58
-75.71
-74.51
-79.45
-61.52
-68.31
-67.01
-72.50
-83.25
-94.11
-62.41
-66.73
-67.28
-67.93
-71.59
-66.50
-70.70
-71.37
-73.83
-62.88
-67.73
-67.90
-72.93
-82.76
-92.70
-62.61
-70.63
-67.02
-69.07
-73.89
-67.71
-75.62
-72.43
-78.53
-58.61
-63.32
-63.16
-67.71
-77.11
-86.51
-56.59
-50.53
-59.87
-59.57
-53.72
-61.12
-54.49
-63.00
-48.26
-60.38
-66.62
-65.83
-71.27
-82.48
-93.66
-64.40
-70.44
-68.57
-70.79
-79.22
-69.19
-74.65
-77.36
-77.88
-61.65
-66.87
-66.51
-71.30
-82.44
-92.59
-62.76
-69.47
-67.90
-69.60
-76.60
-68.38
-75.00
-74.40
-78.50
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
v
-69.45
-84.87
-76.88
-82.74
-37.40
-81.30
-83.10
TR 6
x
x
y
b
b
a
a
z
z
aa
aa
aa
aa
aa
aa
aa
aa
b
b
a
a
a
a
a
a
a
a
a
a
a
b
bb
a
a
-68.68
-79.83
-86.89
-55.33
-63.33
-65.50
-71.12
-39.01
-36.46
-58.13
-59.09
-56.37
-70.92
-67.39
-67.32
-72.81
-47.74
-97.38
-102.99
-91.05
-96.41
-109.04
-115.95
-122.75
-114.58
-110.55
-129.60
-136.44
-137.49
-133.01
-102.21
-89.38
-115.77
-116.15
-84.67
-94.81
-100.86
-51.23
-57.33
-58.04
-62.20
-33.95
-30.37
-51.16
-53.14
-48.38
-63.07
-57.49
-58.48
-63.19
-56.14
-93.26
-104.08
-88.87
-99.45
-109.69
-114.87
-119.95
-116.49
-118.55
-125.07
-130.18
-129.50
-128.71
-106.05
-92.93
-116.15
-115.28
-78.71
-85.78
-89.55
-54.97
-60.15
-60.04
-64.26
-43.07
-40.71
-56.35
-57.42
-54.70
-64.93
-63.16
-62.99
-66.78
-57.01
-94.41
-102.00
-87.03
-94.10
-106.32
-111.79
-117.16
-114.19
-114.34
-122.58
-127.99
-130.79
-129.47
-98.90
-82.79
-109.51
-109.19
-87.19
-92.65
-94.82
-51.96
-58.41
-57.83
-61.49
-36.92
-33.15
-51.47
-53.93
-48.42
-62.73
-58.16
-58.57
-62.48
-56.97
-92.05
-103.71
-88.09
-99.22
-109.04
-114.05
-118.96
-117.70
-120.62
-123.92
-128.87
-131.22
-130.20
-106.06
-92.55
-115.76
-114.40
-43.49
-53.43
-57.64
-57.02
-60.11
-59.43
-61.24
-0.49
-37.56
-51.94
-51.90
-52.48
-59.55
-59.96
-53.51
-50.27
-33.72
-92.58
-101.11
-85.52
-93.65
-105.65
-110.25
-114.96
-106.97
-98.98
-119.65
-124.36
-124.71
-118.45
-98.94
-83.25
-108.38
-107.45
-82.06
-97.58
-107.39
-47.87
-55.64
-57.37
-61.58
-29.29
-27.06
-48.63
-51.11
-46.65
-63.44
-58.81
-55.90
-64.56
-60.92
-89.45
-103.32
-85.30
-98.76
-108.11
-113.61
-119.21
-119.14
-119.84
-124.80
-130.41
-131.65
-130.79
-105.28
-95.85
-116.52
-114.60
-82.65
-94.14
-100.67
-46.03
-54.04
-59.15
-64.91
