Average Errors in ΔHf (Kcal.mol-1)  (home)

Averages (kcal/mol)

HF-631G B3LYP AM1 PM3 PM6
Median 5.10 3.75 6.63 4.60 3.26
AUE 7.37 5.19 10.01 6.26 4.44
RMS 10.68 7.42 14.69 9.49 6.23

AUE: Average Unsigned Error
RMS: Root-Mean-Square error

This analysis uses 1373 compounds of the elements H, C, N, O, F, P, S, Cl, and Br, only.  The 6-31G(d) basis set for these elements was used.

Individual Species used in Preparing this Graph
(in order of empirical formula)

Calculated error for various methods

Mol. No.

Molecule

Exp. H.o.F

HF 6-31G

B3LYP

AM1

PM3

PM6

1

Methane

-17.9

6.6

-1.2

6.6

4.9

5.6

2

Acetylene

54.3

9.2

7.6

9.2

-3.6

2.4

3

Ethylene

12.5

5.8

0.8

5.8

4.2

3.3

4

Methylmethylene

90.3

-3.1

-0.2

-3.1

-1.7

-10.0

5

Ethane

-20.2

3.7

-3.3

3.7

2.1

4.4

6

Propyne

44.4

5.8

3.3

5.8

-4.2

1.0

7

Allene

45.6

6.6

-0.7

6.6

1.4

-8.1

8

Cyclopropene

66.2

9.9

3.0

9.9

1.9

-5.3

9

Allyl

40.0

-10.5

-1.7

-10.5

-0.4

-2.1

10

Propene

4.9

4.2

-1.2

4.2

1.5

0.7

11

Cyclopropane

12.7

4.3

-1.3

4.3

3.5

-1.5

12

Propane

-24.8

2.2

-4.4

2.2

1.2

3.9

13

Diacetylene

113.0

5.1

2.5

5.1

-10.6

-2.1

14

Vinylacetylene

72.8

2.5

0.1

2.5

-6.5

-3.7

15

1,3-Butadiene

26.0

5.3

0.4

5.3

5.0

2.5

16

2-Butyne

34.7

3.1

-0.1

3.1

-5.0

0.4

17

Cyclobutene

37.5

6.4

0.8

6.4

0.2

-3.7

18

1,2-Butadiene

38.8

5.2

-2.2

5.2

-0.9

-8.7

19

1-Butyne

39.5

4.7

2.7

4.7

-3.9

1.7

20

Methylenecyclopropane

47.9

3.7

-3.0

3.7

-3.4

-12.1

21

Bicyclobutane

51.9

9.5

2.1

9.5

17.3

7.6

22

Methyl cyclopropene

58.2

6.8

-0.7

6.8

-0.9

-8.1

23

Isobutene

-4.3

4.7

-1.3

4.7

0.9

-0.8

24

trans-2-Butene

-3.0

3.5

-2.3

3.5

-0.8

-0.5

25

cis-2-Butene

-1.9

5.8

-0.2

5.8

-0.7

-0.6

26

1-Butene

-0.2

5.6

0.7

5.6

1.9

1.4

27

Cyclobutane

6.8

2.9

-2.7

2.9

-10.6

-10.3

28

Isobutane

-32.4

3.5

-2.9

3.5

2.8

4.9

29

n-Butane

-30.4

1.8

-4.4

1.8

1.2

4.3

30

Cyclopentadiene

32.1

6.4

1.6

6.4

-0.4

0.0

31

Cyclopentene

8.3

3.0

-0.5

3.0

-5.3

-3.2

32

Isoprene

18.0

7.9

3.0

7.9

4.1

1.3

33

1,trans-3-Pentadiene

18.1

7.3

2.3

7.3

3.1

1.0

34

1,cis-3-Pentadiene

19.1

5.0

-0.7

5.0

1.9

0.4

35

1,4-Pentadiene

25.3

3.8

0.6

3.8

1.2

-1.9

36

Methylene cyclobutane

29.1

3.8

-1.4

3.8

-9.5

-14.0

37

Bicyclo(2.1.0)-pentane

37.3

5.3

-0.4

5.3

0.4

-5.8

38

Spiropentane

44.3

4.0

-1.9

4.0

-1.3

-11.1

39

1,2-Dimethyl cyclopropene

46.4

8.0

0.0

8.0

0.2

-6.1

40

Cyclopentane

-18.3

1.3

-2.9

1.3

-5.7

-1.5

41

2-Methyl-2-butene

-9.9

5.8

-0.9

5.8

-2.3

-2.4

42

trans-2-Pentene

-7.9

2.5

-2.9

2.5

-0.9

0.0

43

cis-2-Pentene

-6.1

3.5

-3.2

3.5

-1.6

-1.0

44

cis-Dimethylcyclopropane

1.3

2.5

-3.4

2.5

0.1

-3.5

45

Neopentane

-40.3

5.4

-0.8

5.4

4.4

5.3

46

n-Pentane

-35.1

0.6

-5.2

0.6

0.6

4.1

47

Benzene

19.8

1.2

-3.0

1.2

3.6

4.4

48

Fulvene

47.5

10.4

5.3

10.4

8.6

6.2

49

1,4-Cyclohexadiene

25.0

3.1

0.9

3.1

-5.6

-6.3

50

1,3-Cyclohexadiene

25.4

3.8

0.2

3.8

-5.1

-5.7

51

(E)-1,3,5-Hexatriene

40.1

3.9

-1.7

3.9

4.9

1.1

52

(Z)-1,3,5-Hexatriene

41.1

4.9

-0.8

4.9

4.5

1.0

53

Cyclohexene

-1.1

1.3

-1.6

1.3

-3.9

-2.9

54

1-Methyl cyclopentene

-1.1

2.4

-1.6

2.4

-6.1

-4.5

55

3-Methyl cyclopentene

2.3

2.1

-1.2

2.1

-5.0

-3.5

56

4-Methyl cyclopentene

3.5

1.0

-2.3

1.0

-6.6

-5.0

57

1,2-Dimethylcyclobutene

19.8

2.3

-4.4

2.3

-3.7

-7.8

58

1,5-Hexadiene

20.1

2.9

0.1

2.9

0.9

-1.7

59

Bicyclopropyl

30.9

5.3

0.9

5.3

5.1

-5.9

60

Cyclohexane

-29.5

0.4

-3.3

0.4

-1.6

2.0

61

2,3-Dimethyl-2-butene

-16.8

7.3

-1.1

7.3

-5.2

-2.9

62

2,3-Dimethyl-1-butene

-15.7

6.7

0.8

6.7

3.3

2.0

63

3-Methyl-2-pentene

-14.8

5.1

-2.3

5.1

-0.8

-1.3

64

4-Methyl-1-pentene

-11.8

3.2

-1.3

3.2

2.5

1.9

65

1-Hexene

-10.1

1.4

-2.8

1.4

1.0

1.3

66

3-Methyl pentane

-41.1

2.9

-3.4

2.9

1.9

5.4

67

n-Hexane

-39.9

-0.5

-6.0

-0.5

-0.1

3.9

68

Toluene

12.0

1.7

-3.4

1.7

2.0

2.2

69

Cycloheptatriene

43.2

6.7

1.2

6.7

-0.8

-5.8

70

Norbornadiene

59.7

9.0

5.0

9.0

-1.0

-2.7

71

1-Methyl cyclohexene

-19.4

11.0

7.4

11.0

4.9

5.4

72

Norbornane

-12.4

2.4

0.1

2.4

-1.4

1.8

73

1,2-Dimethyl cyclopentene

-9.9

2.9

-1.9

2.9

-7.1

-4.9

74

1-Ethyl cyclopentene

-6.0

2.0

-1.7

2.0

-5.4

-3.3

75

Methyl-cyclohexane

-37.0

1.4

-2.3

1.4

0.0

2.8

76

1,1-Dimethyl cyclopentane

-33.1

4.2

0.1

4.2

-2.9

-0.6

77

1,2-trans-Dimethyl cyclopentane

-32.7

2.5

-1.6

2.5

-3.3

-0.6

78

1,3-cis-Dimethyl cyclopentane

-31.9

1.6

-2.4

1.6

-4.1

-1.6

79

1,2-cis-Dimethyl cyclopentane

-31.0

2.9

-1.2

2.9

-3.0

0.0

80

Ethyl cyclopentane

-30.4

1.2

-2.5

1.2

-4.6

-0.9

81

1-Heptene

-14.9

0.2

-3.5

0.2

0.3

1.1

82

2,2-Dimethyl pentane

-49.3

5.2

-0.8

5.2

3.9

6.2

83

2,2,3-Trimethyl butane

-48.7

7.9

1.0

7.9

4.9

6.8

84

2,4-Dimethyl pentane

-48.3

6.8

-0.2

6.8

3.2

5.8

85

3,3-Dimethyl pentane

-48.2

6.7

0.1

6.7

5.3

7.4

86

2,3-Dimethyl pentane

-47.6

5.6

-0.8

5.6

4.2

7.3

87

2-Methyl hexane

-46.6

1.2

-4.4

1.2

1.1

4.9

88

3-Methyl hexane

-46.0

1.9

-4.0

1.9

1.3

5.2

89

3-Ethyl pentane

-45.3

4.6

-1.8

4.6

1.0

5.9

90

n-Heptane

-44.9

-1.5

-6.6

-1.5

-0.6

3.8

91

Styrene

35.3

2.4

-2.2

2.4

3.8

3.0

92

Cyclooctatetraene

70.7

5.4

3.1

5.4

-4.1

-12.3

93

Cubane

148.7

9.2

2.3

9.2

-35.0

-42.2

94

m-Xylene

4.1

2.1

-3.7

2.1

0.6

-0.2

95

p-Xylene

4.3

2.0

-3.8

2.0

0.4

0.4

96

o-Xylene

4.6

2.3

-3.8

2.3

0.9

1.2

97

Ethylbenzene

7.2

0.6

-4.0

0.6

2.2

3.0

98

1,5-Cyclooctadiene

13.7

17.1

13.3

17.1

3.1

-0.9

99

4-Vinyl cyclohexene

16.6

2.9

1.7

2.9

-1.9

-4.4

100

Bicyclo(2.2.2)-octane

-24.1

3.3

1.4

3.3

-3.8

-1.4

101

2,5-Dimethyl 2,4-hexadiene

-4.6

5.5

-2.9

5.5

-3.9

-4.6

102

3,4-Dimethyl-(Z,Z)-2,4-hexadiene

-0.9

5.7

-0.7

5.7

-3.9

-6.1

103

3,4-Dimethyl-(E,E)-2,4-hexadiene

-0.5

7.4

-0.9

7.4

-3.8

-5.8

104

3,4-Dimethyl-(E,Z)-2,4-hexadiene

0.7

5.2

-1.7

5.2

-5.1

-7.4

105

4-Octyne

14.4

-0.7

-2.1

-0.7

-4.6

1.5

106

3-Octyne

14.9

-1.1

-2.5

-1.1

-5.2

1.3

107

2-Octyne

15.2

-1.4

-2.9

-1.4

-6.4

0.3

108

1-Octyne

19.3

0.9

0.5

0.9

-5.4

1.6

109

Ethylcyclohexane

-41.1

0.8

-2.8

0.8

-0.8

2.8

110

1-Octene

-19.8

-0.8

-4.2

-0.8

-0.2

1.0

111

2,2,3,3-Tetramethyl butane

-54.0

11.8

4.5

11.8

6.6

7.4

112

2,2-Dimethyl hexane

-53.7

3.7

-2.0

3.7

2.8

5.6

113

2,2,4-Trimethyl pentane

-53.6

7.4

0.4

7.4

3.0

5.4

114

2,5-Dimethyl hexane

-53.2

2.9

-2.7

2.9

2.4

5.8

115

3,3-Dimethyl hexane

-52.6

5.5

-0.8

5.5

3.6

6.7

116

2,4-Dimethyl hexane

-52.4

3.4

-2.5

3.4

2.0

5.9

117

2,3,4-Trimethyl pentane

-52.0

8.2

1.4

8.2

4.4

7.5

118

2,2,3-Trimethyl pentane

-51.7

6.9

0.0

6.9

2.9

5.6

119

2-Methyl heptane

-51.5

0.1

-5.0

0.1

0.6

4.8

120

3-Ethyl-3-methyl pentane

-51.4

9.3

2.1

9.3

4.4

8.6

121

2,3-Dimethyl hexane

-51.1

3.2

-2.8

3.2

2.3

5.7

122

3,4-Dimethyl hexane

-50.9

5.8

-0.9

5.8

1.9

6.5

123

3-Methyl heptane

-50.8

0.9

-4.6

0.9

0.7

5.1

124

4-Methyl heptane

-50.7

0.9

-4.7

0.9

0.6

4.9

125

3-Ethyl-2-methyl pentane

-50.5

6.6

-0.1

6.6

1.3

6.6

126

3-Ethyl hexane

-50.4

3.8

-2.2

3.8

2.3

5.9

127

n-Octane

-49.9

-2.4

-7.1

-2.4

-1.0

3.8

128

alpha-Methyl styrene

28.3

2.7

-2.2

2.7

2.6

0.0

129

Cyclopropyl benzene

36.0

3.9

0.3

3.9

6.2

0.4

130

1,3,5-Trimethyl cyclohexane

-51.5

3.0

-0.5

3.0

2.9

4.3

131

cis-cis-trans-1,3,5-Trimethyl cyclohexane

-49.4

3.2

-0.5

3.2

1.9

3.4

132

3,3-Diethylpentane

-55.4

8.0

0.9

8.0

3.7