-40.77
-32.00
-51.80
-52.90
-46.20
-63.80
-57.30
-55.10
-56.63
-63.90
-90.57
-103.26
-84.96
-98.77
-108.37
-113.73
-117.14
-123.02
-117.43
-122.54
-127.74
-132.81
-133.73
-106.34
-89.70
-116.06
-112.70
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
8
Methyl caproate
Methyl heptanoate
Ethyl propionate
Ethyl pentanoate
n-Propyl pentanoate
n-Butyl pentanoate
Methyl pivalate
Ethyl pivalate
Methyl isovalerate
Ethyl isovalerate
Methyl -methylbutrate
Ethyl -methylbutyrate
sec-Butyl butyrate
sec-Butyl pentanoate
Isopropyl pentanoate
Isobutyl pentanoate
Propiolactone
Butyrolactione
Valerolactone
Caprolactone
Hepanlactone
Tropone
Benzaldehyde
Acetophenone
Ethyl phenyl ketone
Formaldeyde
Heptanal
Octanal
2-Butenal
Glyoxal
Acetic Anhydride
Isopropyl tert-butyl ketone
Diacetyl
Acetylacetone
p-Benzoquinone
Tropolone
Oxalic acid
Maleic acid
Succinic acid
Acrylic acid
Benzoic acid
Vinyl acetate
Methyl crotonate
Ethyl crotonate
Ethyl pent-4-ynotate
Ethyl pent-3-ynoate
Ethyl pent-2-ynoate
Ethyl -vinylacrylate
Ethyl 4-pentenoate
Ethyl cis-3-pentenoate
Ethyl trans-3-pentenoate
Ethyl cis-2-pentenoate
a
a
a
a
a
a
a
a
a
a
a
a
a
a
a
a
a
cc
cc
dd
dd
a
a
a
a
a
c
c
b
a
b
b
b
b
b
a
a
a
a
c
a
a
a
a
a
a
a
b
a
a
a
a
-123.00
-129.84
-108.22
-121.93
-128.70
-135.50
-108.70
-114.47
-113.83
-119.62
-112.69
-118.53
-125.30
-132.11
-125.92
-133.14
-54.19
-91.39
-98.26
-101.11
-107.03
13.87
-8.07
-9.73
-20.80
-31.49
-75.10
-81.95
-26.94
-58.71
-131.15
-70.88
-74.12
-81.55
-25.07
-32.87
-169.70
-152.14
-193.25
-71.36
-65.13
-67.78
-80.57
-86.34
-52.95
-55.62
-50.29
-62.64
-90.52
-92.86
-93.36
-89.38
-120.41
-125.52
-111.62
-121.88
-126.91
-131.98
-118.65
-125.22
-117.68
-124.28
-115.52
-122.16
-129.20
-134.27
-129.81
-134.34
-55.02
-91.15
-96.11
-97.50
-101.97
12.12
-8.23
-18.66
-25.74
-23.22
-64.69
-69.81
-24.96
-54.92
-143.90
-81.48
-80.75
-84.99
-31.19
-28.94
-174.21
-156.43
-192.83
-75.63
-69.44
-73.77
-84.69
-91.25
-51.76
-54.51
-49.47
-69.40
-92.61
-94.58
-95.09
-92.57
-114.61
-120.01
-103.13
-113.96
-119.19
-124.58
-107.38
-112.17
-109.04
-113.84
-108.06
-112.96
-118.66
-124.03
-119.35
-124.21
-62.24
-91.46
-95.92
-96.58
-101.89
14.35
-10.64
-18.00
-21.87
-34.08
-70.29
-75.71
-28.72
-64.31
-134.94
-76.55
-81.39
-87.64
-31.54
-30.97
-174.53
-157.76
-190.70
-73.01
-65.48
-68.48
-78.19
-82.94
-49.01
-53.13
-49.92
-58.07
-83.43
-87.92
-88.05
-85.58
9
-119.36
-124.31
-111.30
-121.22
-125.99
-130.92
-117.07
-123.90
-115.96
-122.80
-113.59
-120.53
-128.08
-132.99
-128.77
-132.25
-59.65
-95.72
-101.47
-101.60
-106.39
11.93
-8.68
-20.10
-24.98
-25.27
-64.72
-69.68
-24.88
-57.39
-147.66
-81.32
-82.61
-86.75
-31.78
-30.43
-180.50
-163.16
-194.11
-78.24
-69.97
-76.50
-84.21
-91.02
-50.92
-54.66
-51.38
-68.96
-91.54
-93.87
-94.00
-93.18
-112.15
-116.85
-103.43
-112.72
-117.46
-122.17
-96.18
-101.41
-103.86
-108.90
-103.88
-109.16
-112.72
-117.63
-114.19
-118.34
-68.86
-93.92
-96.05
-94.34
-96.20
7.54
-9.93
-17.00
-22.09
-32.88
-66.30
-71.01
-28.28
-61.39
-131.50
-56.45
-75.55
-80.52
-32.85
-38.57
-170.54
-157.57
-186.65
-72.22
-67.68
-69.00
-78.44
-83.70
-46.95
-58.14
-56.10
-59.88
-83.38
-87.58
-88.75
-88.44
-120.20
-125.80
-110.03
-121.11
-126.74
-132.34
-119.94
-126.41
-118.94
-125.21
-116.44
-122.95
-128.48
-134.29
-129.95
-136.44
-57.46
-88.71
-95.51
-96.21
-100.48
13.58
-10.79
-23.19
-28.54
-23.47
-66.06
-71.66
-27.00
-59.18
-148.03
-82.91
-84.02
-86.90
-51.73
-30.95
-180.91
-171.36
-195.82
-78.89
-74.82
-76.58
-86.34
-92.83
-53.48
-57.08
-56.55
-73.48
-92.99
-94.63
-95.80
-98.46
-118.01
-123.54
-111.12
-121.16
-127.53
-133.89
-118.15
-128.10
-119.00
-125.96
-117.70
-124.86
-130.33
-136.99
-130.23
-135.89
-67.61
-87.60
-90.73
-94.70
-98.30
10.50
-8.78
-20.71
-25.98
-25.95
-63.10
-69.23
-24.03
-50.66
-137.06
-80.84
-78.20
-90.47
-29.33
-37.09
-172.98
-162.38
-196.69
-80.36
-70.67
-75.27
-81.72
-89.78
-55.73
-56.83
-59.83
-69.20
-92.15
-92.65
-93.25
-94.35
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TR 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
Ethyl trans-2-pentenoate
n-Propyl crotonate
Isopropyl crotonate
Ethylene carbonate
4-Hydroxy-3-pentene-2-one
Fumeric acid
3,3-Dimethyl-2-pentanone
Maleic anhydride
Hydrogen peroxide
Dimethyl peroxide
Diethyl peroxide
tert-Butyl hydroperoxide
Di-tert-butyl peroxide
Methyl hydroperoxide
Ethyl hydroperoxide
Isopropyl hydroperoxide
Phenol
p-Cresol
Hydroquinone
Furfuryl alcohol
Anisole
Furan
Furfural
Furoic acid
o-Cresol
m-Cresol
2,3-Xylenol
2,4-Xylenol
2,5-Xylenol
2,6-Xylenol
3,4-Xylenol
3,5-Xylenol
eq-Cyclohexyl
hydroperoxide
1-Methyl cyclohexyl
hydroperoxide
1-Hydroperoxylhexane