8.2

133

n-Nonane

-54.7

-3.5

-7.8

-3.5

-1.6

3.6

134

Naphthalene

36.1

0.1

-4.9

0.1

4.5

4.0

135

Azulene

73.5

8.1

-8.1

8.1

7.7

2.7

136

2a,4a,6a,6b-Tetrahydrocyclopentapentalene

53.1

11.5

13.9

11.5

-4.7

-5.9

137

1-Butynl benzene

59.4

0.6

-1.2

0.6

0.0

3.3

138

Tricyclo[6.2.0.0]deca-1(8),2,6-triene

74.0

3.6

-4.3

3.6

-2.6

-11.8

139

Bulvalene

79.9

11.1

7.4

11.1

-3.1

-17.8

140

Diisopropenyldiacetylene

118.1

5.0

-1.0

5.0

-3.4

-3.0

141

1,4-Dicyclopropylbuta-1,3-diyne

134.3

7.9

4.5

7.9

4.0

-2.8

142

Tetralin

6.2

-0.2

-3.4

-0.2

-2.3

-2.0

143

Dispiro[2.2.2.2]deca-4,9-diene

72.3

2.2

-1.1

2.2

-1.2

-16.1

144

1,2,6,7-Cyclodecatetraene

85.1

10.3

2.5

10.3

-5.5

-23.8

145

1,2,4,5-Tetramethylbenzene

-11.3

4.1

-3.9

4.1

-1.3

-1.0

146

1,2,3,5-Tetramethyl benzene

-10.3

6.5

-1.9

6.5

-1.9

-2.0

147

1,2,3,4-Tetramethyl benzene

-8.6

5.3

-3.2

5.3

-2.7

-1.8

148

tert-Butyl benzene

-5.4

5.3

0.1

5.3

5.6

5.5

149

(2-Methylpropyl) benzene

-5.2

1.3

-3.0

1.3

3.8

4.0

150

(1-Methylpropyl) benzene

-4.2

2.1

-2.5

2.1

4.0

4.8

151

Tetrahydrotriquinacene

3.0

4.8

5.5

4.8

-10.5

-8.5

152

1,2,3,4-Tetramethylfulvene

19.9

3.9

-3.9

3.9

-2.6

-5.1

153

Adamantane

-31.9

2.3

3.0

2.3

-2.9

-1.3

154

Perhydrotriquinacene

-24.5

4.8

4.5

4.8

-10.7

-6.8

155

Camphene

-6.8

11.2

8.6

11.2

5.0

3.1

156

1,2,3,4,5-Pentamethyl-1,3-cyclopentadiene

-5.9

4.7

-2.6

4.7

-6.2

-6.0

157

trans-Decalin

-43.5

0.8

-0.5

0.8

-1.1

1.3

158

cis-Decalin

-40.5

9.6

7.8

9.6

3.2

4.3

159

Spiro(4-5)decane

-34.7

0.8

-1.0

0.8

-7.8

-4.6

160

4-Methyl-1-(1-methylethyl)-cyclohexene

-26.6

2.3

-1.2

2.3

-3.0

-3.0

161

1-Methyl-4-(1-methylethyl)-cyclohexene

-26.5

7.1

2.9

7.1

-1.2

-3.1

162

Butyl cyclohexane

-51.0

-1.1

-3.9

-1.1

-1.9

2.6

163

Pentyl cyclopentane

-45.2

-1.7

-4.4

-1.7

-6.2

-1.2

164

(E)-2,2,5,5-Tetramethyl-3-hexene

-39.9

11.4

2.4

11.4

6.0

4.1

165

(Z)-2,2,5,5-Tetramethyl-3-hexene

-30.3

10.9

4.2

10.9

1.0

0.1

166

1-Decene

-29.8

-2.7

-5.3

-2.7

-1.1

1.0

167

2,2,5,5-Tetramethylhexane

-68.0

8.6

2.8

8.6

6.3

7.9

168

3,3,4,4-Tetramethylhexane

-63.5

17.1

8.7

17.1

7.6

11.4

169

n-Decane

-59.7

-4.5

-8.4

-4.5

-2.0

3.6

170

Pentamethylbenzene

-16.1

7.9

0.2

7.9

-3.2

-2.0

171

Pentyl cyclohexane

-55.9

-2.1

-4.5

-2.1

-2.4

2.5

172

1,1,4-Trimethylcycloheptane

-50.3

9.7

4.1

9.7

1.5

1.6

173

Hexyl cyclopentane

-50.1

-2.8

-5.0

-2.8

-6.7

-1.3

174

Undecane

-64.6

-5.5

-9.0

-5.5

-2.6

3.6

175

Acenaphthylene

61.6

4.9

-1.6

4.9

11.4

8.8

176

Biphenylene

100.5

3.2

-5.3

3.2

9.2

-2.1

177

Acenaphthene

37.4

0.9

-4.1

0.9

1.3

-0.5

178

Biphenyl

43.5

-1.2

-4.7

-1.2

4.4

3.5

179

Hexamethylbenzene

-18.5

13.2

-1.1

13.2

-7.2

-5.4

180

Hexylcyclohexane

-60.8

-3.1

-5.1

-3.1

-2.9

2.4

181

n-Duodecane

-69.2

-6.7

-9.9

-6.7

-3.3

3.2

182

Fluorene

41.8

3.2

-0.8

3.2

7.0

5.9

183

Tridecane

-74.5

-7.5

-10.2

-7.5

-3.6

3.4

184

Tri-t-butylmethane

-56.2

30.4

16.2

30.4

6.1

4.0

185

Phenanthrene

49.5

0.0

-5.2

0.0

5.4

4.8

186

Anthracene

55.2

1.2

-5.8

1.2

6.3

4.3

187

Diphenylethyne

92.0

2.1

0.3

2.1

6.1

7.7

188

9-Methyl-9H-fluorene

35.4

3.6

-0.2

3.6

8.7

7.3

189

9,10-Dihydro-phenanthrene

37.1

0.1

-3.6

0.1

0.9

-0.3

190

Stilbene

53.4

3.9

-1.0

3.9

7.6

7.3

191

Octalene

131.8

5.1

1.2

5.1

-11.2

-28.5

192

1,2,3,4-Tetrahydrophenanthrene

22.1

0.2

-3.9

0.2

0.1

-0.5

193

4,4'-Dimethylbiphenyl

26.6

0.9

-4.3

0.9

2.6

0.6

194

Bibenzyl

32.4

3.4

0.4

3.4

7.2

6.0

195

1,4,5,8-Tetramethynaphthalene

19.5

8.4

-2.9

8.4

-2.6

-4.2

196

1,2,3,4,5,6,7,8-Octahydro-anthracene

-8.9

0.0

-2.2

0.0

-6.5

-6.5

197

Diadamantane

-34.9

2.8

7.5

2.8

-3.8

-5.1

198

1,3,5,7-Tetrahydroadamantane

-68.0

10.6

10.9

10.6

7.9

2.8

199

Octylcyclohexane

-70.7

-5.1

-6.4

-5.1

-3.9

2.3

200

n-Nonylcyclopentane

-64.9

-5.8

-6.8

-5.8

-8.2

-1.6

201

Cyclotetradecane

-57.2

-0.7

-5.3

-0.7

-13.8

-7.3

202

(E)-3,4-Di-tert-butyl-3-hexene

-40.2

21.0

8.4

21.0

-7.0

-5.9

203

Tetradecane

-79.4

-8.5

-10.8

-8.5

-4.1

3.3

204

3,3,4,4-Tetraethylhexane

-63.5

22.0

9.8

22.0

-0.2

7.1

205

Octamethylhexane

-59.4

30.9

15.9

30.9

4.8

4.6

206

4-Methylphenanthrene

46.8

3.6

-3.8

3.6

5.5

3.1

207

4-Methyldiadamantane

-43.5

4.4

9.0

4.4

-1.5

-4.5

208

6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-Indene

-41.7

23.6

19.1

23.6

18.6

17.3

209

1-Methyldiadamantane

-39.9

4.4

8.4

4.4

-3.1

-6.0

210

3-Methyladamantane

-37.6

1.6

5.8

1.6

-5.4

-7.3

211

n-Nonylcyclohexane

-75.6

-6.1

-7.0

-6.1

-4.5

2.2

212

Pentadecane

-84.8

-9.0

-10.9

-9.0

-4.1

3.8

213

Pyrene

53.9

1.1

-5.3

1.1

10.0

7.5

214

Fluoranthene

69.8

-0.7

-6.8

-0.7

10.0

6.9

215

4,5,9,10-Tetrahydropyrene

21.6

8.9

5.9

8.9

6.9

3.5

216

2,7-Dimethylphenanthrene

34.2

-0.4

-6.9

-0.4

1.8

0.0

217

9,10-Dimethylphenanthrene

40.0

1.9

-6.2

1.9

-0.9

-0.4

218

[2.2]Metacyclophane

40.7

23.2

14.1

23.2

11.8

-1.9

219

(2.2)Metaparacyclophane

52.2

10.7

1.6

10.7

2.7

-5.7

220

[2.2]Paracyclophane

58.5

18.0

6.5

18.0

1.9

-7.5

221

1,2,3,6,7,8-Hexahydropyrene

9.7

10.7

10.7

10.7

-0.3

-4.0

222

Tricyclo[8.2.2.2]-hexadecane

-36.4

26.4

20.1

26.4

-3.3

-6.4

223

Decylcyclohexane

-80.5

-7.1

-7.6

-7.1

-5.0

2.1

224

n-Undecylcyclopentane

-74.7

-7.8

-8.0

-7.8

-9.2

-1.7

225

1-Hexadecene

-59.4

-8.7

-9.0

-8.7

-4.1

0.6

226

Undecylcyclohexane

-85.4

-8.1

-8.2

-8.1

-5.5

2.0

227

n-Dodecylcyclopentane

-79.6

-8.8

-8.6

-8.8

-9.7

-1.8

228

Heptadecane

-94.2

-11.5

-12.6

-11.5

-5.6

3.1

229

p-Terphenyl

66.6

-3.1

-6.0

-3.1

5.8

3.3

230

3,4,5,6-Tetramethylphenanthrene

38.3

4.6

-7.7

4.6

-3.1

-7.7

231

2,5-Diphenyl-1,5-hexadiene

68.0

2.1

-0.4

2.1

2.8

-3.2

232

[3.3]Paracyclophane

30.9

4.8

-1.3

4.8

-1.3

-7.3

233

1,1'-(1,1,2,2-Tetramethyl-1,2-ethanediyl)bis-benzene

13.7

15.8

9.2

15.8

14.0

9.1

234

Dodecylcyclohexane

-90.4

-9.1

-8.8

-9.1

-6.0

2.0

235

n-Tridecylcyclopentane

-84.6

-9.8

-9.2

-9.8

-10.2

-1.9

236

Octadecane

-99.1

-12.5

-13.3

-12.5

-6.1

3.0

237

1,1,2,2-Tetra-t-butylethane

-59.9

37.7

18.4

37.7

-1.4

0.3

238

2,6-Diphenyl-1,6-heptadiene

61.9

1.2

-0.5

1.2

3.0

-1.6

239

n-Tridecylcyclohexane

-95.3

-10.1

-9.4

-10.1

-6.5

1.9

240

n-Tetradecylcyclopentane

-89.5

-10.8

-9.9

-10.8

-10.7

-1.9

241

Nonadecane

-104.0

-13.5

-13.9

-13.5

-6.6

2.9

242

9,10-Dihydro-9,10[1',2']benzanthracene

76.9

6.9

4.5

6.9

7.9

3.2

243

3,9-Dimethylbenz[a]anthracene

45.1

6.6

-1.2

6.6

10.2

7.0

244

5,6-Dimethyl chrysene

62.7

3.0

-6.9

3.0

-0.9

-2.4

245

9,10-Dimethyl-1,2-benzanthracene

66.3

4.3

-6.8

4.3

0.5

-2.6

246

1,3,5-Tris(t-butyl) pentalene

3.4

21.3

13.9

21.3

17.7

7.4

247

Hexacyclopropylethane

111.5

43.8

35.8

43.8

30.4

-10.8

248

Tetra-tert-butyltetrahedrane

6.2

32.5

22.0

32.5

34.1

9.5

249

meso-3,4-Dicyclohexyl-2,5-dimethylhexane

-71.6

0.9

-3.3

0.9

-14.7

-8.9

250

Tetradecylcyclohexane

-100.2

-11.1

-10.0

-11.1

-7.0

1.8

251

Eicosane

-108.9

-14.5

-14.5

-14.5

-7.1

2.9

252

1,8-Paracyclophane

6.9

8.6

4.5

8.6

4.8

2.3

253

Pentadecylcyclohexane

-105.1

-11.0

-9.6

-11.0

-7.0

2.4

254

Hexadecylcyclopentane

-99.3

-10.9

-9.5

-10.9

-12.0

-1.2

255

1,1'-Diphenyl-1,1'-bicyclopentyl

26.6

16.4

13.0

16.4

1.9

0.4

256

DL-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetramethyl hexane

-50.4

33.2

25.8

33.2

2.3

-2.4

257

Meso-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetramethyl hexane