2-Hydroperoxylhexane
3-Hydroperoxylhexane
Ammonia
Methylamine
Ethylamine
n-Propylamine
n-Butylamine
Dimethylamine
Trimethylamine
Isopropylamine
sec-Butylamine
tert-Butylamine
Diethylamine
Triethylamine
Acetonitrile
a
a
a
a
ee
a
vv
a
ff
a
a
a
a
gg
a
gg
b
b
b
b
b
b
a
a
b
b
b
b
b
b
b
b
ff
-92.70 -95.89
-93.10 -96.29
-87.67 -96.54
-127.55 -129.11
-84.91 -82.46
-160.97 -165.26
-66.27 -73.61
-76.35 -90.20
-35.23 -37.98
-26.96 -31.80
-38.38 -44.83
-44.37 -59.04
-49.17 -75.48
-30.52 -34.45
-37.95 -42.69
-41.87 -50.56
-22.24 -22.59
-29.79 -30.56
-65.65 -63.39
-49.19 -49.49
-15.84 -17.09
2.96
-5.42
-32.66 -43.46
-80.11
-89.84
-29.01 -29.78
-29.83 -30.60
-35.65 -36.84
-36.96 -38.15
-37.00 -38.21
-36.10 -37.30
-36.74 -37.94
-37.34 -38.53
-53.02 -54.08
-87.85 -95.45
-88.20 -95.80
-86.79 -97.01
-125.03 -134.70
-88.91 -86.17
-162.48 -167.88
-70.71 -74.15
-90.08 -103.55
-40.78 -40.15
-34.10 -33.28
-39.97 -43.23
-51.48 -56.84
-61.75 -73.15
-37.14 -36.39
-42.78 -44.07
-46.28 -49.73
-21.66 -23.06
-30.91 -30.65
-65.97 -63.72
-51.78 -48.87
-14.54 -15.87
-4.03
-5.18
-44.92 -43.13
-90.44 -91.02
-29.62 -29.37
-30.99 -30.74
-39.19 -37.28
-39.51 -37.60
-39.63 -37.73
-38.07 -36.17
-39.43 -37.53
-40.29 -38.39
-53.55 -52.99
-88.92 -98.95 -94.25
-88.43 -98.46 -94.45
-85.55 -102.06 -98.25
-128.44 -125.59 -121.50
-83.92 -86.38 -92.10
-161.57 -175.37 -161.51
-51.32 -72.13 -72.60
-88.47 -92.89 -95.19
-38.24 -33.38 -32.53
-28.30 -32.21 -30.05
-38.92 -45.30 -46.08
-38.69 -59.52 -58.77
-38.31 -83.31 -83.44
-33.30 -33.58 -31.31
-38.37 -39.89 -47.55
-40.77 -49.66 -47.11
-26.67 -20.68 -23.04
-34.55 -31.30 -29.96
-73.93 -64.87 -63.38
-62.68 -49.78 -50.62
-17.66 -15.31 -17.27
-8.61
2.56
-8.30
-48.42 -46.36 -36.08
-95.72 -94.61 -93.20
-33.20 -29.95 -30.73
-34.17 -30.92 -31.62
-35.94 -35.42 -37.57
-40.18 -39.66 -38.93
-40.01 -39.49 -38.63
-38.48 -37.97 -38.66
-39.47 -38.95 -37.42
-41.55 -41.04 -38.61
-50.30 -54.73 -55.00
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TE 6
TR 7
TR 7
TR 7
TR 7
TR 7
TR 7
TR 7
TR 7
TR 7
TR 7
TR 7
TR 7
TR 7
TR 7
TR 7
TR 7
TE 7
TE 7
TE 7
TE 7
TE 7
TE 7
TE 7
TE 7
TE 7
ff
-57.37
-61.30
-57.26
-58.61
-45.77
-62.14
-63.00
TE 7
ff
ff
ff
hh
b
b
b
a
b
a
a
a
a
a
a
ii
-64.40
-60.84
-61.68
-7.28
-7.37
-13.50
-20.35
-27.03
-5.63
-1.71
-17.48
-25.53
-21.33
-17.92
-16.16
19.28
-62.22
-64.33
-65.18
-10.98
-5.45
-12.79
-17.92
-22.86
-2.35
-3.88
-19.59
-25.91
-28.91
-16.53
-21.17
17.70
-61.80
-60.76
-62.58
-3.07
-5.18
-11.14
-16.50
-21.83
-7.89
-10.87
-17.32
-23.17
-25.21
-19.57
-26.53
23.29
-61.24
-62.83
-64.66
-10.98
-5.59
-12.48
-17.38
-22.25
-2.94
-3.67
-19.78
-25.16
-28.91
-16.60
-22.30
16.93
-57.46
-53.43
-52.54
-6.37
-7.55
-13.60
-18.31
-23.02
-6.64
-2.78
-16.37
-20.35
-15.46
-17.82
-14.70
19.23
-62.55
-64.99
-64.11
-10.98
-2.34
-10.92
-16.53
-22.13
-3.83
-6.38
-19.24
-24.11
-28.91
-17.05
-21.37
21.08
-62.00
-64.00
-63.00
-10.98
-5.50
-11.35
-16.77
-22.71
-4.43
-5.67
-20.02
-25.36
-28.91
-17.33
-22.06
17.70
TE 7
TE 7
TE 7
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
10
Propionitrile
n-Propyl cyanide
Isopropyl cyanide
1,2-Dimethylhydrazine
1,1-Dimethylhydrazine
Tetramethyltetrazene
Methyl azide
Azoisopropane
Aziridine
Pryrrolidine
Piperidine
Cyclopentyl azide
Cyclobutylamine
Cyclopentyamine
Cyclohexylamine
Isobutylamine
Quinuclidine
2-Methylpiperidine
Pyrrole
Pyridine
Isoquinoline
Quinoxaline
Pyridazine
Pyrazole
trans-Diazene
N-Methylmethanimine
Guanidine
N-Benzylideneaniline
Tetrazole
Diisopropylamine
Hydrocyanic acid
Cyanogen
Malononitrile
Acrylonitrile
trans-2-Butenedinitrile
Tricyanoethylene
Dicyanacetylene
Hydrazine
Methylhydrazine
2,3-Diazabutadiene
Methyleneimine
Cyclohexyl azide
Diazirine
Dipropyldiazene
Pyrimidine
Pyrazine
2-Methylpyridine
3-Methylpyridine
4-Methylpyridine
2,3-Dimethylpyridine
2,4-Dimethylpyridine
2,5-Dimethylpyridine
a
a
a
a
a
a
f
a
a
a
a
f
a
a
a
a
a
a
a
a
jj
kk
a
ll
f
a
f
a
a
a
mm
a
nn
a
b
b
mm
mm
b
f
oo
f
pp
a
a
a
a
a
a
b
b
b
13.02
12.90
6.14
7.74
8.47
5.36
24.02
21.39
23.97
14.27
88.59
67.89
77.64
66.43
14.76
9.23
33.13
27.37
-10.43
-3.39
-19.03 -10.37
59.23
53.37
0.23
5.88
-22.68 -15.68
-31.87 -23.24
-25.23 -25.79
-8.22
-4.29
-23.15 -17.30
39.88
25.88
32.05
31.66
50.2
46.6
65.57
64.56
55.33
56.46
65.56
37.85
31.55
32.12
17.36
9.53
18.69
15.75
74.10
61.84
109.65
84.98
-25.558 -29.81
31.01
27.77
67.93
66.22
54.27
54.02
44.96
42.69
76.01
75.71
113.33 111.81
119.79 122.58
13.68
8.07
17.33
13.08
58.16
33.05
18
10
49.75
45.52
86.83
78.34
6.33
9.90
43.92
46.10
44.23
46.41
25.65
24.84
24.11
23.27
24.16
23.35
20.61
19.38
17.82
16.58
17.68
16.44
18.55
13.13
13.40
16.46
15.11