-58.4

39.6

32.5

39.6

11.3

6.5

258

n-Hexadecylcyclohexane

-110.1

-13.1

-11.2

-13.1

-8.0

1.6

259

p-Quaterphenyl

91.4

-6.7

-9.0

-6.7

5.5

1.3

260

1,1'-Diphenyl-1,1'-bicyclohexyl

10.4

13.8

9.9

13.8

6.9

2.9

261

6,6'-Paracyclophane

-18.5

7.4

5.8

7.4

6.1

6.6

262

Tetraphenylmethane

93.9

14.5

10.3

14.5

20.7

11.1

263

9,9'-Bi-9H-fluorene

78.9

18.6

17.1

18.6

31.0

24.3

264

1,1,2,2-Tetraphenylethane

85.4

5.9

5.3

5.9

14.8

9.9

265

1,1,1,2-Tetraphenylethane

87.3

13.9

10.5

13.9

20.1

11.5

266

2,3-Dimethyl-2,3-bis(4-t-butylphenyl)butane

-33.3

19.8

11.5

19.8

14.5

8.1

267

11-n-butyl docosane

-141.8

-11.5

-10.5

-11.5

-6.1

6.9

268

5-n-butyl docosane

-140.4

-12.9

-11.9

-12.9

-7.5

5.5

269

9,9'-Dimethyl-9,9'-bifluorene

77.4

22.4

17.5

22.4

31.2

19.8

270

1,1-Diphenyl-1,1-bicyclooctyl

16.6

28.1

19.5

28.1

6.5

-1.3

271

11-Decyl heneicosane

-167.3

-16.9

-14.0

-16.9

-8.5

6.8

272

2,4,5,7-Tetramethyl-4,5-bis(4-t-butylphenyl) octane

-60.6

30.5

20.2

30.5

17.4

9.3

273

Dotriacontane

-166.5

-28.1

-23.5

-28.1

-14.8

0.4

274

4,5-Dipropyl-4,5-bis(4-t-butylphenyl) octane

-50.8

16.7

5.1

16.7

5.9

-1.5

275

Water

-57.8

15.5

13.9

15.5

4.4

3.5

276

Carbon monoxide

-26.4

-6.7

5.1

-6.7

6.7

12.7

277

Formaldehyde

-26.0

1.2

0.3

1.2

-8.2

5.3

278

Methanol

-48.1

6.1

3.8

6.1

-3.8

-0.2

279

Ketene

-11.4

2.5

0.0

2.5

2.2

-7.1

280

Acetaldehyde

-39.7

-0.4

-1.4

-0.4

-4.5

1.5

281

Ethylene oxide

-12.6

3.0

-1.1

3.0

4.4

2.5

282

Ethanol

-56.2

4.8

2.8

4.8

-0.7

1.3

283

Dimethyl ether

-44.0

-0.5

-3.9

-0.5

-4.4

-1.8

284

Acetone

-52.0

-1.3

-2.2

-1.3

-1.4

-2.4

285

Propanal

-45.5

-0.4

-0.9

-0.4

-3.9

3.0

286

Trimethylene oxide

-19.3

-0.9

-3.1

-0.9

-7.5

-9.8

287

Isopropanol

-65.1

4.8

2.5

4.8

-0.7

-2.1

288

Propanol

-61.2

3.7

1.7

3.7

-2.5

-0.2

289

Methyl ethyl ether

-51.7

-2.2

-5.2

-2.2

-1.3

-0.5

290

Furan

-8.3

4.5

-0.9

4.5

4.2

0.0

291

Acetyl acetylene

15.6

3.3

5.1

3.3

-6.8

0.4

292

Crotonaldehyde

-24.0

-3.0

-2.5

-3.0

-5.0

0.9

293

2,3-Dihydrofuran

-17.3

-0.5

-2.6

-0.5

-7.6

-10.0

294

Divinyl ether

-3.3

2.9

-0.6

2.9

2.5

-4.0

295

Methyl ethyl ketone

-57.1

-2.8

-3.3

-2.8

-0.4

-0.4

296

Isobutanal

-51.6

-0.6

-1.0

-0.6

-3.2

4.0

297

Butanal

-48.9

-3.0

-3.2

-3.0

-5.9

1.5

298

Tetrahydrofuran

-44.0

-2.3

-3.0

-2.3

-7.4

-7.4

299

t-Butanol

-74.7

6.2

4.1

6.2

3.4

-0.4

300

Diethyl ether

-60.3

0.2

-3.0

0.2

0.6

-1.2

301

Cyclopentanone

-46.0

-4.3

-2.8

-4.3

-9.2

-7.9

302

Diethyl ketone

-61.6

-4.8

-4.9

-4.8

0.0

1.3

303

Tetrahydropyran

-53.4

-3.1

-4.0

-3.1

-4.1

-5.0

304

t-Butyl methyl ether

-67.8

1.2

-2.1

1.2

3.6

-2.0

305

Phenol

-23.0

4.2

2.0

4.2

1.3

1.9

306

Cyclohexanone

-54.0

-5.3

-3.3

-5.3

-6.2

-5.8

307

Di-isopropyl ether

-76.3

1.4

-1.6

1.4

6.2

-0.8

308

Benzaldehyde

-8.8

-4.9

-4.6

-4.9

-1.9

5.8

309

m-Cresol

-31.9

5.4

2.6

5.4

0.9

-0.1

310

o-Cresol

-30.7

4.2

1.0

4.2

1.0

1.5

311

p-Cresol

-29.9

4.1

1.1

4.1

-1.1

-0.2

312

Anisole

-17.3

-1.5

-4.7

-1.5

2.7

0.4

313

2-Norbornanone

-40.8

-1.0

2.2

-1.0

-2.4

-0.9

314

Norbornan-7-one

-32.0

-4.4

-1.6

-4.4

-8.8

-6.9

315

cis-2,3-Epoxybicyclo[2.2.1]heptane

-12.9

5.3

3.9

5.3

13.7

9.1

316

2-Methyl-5-hexen-3-yn-2-ol

11.0

3.9

5.3

3.9

-4.1

-5.7

317

Cycloheptanone

-59.3

0.8

2.2

0.8

-0.9

-1.8

318

Bicyclo[2.2.1]heptan-7-ol

-52.0

5.8

7.4

5.8

-3.9

-2.5

319

1-Methoxy cyclohexene

-38.5

-4.2

-5.7

-4.2

-5.3

-8.7

320

cis-1,2-Epoxycycloheptane

-36.4

4.5

2.3

4.5

7.6

2.8

321

Methyl neopentyl ketone

-76.6

1.1

0.7

1.1

9.1

0.4

322

t-Butyl ethyl ketone

-75.0

-0.4

-0.7

-0.4

3.3

4.2

323

2,4-Dimethyl 3-pentanone

-74.4

-2.2

-2.1

-2.2

2.7

4.2

324

3,3-Dimethyl-2-pentanone

-72.6

0.8

-0.3

0.8

1.5

1.2

325

2-Methyl cis-cyclohexanol

-71.9

0.7

1.2

0.7

-2.7

-5.8

326

4-Heptanone

-71.3

-6.8

-6.1

-6.8

-1.3

-0.1

327

Heptanal

-63.1

-6.0

-4.9

-6.0

-7.8

0.7

328

t-Butyl isopropyl ether

-85.5

2.8

-0.1

2.8

10.7

0.8

329

n-Heptanol

-81.2

0.1

0.2

0.1

-2.7

1.2

330

Benzofuran

3.3

1.1

-3.7

1.1

8.6

4.8

331

Acetophenone

-20.7

-4.1

-3.8

-4.1

2.9

2.9

332

2,3-Dihydro-benzofuran

-11.1

-3.7

-5.5

-3.7

-2.7

-5.2

333

1-Phenylethenol

-11.0

7.7

5.6

7.7

6.4

2.9

334

1,3-Dihydro isobenzofuran

-7.2

-3.9

-4.0

-3.9

-6.0

-7.6

335

2,4-Dimethyl phenol

-39.0

7.9

3.6

7.9

-1.3

0.3

336

2,5-Dimethyl phenol

-38.7

7.0

3.0

7.0

-1.6

-1.1

337

2,6-Dimethyl phenol

-38.7

7.2

2.7

7.2

-0.1

1.1

338

3,5-Dimethyl phenol

-38.6

4.3

1.1

4.3

-1.8

-4.4

339

2,3-Dimethyl phenol

-37.6

7.0

2.5

7.0

-1.8

-1.3

340

3,4-Dimethyl phenol

-37.4

4.6

0.7

4.6

-2.3

-1.6

341

3-Ethyl phenol

-34.9

3.8

1.2

3.8

0.3

-0.2

342

2-Ethyl phenol

-34.7

3.8

0.7

3.8

1.6

1.7

343

4-Ethyl phenol

-34.5

4.2

1.3

4.2

-0.1

1.0

344

Phenetole

-26.3

0.0

-3.3

0.0

5.8

1.4

345

Ethoxybenzene

-24.3

-3.8

-6.7

-3.8

5.1

0.5

346

Benzyl alcohol

-22.6

-2.6

-2.4

-2.6

-6.2

-5.2

347

cis-Bicyclo[3.3.0]-octan-2-one

-55.0

2.1

5.7

2.1

-7.0

-5.2

348

Bicyclo[3.2.1]octan-3-one

-52.9

-0.4

3.4

-0.4

-4.6

-6.0

349

Bicyclo[2.2.2]octanone

-52.2

-1.3

2.5

-1.3

-5.7

-6.2

350

Bicyclo[3.2.1]octan-2-one

-52.0

-0.8

2.9

-0.8

-4.5

-4.2

351

trans-Bicyclo[3.3.0]-octan-2-one

-49.4

5.8

8.6

5.8

0.9

2.1

352

1-Methylnorcamphor

-48.9

-1.3

1.8

-1.3

-1.0

-0.8

353

Bicyclo[3.2.1]octan-8-one

-46.2

-4.2

-1.1

-4.2

-8.6

-7.8

354

Bicyclo(2.2.2)octan-2-ol

-68.0

9.5

11.8

9.5

0.7

-3.4

355

Cyclooctanone

-65.1

3.4

4.3

3.4

0.6

-0.6

356

6-Methyl-5-hepten-2-one

-60.1

5.0

5.1

5.0

3.5

0.8

357

3-Oxabicyclo[3,2,2]nonane

-53.2

0.2

0.8

0.2

-4.0

-6.7

358

cis-1,2-Epoxycyclooctane

-39.5

10.7

7.7

10.7

10.3

5.0

359

8-Oxatricyclo[3,2,1,0(1,5)]octane

6.4

40.9

30.7

40.9

43.3

21.5

360

4-Octanone

-83.5

-0.6

0.5

-0.6

5.5

7.2

361

2-Octanone

-82.5

-1.2

-0.1

-1.2

3.2

4.6

362

3-Octanone

-80.9

-3.2

-2.1

-3.2

3.0

5.1

363

2,2,4-Trimethyl-3-pentanone

-80.9

0.5

0.3

0.5

4.2

5.0

364

3,3,4-Trimethyl pentan-2-one

-78.5

2.6

1.2

2.6

4.5

2.6

365

Octanal

-69.8

-5.3

-4.6

-5.3

-6.6

2.3

366

sec-Butyl-tert-butyl ether

-90.8

2.8

0.3

2.8

11.4

3.7

367

tert-Butyl isobutyl ether

-88.0

0.0

-2.5

0.0

9.1

0.8

368

tert-Butyl ether

-86.3

1.7

-1.2

3.4

8.2

0.5

369

Di-sec-butyl ether

-86.3

3.4

-0.5

1.7

6.7

-4.6

370

1-Tert-butoxybutane

-86.3

-1.2

-3.4

-1.2

6.4

-0.4

371

1-Octanol

-85.3

-1.7

-1.2

-1.7

-4.1

0.3

372

Di-n-butyl ether

-79.8

-4.0

-5.5

-4.0

-1.7

-1.1

373

Benzyl methyl ketone

-22.6

-4.9

-3.8

-4.9

-2.2

-4.2

374

3,4-Dihydro-2H-1-benzopyran

-19.7

-4.8

-6.4

-4.8

-2.6

-6.2

375

3,4-Dihydro-1H-2-benzopyran

-15.1

-5.6

-5.7

-5.6

-7.5

-10.0

376

2,4,6-Trimethyl phenol

-42.3

2.0

-3.2

2.0

-5.7

-4.8

377

2(-1-Methylethyl)-phenol

-41.9

5.1

2.5

4.4

1.5

2.1

378

4-(1Methylethyl)-phenol

-41.9

5.8

2.0

5.1

1.5

1.0

379

3(-1-Methylethyl)-phenol

-41.9

4.4

2.9

5.8

3.8

2.7

380

cis Octahydro-2H-inden-2-one

-59.7

1.9

5.7

1.9

-6.1

-6.6

381

trans Octahydro-2H-inden-2-one

-59.6

-3.8

0.2

-3.8

-6.2

-6.3

382

Bicycle[3.3.1]nonan-9-one -check -3-one

-57.3

0.5

3.5

0.5

-3.9

-4.9

383

Cyclononanone

-66.9

3.3

4.0

3.3

-2.0

-3.2

384

2,6-Dimethyl-4-heptanone

-85.5

-4.2

-3.5

-4.2

2.8

1.4

385

3,3,4,4-Tetramethyl-2-pentanone

-83.1

6.6

4.3

6.6

5.1

2.1

386

Di-tert-butyl ketone

-82.7

4.6

3.1

4.6

3.8

3.6

387