62.28
70.56
6.06
31.61
-11.38
-16.51
56.38
-0.89
-17.79
-24.60
-21.74
-13.00
-22.61
27.11
30.37
47.2
56.17
56.00
48.83
37.75
14.56
13.29
69.26
86.25
-31.92
32.95
77.47
64.44
50.16
85.99
126.86
128.05
20.67
17.90
57.00
21
50.09
91.68
5.54
37.97
39.32
21.15
20.86
20.78
12.21
11.62
11.67
11
12.71
7.75
6.31
19.69
15.28
68.24
65.43
6.74
32.57
-4.10
-10.45
54.37
8.80
-15.01
-23.05
-23.88
-5.06
-17.66
25.88
31.43
47.4
62.47
60.09
39.67
34.27
11.21
11.46
64.46
83.16
-31.18
25.75
66.85
54.34
43.46
77.65
115.28
124.08
13.24
15.83
43.68
13
46.86
92.07
9.38
45.14
46.49
23.86
23.57
23.49
16.57
15.97
16.03
13.77
8.93
11.33
15.10
18.14
47.84
67.27
2.64
25.09
-15.84
-19.03
51.49
-6.44
-22.47
-25.72
-18.81
-3.56
-21.47
32.45
28.82
45.3
52.79
43.61
45.40
31.85
16.44
12.64
70.04
53.84
-20.37
35.32
66.59
55.61
43.85
74.74
110.48
111.40
14.21
14.47
46.19
19
47.91
72.42
1.70
34.97
37.76
19.85
20.48
20.86
15.14
11.99
11.44
13.20
7.47
1.95
22.76
20.26
64.22
65.75
9.05
30.20
-2.63
-12.01
54.05
6.00
-14.69
-24.14
-25.84
-0.22
-19.99
25.88
34.69
47.8
58.30
64.70
41.97
35.98
17.54
8.04
61.54
80.86
-30.69
30.46
64.52
51.14
42.05
70.71
98.76
116.99
25.15
23.01
48.92
13
44.28
96.66
17.41
43.80
46.58
22.99
23.62
23.99
15.54
12.40
11.85
12.31
8.12
5.57
21.99
20.06
64.70
67.00
8.55
30.24
-0.81
-11.27
52.80
9.84
-13.13
-25.06
-23.58
-1.01
-20.18
25.88
33.55
48.9
57.43
66.52
42.88
36.00
18.53
8.00
60.60
79.95
-34.41
32.30
73.30
63.64
43.16
81.30
124.39
127.50
22.79
22.60
58.00
16
36.90
63.85
12.27
46.83
46.86
23.70
25.42
24.80
16.32
15.27
15.88
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TR 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
2,6-Dimethylpyridine
3,4-Dimethylpyridine
3,5-Dimethylpyridine
Benzotriazole
Indole
Aniline
Phenyl cyanide
Phenylhydrazine
Quinoline
Acridine
Phenazine
3,4-Benzoquinoline
5,6-Benzoquinoline
7,8-Benzoquinoline
Carbazole
Benzimidazole
Indazole
Imidazole
Formamide
Dimethylformamide
Pentanamide
Hexanamide
Urea
Oxamide
n-Propylcarbamate
Caprolactam
Nitromethane
Nitroethane
1-Nitropropane
2-Nitropropane
1-Nitrobutane
2-Nitrobutane
Nitric acid
Methyl nitrate
Ethyl nitrate
n-Propylnitrate
Isopropylnitrate
5-Methylisoxazole
3-Methylisoxazole
3,5-Dimethylisoxazole
3,4,5-Trimethylisoxazole
n-Butyl acetamide
Glycine
L-Alanine
L-Valine
L-Leucine
a.