5-Nonanone

-82.4

-7.6

-6.1

-7.6

-0.9

1.3

388

2-Nonanone

-81.5

-8.1

-6.6

-8.1

-3.2

-1.4

389

Butyl 1,1-dimethylpropyl ether

-91.4

-0.8

-2.9

-0.8

7.1

1.8

390

Amyl-t-butyl ether

-91.0

-2.5

-4.2

-2.5

5.1

-0.7

391

1-Nonanol

-89.8

-3.2

-2.3

-3.2

-5.0

-0.2

392

4-Phenyl-3-buten-2-one

-11.5

1.0

1.0

1.0

6.4

5.6

393

2-Adamantone

-55.1

-4.8

1.3

-4.8

-8.0

-8.5

394

3-Methyl-5-isopropylphenol

-50.2

5.0

2.1

5.0

0.5

-1.6

395

4-Isopropyl-2-methylphenol

-49.4

5.8

1.9

5.8

0.4

1.5

396

o-tert-Butylphenol

-47.6

13.1

9.2

13.1

9.6

4.8

397

2-Isopropyl-4-methylphenol

-47.4

6.3

1.8

6.3

-1.6

-1.8

398

2-Methyl-5-isopropylphenol

-46.4

2.1

-1.5

2.1

-2.7

-2.5

399

o-sec-Butylphenol

-45.8

6.8

3.2

6.8

1.0

1.2

400

p-sec-Butylphenol

-45.6

4.0

1.4

4.0

0.4

1.4

401

2-Isopropyl-6-methylphenol

-45.4

3.8

-0.8

3.8

-2.2

-2.7

402

p-tert-Butyl phenol

-44.5

4.6

1.5

4.6

-0.4

-0.4

403

m-tert-Butylphenol

-44.3

3.8

0.9

3.8

0.5

-1.6

404

4-Methyl-3-isopropylphenol

-44.2

5.0

0.8

5.0

-4.2

-2.9

405

2-Isopropyl-5-methylphenol

-44.1

0.3

-3.2

0.3

-3.4

-5.7

406

4-Isopropyl-3-methylphenol

-44.0

4.7

0.5

4.7

-4.6

-4.0

407

3-Isopropyl-2-methylphenol

-43.6

4.2

-0.5

4.2

-5.1

-3.7

408

3-Methyl-2-isopropylphenol

-41.0

2.5

-2.4

2.5

-5.8

-8.2

409

1-Adamantol

-74.3

3.9

8.6

3.9

-2.2

-6.6

410

2-Adamantol

-71.5

5.1

9.4

5.1

-4.6

-6.4

411

Octahydro-3a-methyl-cis-2H-inden-2-one

-68.6

1.2

5.0

1.2

-4.5

-5.4

412

Octahydro-3a-methyl-trans-2H-inden-2-one

-65.8

1.0

4.4

1.0

-2.7

-4.3

413

Camphor

-63.9

6.2

8.4

6.2

6.7

4.1

414

Cyclodecanone

-72.9

6.1

6.3

6.1

-0.4

-0.7

415

Beta-caran-3-ol

-61.9

14.2

13.2

14.2

4.6

-5.8

416

2,2,5,5-Tetramethyl-3-hexanone

-94.1

3.5

3.1

3.5

7.8

4.7

417

Decanol

-94.5

-4.4

-3.2

-4.4

-5.8

-0.5

418

Dipentyl ether

-93.1

-4.1

-4.7

-4.1

2.7

3.2

419

2,4,6-Trimethyl-acetophenone

-49.0

9.4

7.5

9.4

4.5

0.5

420

2,4,5-Trimethyl-acetophenone

-45.2

4.0

0.9

4.0

0.7

-1.3

421

Isobutyl phenyl ketone

-38.4

-4.0

-3.0

-4.0

-3.3

6.0

422

3-Methyl-2-phenylbutane-2-ol

-50.5

6.2

4.8

6.2

8.3

1.9

423

2-tert-Butyl-p-cresol

-49.5

9.4

3.8

9.4

0.2

-2.3

424

Cycloundecanone

-77.0

5.5

5.6

5.5

-4.5

-2.0

425

2,2,6,6-Tetramethyl-4-heptanone

-100.7

3.3

3.2

3.3

7.6

3.0

426

Dipentyl ketone

-92.6

-9.4

-7.1

-9.4

-1.7

1.4

427

Decyl methyl ether

-91.1

-10.2

-10.0

-10.2

-5.2

-1.2

428

Dibenzofuran

11.3

-0.6

-4.7

-0.6

14.0

10.8

429

p-Hydroxybiphenyl

0.0

2.6

1.0

2.6

2.8

2.0

430

o-Hydroxybiphenyl

4.0

0.6

-1.1

0.6

1.5

0.1

431

m-Hydroxybiphenyl

5.1

-2.8

-4.2

-2.8

-2.2

-3.6

432

2,6-Diisopropylphenol

-60.7

9.9

5.3

9.9

4.9

2.7

433

Benzophenone

11.9

-5.8

-4.2

-5.8

5.2

6.7

434

Anthone

5.6

-3.6

-2.1

-3.6

5.6

3.7

435

1,1'-Diadamantylketone

-87.9

6.9

20.7

6.9

4.5

0.0

436

Carbon dioxide

-94.1

-4.9

0.2

-4.9

9.0

9.2

437

Formic acid

-90.5

0.1

2.7

0.1

-3.9

2.6

438

trans Glyoxal

-50.7

-6.0

-1.0

-6.0

-13.7

4.9

439

Acetic acid

-103.3

-1.6

2.0

-1.6

1.3

2.2

440

Methyl formate

-83.6

-8.0

-5.9

-8.0

-3.5

-0.8

441

Ethylene glycol

-93.9

9.1

11.4

9.1

-4.7

-2.2

442

Dimethyl peroxide

-30.1

2.7

-5.3

2.7

-4.1

7.2

443

Carbon suboxide

-22.4

0.3

-7.3

0.3

-1.7

-2.5

444

2-Propenoic acid

-79.0

-0.9

3.9

-0.9

3.6

4.7

445

beta-Propiolactone

-67.6

-4.1

-3.0

-4.1

5.3

1.6

446

2-Oxo-propanal

-64.8

-7.0

-2.3

-7.0

-9.2

2.4

447

Propionic acid

-108.4

-3.2

0.9

-3.2

2.0

3.2

448

Methyl acetate

-97.9

-7.1

-4.3

-7.1

3.9

0.4

449

Ethyl formate

-95.2

-5.1

-3.0

-5.1

2.8

2.6

450

1,3-Dioxalane

-72.1

-5.6

-2.3

-5.6

-10.4

-10.9

451

Propylene glycol

-102.7

7.7

10.5

7.7

-1.0

-3.4

452

1,3-Propanediol

-97.6

6.4

9.9

6.4

-2.8

-0.1

453

2-Methoxyethanol

-90.1

1.6

4.6

1.6

-1.2

0.3

454

Dimethoxymethane

-83.2

-7.4

-6.3

-7.4

-7.0

-8.5

455

2-Butenoic acid

-88.1

-0.4

4.0

-0.4

1.8

2.1

456

2-Methyl-2-propenic acid

-87.8

-0.4

3.6

-0.4

4.7

5.1

457

gamma Butyrolactone

-87.0

-9.0

-5.0

-9.0

-4.5

-4.3

458

Methyl 2-propenoate

-79.6

-1.0

3.2

-1.0

12.1

9.1

459

Diacetyl

-78.2

-7.8

-3.4

-7.8

-5.3

-0.8

460

Ethyl acetate

-106.5

-8.2

-4.8

-8.2

7.5

0.8

461

1,3 Dioxan

-80.9

-7.3

-4.5

-7.3

-7.0

-10.5

462

1,4-Dioxane

-75.5

-6.9

-4.8

-6.9

-7.7

-10.1

463

1,1 Dimethoxy ethene

-67.1

-2.5

-2.8

-2.5

-1.0

-0.2

464

1,4 Butandiol

-101.8

3.6

7.7

3.6

-4.4

-2.0

465

Dimethyl acetal

-93.1

-5.1

-4.2

-5.1

-1.2

-3.0

466

1,2-Dimethoxyethane

-81.9

-5.0

-3.9

-5.0

-7.0

-7.7

467

Diethyl peroxide

-46.1

1.1

-7.0

1.1

0.7

7.6

468

Acetylacetone

-91.9

-2.7

1.6

-2.7

0.2

-2.9

469

Isopropyl acetate

-115.1

-7.8

-4.4

-7.8

10.7

1.4

470

Ethyl propionate

-111.5

-9.7

-5.9

-9.7

8.3

3.1

471

1,5 Pentandiol

-105.6

1.7

6.2

1.7

-5.9

-3.0

472

p-Benzoquinone

-29.3

-7.0

-1.2

-7.0

-2.3

1.6

473

Resorcinol

-68.0

8.2

8.9

8.2

0.7

-0.3

474

Hydroquinone

-66.2

9.7

9.3

9.7

0.1

2.5

475

1,2-Benzenediol

-65.7

11.6

10.7

11.6

2.4

7.4

476

1,3-Cyclohexanedione

-80.2

-7.4

-0.9

-7.4

-8.1

-10.2

477

1,4-Cyclohexanedione

-79.5

-7.5

-0.1

-7.5

-8.5

-9.3

478

2,4-Hexanedione

-105.1

3.7

8.4

3.7

9.2

6.9

479

3-Methyl-2,4-pentandione

-102.5

2.7

8.2

2.7

8.3

4.4

480

2-Oxepanone

-94.7

-5.3

0.2

-5.3

-5.4

-0.6

481

Ethyl-(E)-2-butenoate

-89.8

-10.2

-6.2

-10.2

6.7

-0.5

482

t-Butyl acetate

-123.4

-4.5

-1.5

-4.5

15.2

0.4

483

Hexanoic acid

-122.5

-7.0

-1.7

-7.0

-0.2

2.1

484

Methyl 3-methylbutanoate

-119.0

-4.8

-0.9

-4.8

9.8

5.9

485

Methyl 2,2-dimethyl-propanoate

-118.2

-4.8

-1.2

-4.8

10.7

5.7

486

Methyl 2-methylbutanoate

-117.7

-4.8

-1.2

-4.8

9.4

6.6

487

4-Hydroxy-4-methylpentan-2-one

-116.2

2.9

6.3

2.9

6.4

-1.6

488

Ethyl butanoate

-115.9

-11.3

-7.0

-11.3

7.2

2.1

489

Methyl pentanoate

-112.7

-11.3

-6.9

-11.3

3.4

1.2

490

cis-2,4-Dimethyl-1,3-dioxane

-102.3

-7.2

-4.1

-7.2

4.9

-5.1

491

5,5-Dimethyl-1,3-dioxane

-100.7

-0.6

2.3

-0.6

1.4

-3.2

492

trans 4,5-Dimethyl-1,3-dioxane

-98.2

-5.6

-2.6

-5.6

-0.3

-6.8

493

1,1-Dimethoxy-2-butene

-72.4

-5.7

-3.8

-5.7

-5.5

-7.4

494

2,3-Dimethyl-2,3-butanediol

-129.2

13.3

15.0

13.3

10.4

0.8

495

1,6-Hexanediol

-109.8

-0.2

4.7

-0.2

-7.2

-4.1

496

1,1-Diethoxy ethane

-108.4

-8.0

-5.5

-8.0

2.4

-7.7

497

1,1-Dimethoxy-butane

-101.7

-8.3

-6.8

-8.3

-2.8

-4.1

498

1,2-Diethoxy ethane

-97.6

-3.9

-3.5

-3.9

-3.1

-5.5

499

Benzoic acid

-70.1

-6.7

-1.5

-6.7

3.8

5.4

500

Phenyl formate

-51.6

-6.7

-4.4

-6.7

0.1

6.2

501

Tropolone

-37.2

13.0

8.4

13.0

7.3

6.3

502

3-(2-Furanyl)-2-propenal

-25.3

-1.3

-3.8

-1.3

2.1

3.5

503

3-Methyl-1,2-benzenediol

-71.5

12.1

10.1

12.1

-0.9

4.3

504

4-Methyl 1,2-Benzenediol

-71.3

9.8

8.3

9.8

-1.2

3.2

505

Ethyl 2-methylene-3-butenoate

-69.2

-2.8

1.8

-2.8

14.4

6.0

506

Ethyl 2-pentynoate

-59.8

0.4

5.5

0.4

9.7

10.9

507

Ethyl 3-pentynoate

-56.8

-6.6

0.8

-6.6

3.6

2.7

508

Ethyl 4-pentynoate

-55.7

-4.5

4.3

-4.5

6.6

4.9

509

5-Methyl-2,4-hexanedione

-108.2

2.1

6.6

2.1

7.4

5.3

510

3-Ethyl-2,4-pentanedione

-105.1

0.0

3.9

0.0

5.1

1.9

511

3,5-Heptanedione

-104.9

-3.2

1.8

-3.2

4.8

3.6

512

Heptanolactone

-98.3

-1.8

1.3

-1.8

1.1

-0.9

513

Isopropyl 2-butenoate

-98.2

-10.1

-6.3

-10.1

9.8

-0.3

514

Propyl (E)-2-butenoate

-94.4

-11.6

-7.1

-11.6

6.1

0.0

515

Ethyl (Z)-2-pentenoate

-94.3

-9.6

-5.1

-9.6

6.6

0.5

516

Ethyl trans-2-pentenoate

-94.2

-11.7

-7.2

-11.7

6.5

0.4

517

Ethyl (Z)-3-pentenoate

-92.6

-10.6

-5.5

-10.6

4.0

-3.6

518

Ethyl 4-pentenoate

-92.1

-6.9

-3.2

-6.9

9.0

1.1

519

Butyl 2-propenoate

-89.7

-11.9

-6.5

-11.9

6.8

2.1

520

1,1-Dimethylpropyl acetate

-128.8

-2.8

0.0

-2.8

16.7

2.0

521

Ethyl 3-methylbutanoate

-126.0

-6.5

-2.6

-6.5

11.5

4.8

522

Ethyl 2-methylbutanoate

-123.4

-7.8

-4.1

-7.8

9.8

4.1

523

Methyl 3,3-dimethylbutanoate

-122.3

-5.5

-2.2

-5.5

8.6

1.7

524

Ethyl pentanoate

-121.2

-11.9

-7.2

-11.9

7.1

2.5

525

Methyl hexanoate

-118.0

-11.9

-7.2

-11.9

3.3

1.5

526

(2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxane

-106.8

-12.2

-9.0

-12.2

4.4

-8.3

527

1,1-Dimethoxycyclopentane

-95.0

4.9

6.0

4.9

-6.8

-12.9

528

1,7-Heptanediol

-114.1

-1.7

3.6

-1.7

-8.3

-4.7

529

1,3-Diethoxypropane

-104.3

-8.8

-7.2

-8.8

0.2

-4.7

530

p-Methylbenzoic acid

-79.0

-5.8

-1.4

-5.8

3.1

3.2

531

m-Methylbenzoic acid

-78.4

-5.8

-1.6

-5.8

2.7

3.9

532

o-Methylbenzoic acid

-76.6

-3.9

-0.5

-3.9

2.9

2.3

533

Methyl benzoate

-66.8

-10.5

-5.9

-10.5

8.6

6.1

534

3,5-Dimethylbenzoic acid

-87.1

-4.5

-1.1

-4.5

2.2

2.6

535

3,4-Dimethylbenzoic acid

-86.6

-5.0

-1.7

-5.0

2.1

3.1

536

4-Ethylbenzoic acid

-85.0

-5.7

-0.8

-5.7

4.5

5.3

537

2,4-Dimethylbenzoic acid

-84.9

-5.0

-2.0

-5.0

1.6

-1.7

538

2,5-Dimethylbenzoic acid

-83.9

-5.1

-2.4

-5.1

1.8

-0.6

539

3-Ethylbenzoic acid

-82.9

-7.2

-2.5

-7.2

2.6

4.2

540

2,3-Dimethylbenzoic acid

-82.7

-2.3

-0.1

-2.3

0.5

-0.2

541

2,6-Dimethylbenzoic acid

-81.6

-2.8

-0.4

-2.8

-0.1

-3.0

542

2-Ethylbenzoic acid

-81.4

-5.2

-1.5

-5.2

3.2

3.0

543

Methyl 4-methylbenzoate

-74.7

-10.6

-6.6

-10.6

7.0

3.1

544

1,3-Dioxolane-2-phenyl

-49.1

-8.6

-3.2

-8.6

-4.7

-9.8

545

1,3-Naphthalenediol

-50.5

5.2

5.3

5.2

1.7

-1.6

546

1,2-naphthalenediol

-47.9

5.1

4.1

5.1

0.3

2.9

547

1,4-Naphthalenediol

-47.1

5.0

4.1

5.0

1.2

0.3

548

2,3-Naphthalenediol

-46.1

5.9

4.5

5.9

-0.4

2.8

549

1-Phenyl-1,3-butanedione

-58.3

-7.4

-0.8

-7.4

2.4

-0.5

550

3,4,5-Trimethylbenzoic acid

-93.2

-3.5

-1.6

-3.5

0.3

1.4

551

2,4,5-Trimethylbenzoic acid

-92.3

-4.2

-2.5

-4.2

0.5

-2.0

552

4-Isopropyl benzoic acid

-91.5

-4.3

0.6

-4.3

6.3

6.7

553

2,3,5-Trimethylbenzoic acid

-91.4

-1.1

0.2

-1.1

-0.2

-1.0

554

2,3,4-Trimethylbenzoic acid

-90.2

-0.2

0.8

-0.2

-0.5

-1.0

555

3-Isopropyl benzoic acid

-89.8

-5.5

-0.9

-5.5

4.7

5.6

556

2,4,6-Trimethylbenzoic acid

-89.4

-3.0

-1.3

-3.0

-1.8

-6.4

557

2,3,6-Trimethylbenzoic acid

-88.7

-1.0

0.2

-1.0

-1.3

-3.2

558

2-Isopropyl benzoic acid

-85.9

-4.2

-0.8

-4.2

3.1

2.4

559

2-Methyl-2-phenyl-1,3-dioxolane

-62.6

-5.7

-0.4

-5.7

3.7

-5.1

560

2-Isopropyl-6-methyl-pyrocatechol

-90.6

7.0

4.9

7.0

-0.8

0.5

561

Cyclohexyl butanoate

-130.4

-11.7

-4.8

-11.7

9.0

0.9

562

Ethyl octanoate

-136.2

-14.7

-8.8

-14.7

5.8

1.6

563

1,10-Decanediol

-125.0

-8.7

-2.2

-8.7

-13.8

-8.9

564

Isonaphthoic acid

-55.6

-6.3

-1.9

-6.3

6.5

6.9

565

1-Naphthoic acid

-53.3

-4.4

-1.1

-4.4

7.7

5.5

566

2,3,5,6-Tetramethylbenzoic acid

-95.6

0.5

0.5

0.5

-2.6

-3.9

567

2,3,4,5-Tetramethylbenzoic acid

-95.3

-0.1

-0.5

-0.1

-3.5

-4.3

568

p-tert-Butyl benzoic acid

-95.2

-3.4

0.9

-3.4

5.5

5.5

569

2,3,4,6-Tetramethylbenzoic acid

-95.2

-0.1

0.0

-0.1

-3.3

-6.1

570

Oxacyclododecan-2-one

-123.6

-6.1

-1.7

-6.1

2.2

-3.6

571

Ethyl nonanoate

-141.1

-15.8

-9.5

-15.8

5.3

1.4

572

1,1-Dibutoxypropane

-132.1

-11.8

-8.6

-11.8

-1.0

-3.9

573

Pentamethylbenzoic acid

-101.1

5.2

3.6

5.2

-4.6

-5.2

574

5,5-Dimethyl-2-phenyl-1,3-dioxane

-74.4

-4.7

-0.1

-4.7

6.5

-1.1

575

2,2,6,6-Tetramethyl-3,5-heptanedione

-126.3

-5.5

0.1

-5.5

2.2

-5.5

576

Ethyl decanoate

-146.3

-16.5

-9.8

-16.5

5.1

2.6

577

Xanthone

-23.5

-10.0

-8.1

-10.0

7.3

3.2

578

Phenyl benzoate

-34.0

-12.3

-7.0

-12.3

12.0

6.9

579

9,10-Anthroquinone

-18.1

-13.8

-8.4

-13.8

4.7

7.2

580

9,10-Phenanthroquinone

-11.1

-7.1

-3.3

-7.1

-0.8

7.2

581

Methyl hydroxyacetate

-133.1

-7.4

0.0

-7.4

-0.1

1.2

582

1,3,5-Trioxane

-111.3

-8.2

0.4

-8.2

-8.1

-13.0

583

Glycerol

-138.1

6.0

13.7

6.0

-3.7

-5.6

584

Malaic anhydride

-95.2

-11.4

-2.7

-11.4

5.0

10.8

585

Acetic anhydride

-137.1

-13.4

-4.7

-13.4

2.0

-1.7

586

Trimethoxymethane

-127.1

-12.4

-6.3

-12.4

-5.8

-9.2

587

2,5,8-Trioxanonane

-124.6

-12.2

-5.0

-12.2

-1.3

-8.6

588

o-Salicylic acid

-118.5

-0.2

5.3

-0.2

5.5

5.1

589

p-Salicylic acid

-117.7

-0.5

6.9

-0.5

5.7

6.3

590

m-Salicylic acid

-112.1

-3.8

2.7

-3.8

1.2

3.7

591

2,3-Butanediol, 2,3-dimethyl-, monoformate

-161.7

5.0

10.3

5.0

12.3

4.8

592

Trimethoxymethyl benzene

-103.6

-10.1

-3.3

-10.1

3.3

-3.2

593

1-tert-Butoxy-3-propoxy-2-propanol

-169.2

-3.9

3.1

-3.9

9.1

-4.2

594

1-Butoxy-3-tert-butyl-2-propanol

-172.8

-6.2

1.3

-6.2

3.5

-5.7

595

Benzoic acid, anhydride

-76.3

-17.2

-6.0

-17.2

13.5

11.3

596

Oxalic acid (t-t)

-175.0

-4.1

4.7

-4.1

0.4

18.8

597

Dioxybismethanol

-124.5

8.4

7.3

8.4

-3.4

5.7

598

1,4-Dioxan-2,5-dione

-146.3

-18.6

-7.5

-18.6

-10.2

-3.3

599

Dimethyl oxalate

-169.5

-11.1

-1.0

-11.1

7.5

12.2

600

1,3,5,7-Tetroxane

-148.2

-16.3

-7.8

-16.3

-14.8

-19.4

601

Ethylmalonic acid

-203.1

-4.4

9.8

-4.4

8.4

10.5

602

Methylene diacetate

-186.6

-19.4

-5.8

-19.4

5.7

-2.3

603

Dimethyl malonate

-176.4

-21.2

-7.3

-21.2

5.1

-0.5

604

Tetramethoxymethane

-173.8

-18.0

-6.1

-18.0

-4.5

-5.3

605

1,1-Diacetoxyethane

-194.2

-22.1

-8.7

-22.1

7.7

-2.6

606

Dimethyl methylmalonate

-183.7

-20.4

-7.2

-20.4

8.8

3.0

607

2,2-Diacetoxypropane

-199.3

-18.2

-6.6

-18.2

10.7

-5.4

608

Dimethyl dimethylmalonate

-191.9

-17.1

-2.8

-17.1

15.3

7.0

609

Diethyl malonate

-190.1

-25.8

-11.8

-25.8

9.2

-3.5

610

3,5,7,9-Tetraoxyundecane

-177.1

-12.1

-3.2

-12.1

-5.3

-12.3

611

12-Crown-4

-150.8

-14.7

-5.4

-14.7

-6.6

-21.6

612

5,8-Dihydroxy-1,4-naphthalenedione

-119.3

7.3

2.6

7.3

10.9

6.9

613

Dimethyl isophthalate

-150.4

-24.9

-11.2

-24.9

11.2

5.7

614

Dimethyl phthalate

-144.9

-21.7

-9.1

-21.7

8.9

5.0

615

1-(tert-Butyldioxy)-3-propoxy-2-propanol

-157.0

0.5

1.3

0.5

10.7

5.4

616

Benzal diacetate

-161.8

-21.7

-6.3

-21.7

11.2

1.3

617

1-Butoxy-1-tert-butyldioxy-2-propanol

-161.3

-10.7

-9.5

-10.7

7.1

1.0

618

1,1-Ethanediol, 2-phenyl-, diacetate

-167.3

-25.2

-8.2

-25.2

9.3

-2.8

619

1,4,9,10-Anthracenetetrone

-50.0

-20.2

-6.1

-20.2

-11.2

-0.1

620

1,4-Dihydroxy-9,10-anthracenedione

-112.6

-7.3

-6.3

-7.3

4.6

4.1

621

Diphenyl oxalate

-104.5

-12.8

-1.3

-12.8

15.2

15.8

622

Dimethyl naphthalene-2,6-dicarboxylate

-132.7

-27.6

-14.9

-27.6

10.7

4.3

623

p-Diacetylbenzene diethyl ketal

-189.7

-3.0

3.6

-3.0

20.9

-4.7

624

Tartronic acid

-227.5

-2.0

15.3

-2.0

2.5

11.7

625

1,3,5,7,9-pentaoxecane

-186.4

-22.3

-9.8

-22.3

-17.6

-29.7

626

3,5,7,9,11-Pentaoxa-tridecane

-216.5

-21.8

-8.0

-21.8

-11.7

-22.6

627

15-Crown-5

-191.1

-22.8

-9.8

-22.8

-8.3

-27.2

628

Trimethyl methanetricarboxylate

-252.1

-35.6

-12.7

-35.6

7.4

0.8

629

Triethyl methanetricarboxylate

-280.4

-35.2

-11.3

-35.2

21.1

3.1

630

Triethyl 1,1,1-ethanetricarboxylate

-286.2

-33.8

-10.9

-33.8

25.6

6.8

631

Tetraethylpyromellitate

-353.0

-32.8

-4.2

-32.8

37.7

19.3

632

Tetrapropyl 1,2,4,5-benzene tetracarboxylate

-370.0

-42.8

-10.5

-42.8

36.1

16.1

633

Hydrogen cyanide

32.3

-0.3

4.7

-0.3

0.6

0.9

634

CH3-NH.