b
b
b
a
a
a
a
jj
rr
ss
rr
tt
rr
uu
ll
ll
ll
vv
b
a
a
a
a
a
a
b
b
b
b
b
b
mm
b
b
b
b
b
b
b
b
b
b
ww
b
b
19.48
18.24
17.24
16.00
16.17
14.94
104.20
74.82
55.16
37.97
20.50
17.82
53.38
49.87
46.74
37.89
52.19
48.61
77.17
70.40
92.97
88.76
68.03
61.25
69.17
62.40
68.28
61.50
67.76
47.37
67.09
52.46
82.30
51.40
50.84
39.41
-44.76 -46.68
-35.7
-41.7
-70.17 -73.41
-77.03 -78.54
-44.95 -57.07
-81.96 -98.56
-103.75 -110.84
-60.56 -59.57
-9.93 -17.43
-16.77 -25.21
-23.60 -30.32
-21.63 -32.89
-30.41 -35.39
-28.16 -37.69
-37.46 -34.42
-31.32 -29.19
-37.27 -35.93
-44.02 -40.95
-42.13 -44.75
35.4
6.2
35.0
5.8
27.4
-2.2
19.5
-10.5
-66.99 -70.26
-98.13 -98.08
-100.59 -102.51
-110.86 -114.03
-117.33 -118.77
12.06
16.42
12.52
16.88
11.35
15.71
85.60
78.60
42.65
40.55
22.96
18.22
58.49
50.82
47.65
42.82
47.55
47.73
69.40
68.72
78.91
84.34
61.13
60.44
62.10
61.41
62.60
61.91
53.93
50.95
47.75
51.76
65.26
55.23
31.31
36.19
-41.82 -44.44
-44.6
-39.6
-65.90 -72.68
-71.33 -77.65
-47.00 -61.03
-80.90 -96.82
-99.80 -113.85
-58.62 -58.85
-15.94 -19.00
-21.40 -25.45
-26.77 -30.37
-27.10 -32.28
-32.14 -35.28
-31.82 -36.54
-38.01 -35.44
-32.42 -29.78
-36.38 -35.78
-41.62 -40.56
-42.10 -43.67
26.1
5.7
25.7
5.3
16.7
-2.0
7.4
-9.7
-68.18 -69.57
-93.82 -96.30
-98.22 -100.55
-107.67 -110.80
-113.82 -116.49
10.97
15.35
12.24
64.02
44.22
21.72
51.98
45.27
44.75
64.38
71.81
60.68
74.82
60.00
78.92
45.89
58.09
33.27
-39.38
-37.2
-60.88
-65.58
-44.85
-77.03
-99.05
-55.38
3.32
-3.31
-8.12
-6.34
-12.83
-10.11
-17.54
-12.43
-17.90
-22.61
-19.71
8.2
7.5
-3.5
-13.2
-62.14
-95.23
-97.23
-99.09
-105.11
11.37
14.03
15.75
16.74
12.64
17.40
72.50
80.19
34.33
37.41
21.23
20.81
48.25
51.55
48.11
48.49
47.31
47.93
63.63
65.46
74.00
80.86
59.92
57.48
60.83
55.86
59.24
59.85
40.37
50.10
38.94
43.43
51.34
58.08
29.64
31.76
-41.24 -44.50
-47.8
-45.8
-70.11
-69.37
-75.70 -78.37
-57.97 -58.74
-97.36 -96.23
-112.22 -112.67
-59.99 -58.84
-16.98 -17.86
-24.63 -24.38
-30.33 -29.98
-33.20 -33.21
-35.93 -34.39
-37.86 -39.11
-31.25 -32.10
-29.78 -29.11
-36.48 -36.83
-42.08 -41.56
-45.66 -45.64
10.3
3.6
9.6
4.8
-4.1
-4.3
-16.5
-4.8
-74.54 -72.82
-98.37 -93.72
-106.66 -99.12
-118.23 -108.78
-125.15 -116.34
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TE 8
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TR 9
TE 9
TE 9
TE 9
TE 9
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Population in the test (TE) or training (TR) sets for a given molecule used to determine the values of the
following equivalents sequentially: (1) Alkanes, C-C, C-H, Me, Iso, Neo, R3, R4, R5, R6, TOR, (2) Alkenes,
C=C, =C-H, =C-C=, =CR2, =C=C, (3) Alkynes, C≡C, ≡C-H, (4) Aromatics, aC-aC, aC-H, # Sub, (5) Alcohols
and ethers, C-O, O-H, MeO, IsoO, NeoO, OCCO, OCO, OC1O, OC2O, (6) Carbonyl containing compounds,
C=O, sp2 C-O, acidO-H, H-C=O, MeO2, IsoO2, NeoO2, cC-C=O, (7) Peroxides and oxyaromatics, O-O, OaC, aO-aC, (8) Amines and nitriles, C-N, C=N, C≡N, N-N, N=N, N3, N-H, =N-H, aC-aN, aN-aN, aN-aN(H),
aN-H, N-Me, N-Iso, N-Neo, SecN, TerN, (9) Amides and nitro containing compounds, N(=O)2, aN-O, N-O,
(O)=C-N.
15
15