37.0

-6.7

6.0

-6.7

-9.8

0.5

635

Methylamine

-5.5

5.3

3.5

5.3

0.3

3.1

636

Acetonitrile

17.7

-2.7

2.1

-2.7

5.6

2.8

637

Methyl isocyanide

39.1

-3.3

4.7

-3.3

15.6

6.4

638

Ethyleneimine (Azirane)

30.2

4.0

2.0

4.0

1.4

-0.6

639

Ethylamine

-11.4

3.3

1.4

3.3

-1.2

0.2

640

Dimethylamine

-4.4

1.8

-0.6

1.8

-3.5

1.4

641

Acrylonitrile

44.1

-2.1

3.3

-2.1

6.0

1.9

642

Ethyl cyanide

12.1

-3.3

2.1

-3.3

6.4

3.9

643

Cyclopropylamine

18.4

6.8

5.9

6.8

0.2

-4.0

644

Isopropylamine

-20.0

4.2

2.7

4.2

1.2

1.7

645

n-Propylamine

-16.8

2.7

1.2

2.7

-1.1

1.1

646

Trimethylamine

-5.7

-0.2

-3.5

-0.2

-5.2

1.2

647

Pyrrole

25.9

6.9

3.0

6.9

1.1

-0.1

648

(Z)-2-Butenenitrile

32.0

-0.4

4.3

-0.4

8.7

3.2

649

(E)-2-Butenenitrile

33.6

-2.1

3.3

-2.1

6.5

1.5

650

3-Butenenitrile

37.7

-1.5

5.7

-1.5

6.6

1.7

651

Isobutane nitrile

5.6

-3.2

2.6

-3.2

7.7

4.4

652

Butanenitrile

7.5

-5.0

0.9

-5.0

5.6

3.3

653

Pyrrolidine

-0.8

0.2

-0.2

0.2

-11.3

-7.1

654

t-Butylamine

-28.9

5.9

4.8

5.9

3.6

2.8

655

2-Butylamine

-25.4

4.0

2.7

4.0

2.1

3.2

656

2-Methyl-1-propylamine

-23.6

3.4

2.5

3.4

2.0

1.9

657

N-Butylamine

-22.7

2.7

2.2

2.7

0.7

2.0

658

Pyridine

34.6

-4.5

-4.7

-4.5

-4.3

-0.7

659

N-Methyl pyrrole

24.6

4.8

0.0

4.8

1.2

0.4

660

t-Butylnitrile

-0.8

-2.9

3.2

-2.9

8.5

3.6

661

2-Cyanobutane

0.6

-3.2

2.7

-3.2

8.0

5.1

662

Butyl cyanide

2.7

-6.2

0.1

-6.2

5.0

3.2

663

1,2,3,6-Tetrahydropyridine

7.1

10.9

11.9

10.9

-0.1

0.8

664

Cyclopentylamine

-13.1

2.6

3.8

2.6

-4.8

-4.5

665

Piperidine

-11.3

-0.4

-0.3

-0.4

-7.5

-4.8

666

N-Methyl-n-butylamine

-25.9

3.8

2.5

3.8

1.3

5.2

667

Aniline

20.8

3.2

1.6

3.2

0.4

0.6

668

2-Methyl pyridine

23.7

-3.0

-3.6

-3.0

-2.6

-0.5

669

3-Methyl pyridine

24.8

-2.1

-3.3

-2.1

-4.0

-0.4

670

4-Methyl pyridine

24.8

-3.3

-4.0

-3.3

-4.1

-1.8

671

2-Cyclopentenecarbonitrile

33.9

2.3

11.1

2.3

6.4

3.3

672

1-Cyclopentenecarbonitrile

37.4

-4.2

2.4

-4.2

-0.2

-2.8

673

2,5-Dimethyl-1H-pyrrole

9.5

4.3

0.0

4.3

-2.7

-4.0

674

Cyclopentanecarbonitrile

11.7

-4.7

3.3

-4.7

1.3

-1.1

675

Cyclohexanamine

-25.1

2.3

3.8

2.3

0.4

2.7

676

2-Methylpiperidine

-20.2

-0.4

0.2

-0.4

-2.5

1.8

677

Cyclohexamethylenimine

-10.8

0.0

-0.5

0.0

-8.9

-7.3

678

Diiospropylamine

-32.6

2.5

0.6

2.5

0.5

0.2

679

Di-n-propylamine

-27.8

-2.1

-2.9

-2.1

-2.5

-0.3

680

Triethylamine

-22.1

-1.0

-4.1

-1.0

-3.7

-1.0

681

Phenyl cyanide

51.5

-6.2

-0.2

-6.2

6.9

3.8

682

p-Toluidine

10.0

7.1

4.7

7.1

1.9

3.6

683

o-Toluidine

12.7

4.3

1.6

4.3

0.4

0.8

684

2,6-Dimethylpyridine

13.4

-2.1

-3.1

-2.1

-1.5

-1.1

685

m-Toluidine

14.6

1.7

-0.4

1.7

-2.7

-3.3

686

N-Methylaniline

20.1

3.0

0.5

3.0

0.5

2.3

687

Benzylamine

21.0

1.5

1.6

1.5

-1.1

-0.1

688

1-Cyclohexenecarbonitrile

24.3

-2.0

5.2

-2.0

5.0

0.8

689

2-Cyclohexenecarbonitrile

26.2

-0.1

9.2

-0.1

6.8

2.0

690

Cyanocyclohexane

-0.9

-3.9

4.6

-3.9

6.8

3.9

691

n-Heptanenitrile

-7.4

-8.0

-1.0

-8.0

4.2

3.3

692

Hexahydro-1H-pyrrolizine

-0.9

-0.4

0.5

-0.4

-18.9

-13.1

693

Isopropylbutylamine

-39.4

3.5

2.6

3.5

2.5

5.6

694

5-Ethyl-2-methyl-pyridine

8.3

0.4

-1.0

0.4

-1.5

2.2

695

N-Ethyl aniline

13.4

2.2

0.0

2.2

1.7

0.7

696

1-Norbornylcyanide

18.0

-4.9

4.7

-4.9

4.7

1.1

697

N,N-Dimethyl aniline

24.0

0.6

-3.9

0.6

-4.1

0.0

698

1-Norbornylisocyanide

39.6

-8.9

3.8

-8.9

11.1

-1.8

699

n-Heptyl cyanide

-12.1

-9.3

-1.8

-9.3

3.5

3.0

700

3-Azabicyclo[3.2.2]nonane

-10.4

3.5

4.8

3.5

-7.9

-7.4

701

N-(2-Methylpropylidene)-butylamine

-21.8

0.8

0.0

0.8

-0.1

4.7

702

Di-sec-butylamine

-43.9

4.2

2.5

4.2

1.4

2.8

703

2-Methyl-N-(2-methylpropyl)-1-propanamine

-43.2

2.0

1.1

2.0

2.6

4.3

704

N-(2-Methylpropyl)-1-butanamine

-41.8

0.0

-0.4

0.0

1.1

2.7

705

n-Octylamine

-41.5

-2.3

-1.3

-2.3

-2.2

0.7

706

Dibutylamine

-40.9

-0.8

-0.7

-0.8

-0.3

2.8

707

Quinoline

47.9

-4.1

-4.8

-4.1

-0.5

2.8

708

Isoquinoline

48.9

-3.9

-4.7

-3.9

-1.8

1.2

709

2,6-Dimethylbenzonitrile

34.9

-4.8

-0.8

-4.8

6.9

-0.1

710

5,6,7,8-Tetrahydroquinoline

17.0

-4.3

-3.3

-4.3

-6.3

-3.9

711

1,2,3,4-Tetrahydroquinoline

19.6

0.7

-1.6

0.7

-6.0

-4.9

712

(1a,2a,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitrile

36.2

-1.2

8.8

-1.2

3.0

-3.4

713

(1a,2b,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitrile

36.6

-1.7

8.1

-1.7

2.9

-4.0

714

N-Ethyl m-toluidine

7.3

0.6

-2.1

0.6

-1.9

-3.7

715

N,N-Dimethyl p-toluidine

16.5

1.2

-4.2

1.2

-5.9

-1.3

716

N,N-Dimethyl m-toluidine

17.4

-0.3

-5.4

-0.3

-6.8

-3.9

717

Decahydro trans-quinoline

-27.0

0.2

2.9

0.2

-5.7

-4.5

718

2,2,6,6-Tetramethyl piperidine

-38.2

4.9

4.5

4.9

-2.3

-3.9

719

2-Methyl-quinoline

38.0

-4.3

-5.2

-4.3

0.2

1.8

720

6-Methyl-quinoline

38.5

-2.6

-3.9

-2.6

-0.5

2.1

721

4-Methyl-quinoline

38.7

-2.9

-4.2

-2.9

0.2

2.0

722

8-Methyl-quinoline

40.1

-4.2

-5.8

-4.2

-0.8

1.5

723

2,4,6-Trimethyl-benzonitrile

25.4

-3.5

-0.1

-3.5

6.9

-1.7

724

2,4,6-Trimethylphenyl isocyanide

56.6

-15.6

-9.4

-15.6

3.7

-10.4

725

N,N-Diethyl aniline

14.8

-2.2

-7.0

-2.2

-6.3

-5.4

726

n-Nonyl cyanide

-21.9

-11.4

-3.1

-11.4

2.4

2.8

727

2,6-Dimethyl quinoline

28.9

-3.0

-4.6

-3.0

-0.1

1.0

728

2,7-Dimethyl quinoline

29.1

-3.4

-4.8

-3.4

-0.3

0.3

729

1-Adamantyl cyanide

-1.8

-4.1

8.9

-4.1

4.2

-2.0

730

1-Adamantyl isocyanide

17.5

-7.0

9.0

-7.0

13.5

-2.7

731

2-Methyl-6-t-butylaniline

-10.7

13.7

8.1

13.7

6.5

4.2

732

n-Undecanenitrile

-27.1

-12.1

-3.5

-12.1

2.2

3.0

733

Carbazole

50.1

0.5

-2.9

0.5

3.7

3.2

734

2-Biphenylamine

44.1

2.0

1.0

2.0

2.8

0.5

735

Biphenylamine

48.2

3.2

0.9

3.2

2.9

1.3

736

2-n-Butyl-2-methylhexanenitrile

-31.8

-6.0

0.6

-6.0

5.6

2.6

737

Benzo[f]quinoline

55.9

0.8

0.1

0.8

6.0

8.8

738

Phenanthridine

57.5

-1.2

-1.8

-1.2

3.5

7.3

739

6,7-Benzoquinoline

58.2

-1.9

-2.6

-1.9

2.8

6.6

740

a-Benzoquinoline

59.9

-5.1

-5.7

-5.1

2.5

4.5

741

Acridine

65.5

-2.9

-5.2

-2.9

3.8

5.5

742

N-Methylcarbazole

47.6

-0.1

-4.7

-0.1

5.1

6.1

743

1,2,3,4-Tetrahydro-N-methylcarbazole

22.3

-0.1

-3.3

-0.1

-0.2

0.2

744

9-Ethyl-9H-carbazole

40.6

-0.7

-4.9

-0.7

6.1

5.3

745

Tetradecanenitrile

-41.8

-15.2

-5.4

-15.2

0.6

2.6

746

Dioctylamine

-76.5

-12.6

-9.5

-12.6

-8.1

-1.6

747

Triphenylamine

78.1

2.3

0.4

2.3

6.2

1.9

748

Trioctylamine

-114.0

-15.5

-11.5

-15.5

-10.7

4.3

749

Hydrogen isocyanate

-24.3

-3.3

-0.8

-3.3

9.0

3.3

750

Formamide

-44.5

-0.4

2.3

-0.4

4.0

3.9

751

Acetamide

-57.0

-0.5

3.3

-0.5

5.9

1.8

752

Acetaldoxime

-5.4

5.4

2.3

5.4

2.4

-2.0

753

Oxalone

-3.7

-0.5

-0.6

-0.5

2.2

2.1

754

Isoxazole

19.6

4.1

-1.9

4.1

15.4

3.7

755

Acrylamine

-31.1

-1.6

3.3

-1.6

6.3

3.0

756

Methoxyacetonitrile

-8.5

-7.2

1.7

-7.2

0.3

-0.3

757

Propanamide

-61.9

-2.1

2.1

-2.1

6.8

3.8

758

N-Methyl acetamide

-59.3

-1.2

2.1

-1.2

7.8

4.2

759

Dimethylformamide

-45.8

-5.3

-3.6

-5.3

1.1

4.8

760

Dimethylaminomethanol

-48.6

2.3

3.9

2.3

-5.3

-2.2

761

Dimethyl formamide

-45.8

-0.6

0.8

-0.6

-7.8

-3.4

762

5-Methyl isoxazole

8.1

2.9

-2.8

2.9

17.9

4.3

763

3-Methyl isoxazole

8.5

3.8

-1.9

3.8

17.1

4.6

764

2-Pyrrolidinone

-47.2

-6.1

-0.9

-6.1

-3.1

-4.0

765

Methacrylamide

-37.7

-2.5

1.5

-2.5

4.0

-0.1

766

4,5-Dihydro-2-methyl oxazole

-31.2

-5.4

-1.9

-5.4

-1.0

-1.6

767

2-Methyl propanamide

-67.5

-2.4

1.8

-2.4

7.2

4.0

768

Isobutylamide

-67.5

-2.4

1.8

-2.4

7.2

4.0

769

Butanamide

-66.7

-3.2

1.4

-3.2

6.1

3.0

770

N,N-Diethyl-hydroxylamine

-29.1

2.3

0.5

2.3

1.3

-3.3

771

2-Pyridinol

-19.0

-1.1

1.8

-1.1

0.9

4.2

772

3-Pyridinol

-10.4

2.6

3.4

2.6

-3.7

1.9

773

4-Pyridinol

-7.2

-5.1

-2.6

-5.1

-8.1

-5.0

774

Pyridine 1 oxide

21.0

17.5

5.0

17.5

6.2

3.1

775

3,5-Dimethyl isoxazole

-4.3

3.9

-1.4

3.9

21.0

6.5

776

1-Methyl-2-pyrrolidinone

-50.4

-8.8

-4.7

-8.8

-1.6

-0.9

777

2-Ethyl-4,5-dihydro-oxazole

-35.6

-7.2

-3.1

-7.2

-0.6

-1.2

778

N,N-Dimethylamino-2-propen-3-al

-24.9

0.4

-0.7

0.4

-0.8

6.1

779

2,2-Dimethyl-propanamide

-74.8

1.0

5.0

1.0

10.0

5.3

780

N,N-Dimethyl propanamide

-59.8

-6.1

-4.9

-6.1

3.9

3.2

781

1-(Dimethylamino)-2-propanone

-43.0

-5.4

-1.9

-5.4

-7.0

-3.2

782

6-Methyl-2(1H)-pyridinone

-28.8

-0.8

0.7

-0.8

3.1

-5.4

783

2-Hydroxy-6-methylpyridine

-28.8

-2.3

1.8

-2.3

1.4

2.5

784

o-Amino phenol

-25.0

7.9

9.1

7.9

3.2

4.3

785

m-Amino phenol

-23.6

6.4

7.8

6.4

-0.6

-2.5

786

p-Amino phenol

-21.6

8.0

8.3

8.0

-1.7

0.2

787

2-Methyl-3-pyridinol

-20.2

2.6

2.8

2.8

-3.3

2.5

788

3-Hydroxy-2-methylpyridine

-20.2

2.8

2.7

2.6

-1.9

2.4

789

4-Hydroxy-2-methylpyridine

-17.1

-4.9

-2.6

-4.9

-7.4

-6.5

790

3-Hydroxy-6-methylpyridine

-16.7

-0.6

-0.3

-0.6

-6.7

-1.7

791

Para-aminophenol

-16.4

2.8

3.1

2.8

-6.9

-5.0

792

Para-aminophenol (90 degrees)

-13.7

0.0

3.1

0.0

-7.8

-5.4

793

Trimethyl isoxazole

-4.8

-3.3

-9.5

-3.3

12.1

-0.6

794

Caprolactam

-57.3

-3.2

1.5

-3.2

1.9

-2.9

795

Cyclohexanone oxime

-17.9

2.0

1.3

2.0

-0.3

-7.1

796

N,N-Diethyl acetamide

-68.6

-4.8

-3.4

-4.8

3.8

0.6

797

N,N-Dimethylbutyramine

-64.7

-7.0

-5.5

-7.0

3.4

2.6

798

Isocyanatobenzene

-3.5

-0.4

1.8

-0.4

15.2

8.5

799

Benzoxazole

10.8

-7.1

-6.6

-7.1

5.0

5.7

800

Benzamide

-24.1

-4.1

0.9

-4.1

8.1

6.3

801

N,N-Dimethylamino-2,4-pentadiene-5-al

-7.0

-2.8

-5.0

-2.8

-4.0

2.5

802

2-Methoxy-3,3-dimethylbutanenitrile

-39.4

-4.7

4.3

-4.7

11.5

3.1

803

N,N-Dimethyl-tert-butylcarboxamide

-68.4

-1.0

-0.8

-1.0

4.0

2.5

804

N,N-Diethylaminoacetone

-55.8

-1.3

1.5

-1.3

-4.3

-0.5

805

alpha-oxo Benzeneacetonitrile

28.1

-10.6

-1.5

-10.6

1.2

3.7

806

N-methyl-N-phenyl formamide

-18.1

-3.6

-1.7

-3.6

4.5

5.1

807

1,3-dimethyl-2-nitroso-benzene

33.4

0.2

-4.4

0.2

-8.5

-7.0

808

Octanone-4-oxime

-43.3

9.6

3.0

9.6

10.9

1.3

809

Octanone-2-oxime

-43.2

4.5

2.9

4.5

6.6

1.0

810

Octanone-3-oxime

-41.3

7.4

0.9

7.4

8.9

-0.6

811

Octanone-1-oxime

-35.7

2.0

-0.6

2.0

0.9

-1.2

812

2(1H)-Quinolinone

-6.1

-7.1

-4.3

-7.1

1.8

-3.4

813

8-Quinolinol

1.6

-1.9

-2.2

-1.9

0.0

2.9

814

4-Quinolinol

5.0

-3.7

-1.8

-3.7

-1.9

0.0

815

a-Cyanoacetophenone

16.8

-11.0

0.8

-11.0

5.9

3.6

816

3-Phenyl isoxazole

33.3

9.0

4.3

9.0

26.6

14.1

817

5-Phenyl isoxazole

38.3

2.0

-2.9

2.0

22.3

8.6

818

N,N-Dimethyl benzamide

-20.6

-7.5

-5.1

-7.5

3.5

3.3

819

2,4,6-Trimethylnitrosobenzene

25.7

-0.3

-5.8

-0.3

-10.3

-10.8

820

N,N-Dimethyamino-2,4,6-heptatriene-7-al

5.2

-1.6

-5.0

-1.6

-2.0

3.7

821

2,2,6,6-Tetramethyl-4-piperidinone

-65.4

0.8

5.9

0.8

-3.8

-10.0

822

4-Methyl-2-hydroxyquinoline

-14.6

-1.6

1.0

-1.6

4.9

5.8

823

2-Methyl-8-quinolinol

-9.4

-1.0

-1.5

-1.0

1.9

3.2

824

2-Methyl-4-hydroxyquinoline

-5.6

-3.5

-1.5

-3.5

-0.4

-0.8

825

beta-Cyanopropiophenone

7.2

-12.8

0.2

-12.8

8.2

4.4

826

5-Methyl-3-phenyl isoxazole

23.6

5.9

1.5

5.9

27.3

13.0

827

3-Methyl-5-phenyl isoxazole

24.5

4.3

-0.3

4.3

26.8

12.1

828

2,4,6-Trimethylbenzonitrile, N-oxide

32.7

13.1

-1.6

13.1

-3.1

-14.2

829

N,N,4-Trimethyl benzamide

-26.9

-8.9

-7.3

-8.9

0.4

-0.8

830

2-(Dimethylamino)-acetophenone

-11.1

-7.8

-3.6

-7.8

-3.1

1.4

831

(E)-3-(Methylamino)-1-phenyl-but-2-enone

-12.8

0.1

1.7

0.1

8.5

1.8

832

1-Propanone, 2-(dimethylamino)-1-phenyl-

-16.7

-7.0

-3.0

-7.0

-2.2

0.7

833

2-Propanamine, 2-methyl-N-(phenylmethylene)-, N-oxide

7.4

11.4

-2.6

11.4

13.7

1.3

834

1-Adamantanecarboxamide

-76.2

0.9

11.7

0.9

6.9

0.6

835

N,N-Dimethylnonamide

-89.4

-12.1

-8.5

-12.1

1.0

2.4

836

Phenoxazine

22.5

-0.2

-1.5

-0.2

-2.6

-1.4

837

2-(Diethylamino)-1-phenylethanone

-23.0

-4.8

-0.9

-4.8

0.4

4.0

838

9,10-Dihydro-9-oxoacridine

8.3

-4.0

-1.8

-4.0

5.4

2.1

839

Benzenamine, N-(phenylmethylene)-, N-oxide

62.9

15.1

2.0

15.1

6.6

0.5

840

1-Propanone, 2-(diethylamino)-1-phenyl-

-29.7

-4.5

-0.6

-4.5

0.9

3.4

841

N,N-Dimethyl-1-adamantylcarboxamide

-68.4

-6.9

0.7

-6.9

-0.8

-5.1

842

4-Isopropylbenzylidene t-butylamine N-oxide

-12.2

12.2

-2.0

12.2

14.5

1.8

843

Nitromethane

-17.9

10.7

-2.0

10.7

1.9

1.6

844

Methyl nitrite

-15.8

5.9

-1.0

5.9

6.6

-0.7

845

Methyl carbamate

-101.6

-5.2

4.5

-5.2

11.8

9.4

846

Glycine

-93.7

-3.8

5.2

-3.8

-2.3

0.5

847

Ethyl nitrite

-25.9

6.6

-0.8

6.6

10.9

1.3

848

Nitroethane

-23.5

7.7

-5.1

7.7

2.6

2.1

849

Urethane

-106.7

-9.3

0.8

-9.3

12.0

7.0

850

beta-Alanine

-101.0

-2.1

7.7

-2.1

1.7

3.6

851

Alanine

-99.1

-5.6

3.6

-5.6

-2.0

-0.3

852

N-Methyl glycine

-87.8

-10.1

-1.6

-10.1

-8.7

-6.1

853

N-Methylglycine

-87.8

-10.1

-1.6

-10.1

-8.7

-6.1

854

Isopropylnitrite

-31.9

3.9

-3.5

3.9

12.2

-0.9

855

Propyl nitrite

-28.4

2.9

-4.0

2.9

8.1

-1.1

856

Succinimide

-89.8

-10.9

0.0

-10.9

1.8

-2.0

857

Methyl cyanoacetate

-58.2

-16.4

-1.6

-16.4

5.0

-0.3

858

4-Aminobutanoic acid

-105.0

-3.8

6.4

-3.8

0.5

0.5

859

2-Nitroisobutane

-42.2

11.5

-1.3

11.5

9.8

6.1

860

t-Butyl nitrite

-41.0

6.0

-0.5

6.0

15.8

-0.8

861

2-Nitrobutane

-39.1

8.7

-3.3

8.7

7.1

5.2

862

Sec-butyl nitrite

-36.5

3.1

-3.8

3.1

12.0

-0.8

863

Isobutyl nitrite

-36.1

4.6

-2.4

4.6

11.3

0.8

864

n-Butyl nitrite

-34.8

3.6

-1.9

3.6

9.1

0.4

865

Diethanolamine

-94.9

7.9

16.4

7.9

-5.0

-4.9

866

N-Methylmaleimide

-61.2

-11.4

-1.4

-11.4

8.5

9.4

867

Glutarimide

-94.1

-13.5

-2.4

-13.5

-0.5

-6.8

868

N-Methylsuccinimide

-93.1

-13.7

-3.7

-13.7

4.9

1.3

869

Proline

-87.5

-9.0

2.6

-9.0

-12.3

-8.3

870

5-Aminovaleric acid

-110.0

-5.1

5.6

-5.1

-0.1

2.4

871

Valine

-108.2

-6.0

3.2

-6.0

-0.6

-0.6

872

N,N-Dimethylglycine methyl ester

-88.5

-11.8

-4.7

-11.8

-2.5

-2.7

873

tert-Pentyl nitrite

-45.8

6.9

0.2

6.9

16.7

0.6

874

1,1-Dimethoxy-trimethylamine

-85.0

-6.2

-1.3

-6.2

-4.7

-6.5

875

Niacin

-52.9

-14.4

-4.6

-14.4

-6.0

-1.3

876

Nitrobenzene

15.4

6.4

-6.3

6.4

-1.0

3.1

877

Ethyl 2-cyanopropionate

-74.6

-15.4

-0.1

-15.4

12.5

2.5

878

Hexanoic acid, 6-amino-

-115.3

-5.6

5.4

-5.6

-1.5

0.4

879

Leucine

-113.1

-7.1

2.5

-7.1

-2.9

-1.6

880

Isoleucine

-110.0

-6.8

2.0

-6.8

-3.3

-2.7

881

Ethyl N,N-dimethylglycinate

-97.3

-11.0

-3.8

-11.0

1.7

0.6

882

Methyl N,N-dimethylalaninate

-94.3

-8.4

-2.2

-8.4

-0.9

-1.4

883

N,N-Dimethylacetamide dimethyl acetal

-92.5

-5.5

-1.0

-5.5

0.8

-5.6

884

o-Aminobenzoic acid

-70.8

-2.6

3.4

-2.6

3.5

0.2

885

p-Aminobenzoic acid

-70.2

-5.2

2.5

-5.2

0.9

-0.1

886

m-Aminobenzoic acid

-69.2

-4.4

2.8

-4.4

0.8

2.6

887

Phenylnitromethane

7.3

8.5

-2.1

8.5

4.0

3.9

888

p-Nitrotoluene

7.4

6.2

-7.1

6.2

-2.8

-0.2

889

Methyl N,N-,a,a-tetramethylglycinate

-108.1

2.7

8.4

2.7

11.9

8.9

890

2-Amino-2-phenylacetic acid

-67.0

-4.6

5.8

-4.6

0.1

1.6

891

N-Phenylglycine

-64.2

-7.7

0.3

-7.7

-4.6

-1.9

892

2,6-Dimethylnitrobenzene

2.1

10.1

-4.9

10.1

-1.9

-3.1

893

2-Nitro-m-xylene

2.1

10.1

-4.9

10.1

2.5

-3.5

894

8-Aminocaprylic acid

-125.0

-7.8

4.0

-7.8

-1.3

0.0

895

2-Methyl-1H-isoindole-1,3(2H)-dione

-55.9

-14.9

-5.2

-14.9

10.3

11.0

896

Phenylalanine

-69.3

-9.5

1.4

-9.5

-3.6

-3.1

897

Nitromesitylene

-6.4

10.5

-5.1

10.5

-3.1

-6.4

898

2,2,6,6-Tetramethyl-4-oxo-1-piperidinyloxy

-51.5

-13.6

-3.9

-13.6

-3.5

-19.4

899

1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinone

-71.2

4.8

8.9

4.8

0.9

-14.0

900

4-Hydroxy-2,2,6,6-tetramethyl-1-piperidinyloxy

-69.6

-3.8

4.7

-3.8

0.8

-15.5

901

1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinol

-82.5

9.1

11.8

9.1

-0.9

-16.1

902

1-Nitroso-4-naphthalenol

-4.9

25.2

22.9

25.2

18.5

22.4

903

2-Nitroso-1-naphthalenol

-1.3

13.1

10.4

13.1

12.8

14.3

904

1-Nitroso-2-naphthalenol

8.6

8.2

0.9

8.2

3.1

4.5

905

N,N-Dimethyl 4-methoxybenzamide

-53.7

-15.2

-11.5

-15.2

-1.6

-5.2

906

1-Nitroadamantane

-45.7

12.8

7.1

12.8

7.8

3.2

907

2-Nitroadamantane

-43.0

12.7

6.8

12.7

6.9

2.3

908

Phenol, 2-[(phenylimino)methyl]-, N-oxide

12.9

9.6

-1.9

9.6

8.7

2.5

909

Benzenamine, N-[(4-methoxyphenyl)methylene]-, N-oxide

26.2

2.8

-9.1

2.8

4.5

-4.7

910

N-(3-Phenoxy-2-hydroxypropyl)aniline

-44.1

3.2

10.6

3.2

11.8

5.0

911

Methyl nitrate

-29.1

9.2

-6.0

9.2

-3.4

-7.7

912

Oxamic acid

-132.0

-5.7

5.4

-5.7

3.8

11.4

913

Ethyl nitrate

-36.8

7.3

-7.3

7.3

0.4

-8.3

914

Serine

-133.5

-4.4

8.3

-4.4

-7.2

-3.8

915

2-Nitrofuran

-6.9

9.2

-5.9

9.2

-3.6

2.6

916

Threonine

-140.5

-5.0

8.8

-5.0

-3.2

-6.5

917

o-Nitrophenol

-30.8

9.9

-3.7

9.9

-2.6

-0.4

918

p-Nitrophenol

-27.4

7.9

-2.7

7.9

-4.4

-0.8

919

m-Nitrophenol

-25.2

8.6

-2.9

8.6

-4.5

1.0

920

Tyrosine

-111.6

-6.8

6.0

-6.8

-6.5

-5.4

921

Aspartic acid

-185.9

-11.5

8.1

-11.5

-1.4

-0.4

922

Glutamic acid

-189.7

-13.9

6.1

-13.9

-3.2

-2.9

923

4-Nitrocatechol

-69.3

10.4

0.6

10.4

-5.3

1.6

924

p-Nitrobenzoic acid

-68.7

-4.6

-8.5

-4.6

-4.2

1.8

925

2-(Diacetoxymethyl)-5-nitrofuran

-184.4

-17.4

-12.4

-17.4

2.2

2.3

926

Diazomethane

71.0

0.9

-5.6

0.9

-10.0

-13.0

927

N=N-CH2

79.0

-2.2

-1.8

-2.2

12.6

17.1

928

Methylhydrazine

22.6

6.3

6.8

6.3

-4.7

-8.5

929

Cyanogen

73.8

-5.3

4.9

-5.3

3.6

0.4

930

1,1-Dimethylhydrazine

20.0

4.7

4.6

4.7

-4.9

-7.5

931

1,2-Dimethylhydrazine

22.0

3.6

3.7

3.6

-6.5

-8.8

932

Imidazole

31.8

1.4

2.5

1.4

-0.5

2.3

933

1H-Pyrazole

42.9

3.4

1.4

3.4

5.9

-0.1

934

1,2-Propanediamine

-12.8

4.2

7.6

4.2

-0.5

-0.3

935

Dicyanoacetylene

126.5

-4.5

3.9

-4.5

1.5

1.7

936

Fumaronitrile

81.3

-10.3

3.9

-10.3

4.6

-1.6

937

Pyrazine

46.9

-4.3

-1.4

-4.3

-7.7

0.7

938

1,3-Diazine

47.0

-11.0

-5.6

-11.0

-9.1

-1.9

939

Succinonitrile

50.1

-12.1

5.4

-12.1

7.1

0.8

940

Pyridazine

66.5

-3.3

-2.4

-3.3

-10.6

-11.3

941

2-Methyl-1H-imidazole

21.5

0.2

1.6

0.2

-0.3

2.0

942

1,4,5,6-Tetrahydropyrimidine

13.2

1.0

4.6

1.0

-3.6

0.1

943

(Dimethylamino) acetonitrile

27.3

-5.7

3.3

-5.7

-0.4

2.3

944

Piperazine

6.0

-0.8

3.5

-0.8

-10.0

-4.6

945

2-Aminopyridine

28.2

-1.6

1.7

-1.6

-1.9

1.9

946

4-Aminopyridine

31.1

-0.9

2.1

-0.9

-3.7

-1.9

947

3-Aminopyridine

34.5

-0.3

1.0

-0.3

-6.4

-1.8

948

Dimethyl propanedinitrile

47.1

-10.2

6.8

-10.2

7.5

-0.3

949

2-Ethyl-1H-imidazole

16.3

-0.3

1.4

-0.3

0.1

2.9

950

Diethylcyanamide

15.2

-4.0

3.8

-4.0

7.7

5.8

951

Butylmethyldiazine

18.9

-3.1

-1.3

-3.1

-8.2

-1.4

952

N,N-Dimethyl-1,3-propanediamine

-8.3

-0.3

2.5

-0.3

-5.8

-0.8

953

3-Cyanopyridine

66.4

-10.7

-0.4

-10.7

-0.2

0.2

954

2-Cyanopyridine

67.1

-9.8

0.2

-9.8

-0.1

2.1

955

4-Cyanopyridine

67.8

-10.5

-0.9

-10.5

-1.1

-0.5

956

2,3-Dimethyl pyrazine

30.1

-6.5

-5.1

-6.5

-9.4

-1.6

957

Hexanedinitrile

35.7

-12.5

6.1

-12.5

9.5

3.2

958

Phenylhydrazine

48.5

2.9

3.6

2.9

-0.9

-6.6

959

3(Dimethylamino) propanenitrile

21.6

-1.1

-4.0

-13.7

-6.1

-3.8

960

Triethylenediamine

21.6

-13.7

2.4

-1.1

-18.9

-16.5

961

Tetramethyldiazetine

35.9

5.0

5.5

5.0

-1.5

3.6

962

1,2-Diisopropyldiazine

8.6

-1.2

0.1

-1.2

-2.8

-0.6

963

1,2-Diisopropyldiazene

8.6

-1.2

0.1

-2.8

-2.9

-0.6

964

azo-n-Propane

8.6

-2.8

-1.2

-1.2

-2.7

-0.1

965

Dipropyldiazine

12.4

-4.4

-2.1

-4.4

-6.8

-0.6

966

1H-Benzimidazole

43.4

-1.0

0.5

-1.0

4.2

7.7

967

1H-Indazole

58.1

2.5

-0.1

2.5

7.1

2.0

968

Trimethyl pyrazine

17.8

-4.0

-3.2

-4.0

-6.4

0.5

969

t-Butylmalononitrile

30.3

-4.7

12.0

-4.7

15.2

4.9

970

1-Methyl-1-phenylhydrazine

50.4

0.7

0.5

0.7

-3.6

-7.3

971

1-Piperidineacetonitrile

19.8

-8.5

3.4

-8.5

-1.3

1.8

972

3,3,5,5-Tetramethyl-1-pyrazoline

9.4

1.4

3.6

1.4

-6.0

-6.7

973

p-Dicyanobenzene

85.6

-13.0

2.8

-13.0

9.1

2.7

974

m-Dicyanobenzene

86.7

-14.0

2.1

-14.0

8.2

1.8

975

o-Dicyanobenzene

87.8

-12.4

2.6

-12.4

8.7

2.3

976

Quinoxaline

57.4

-2.7

0.1

-2.7

-1.4

7.4

977

Quinazoline

58.1

-8.6

-3.8

-8.6

-3.7

3.7

978

Phthalazine

78.9

-3.0

-2.0

-3.0

-6.7

-7.7

979

Tetramethylpyrazine

13.1

-6.1

-8.0

-6.1

-10.6

-3.9

980

Tetramethylbutanedinitrile

24.1

-7.1

9.6

-7.1

16.3

3.5

981

n-Pentylmalonodinitrile

32.5

-13.1

5.1

-13.1

6.2

1.5

982

1,4-Dimethyl-2,3-diaza-bicyclo[2.2.2]oct-2-ene

22.1

1.9

4.7

1.9

-7.9

-11.1

983

3,4,5,6-Tetrahydro-3,3,6,6-tetramethylpyridazine

10.0

4.6

5.3

4.6

-9.4

-13.8

984

Di-tert-butyldiazine

-8.7

2.1

3.6

2.1

3.6

2.3

985

Di-n-butyldiazine

2.2

-6.0

-3.0

-6.0

-7.4

-0.2

986

1,2-Dibutylhydrazine

-14.2

-1.3

1.4

-1.3

-4.3

-6.0

987

8-Quinolinamine

44.8

-0.1

0.3

-0.1

0.5

3.2

988

6-Quinolinamine

49.3

-2.6

-1.1

-2.6

-4.1

-0.7

989

3-Quinolinamine

49.8

-2.2

-1.2

-2.2

-4.6

0.4

990

5-Quinolinamine

50.3

-2.6

-0.7

-2.6

-4.0

-1.0

991

2-(Diethylamino)-pentanenitrile

-1.1

-6.1

3.7

-6.1

1.8

3.4

992

2,4-Bipyridyl

67.9

-9.5

-4.9

-9.5

-5.7

0.1

993

2,2-Bipyridyl

69.1

-14.5

-9.7

-14.5

-6.6

-0.9

994

4,4'-Bipyridine

70.1

-10.0

-5.2

-10.0

-7.9

-2.9

995

2,3-Dimethyl quinoxaline

41.3

-5.0

-3.4

-5.0

-2.5

3.9

996

alpha N,N-dimethylamino phenylacetonitrile

52.7

-8.8

-1.8

-8.8

-4.5

-4.3

997

Ethyl(1,1-dimethylpropyl)malonodinitrile

14.6

0.0

15.4

0.0

19.6

8.9

998

Meso-2,3-diethyl-2,3-dimethylsuccinodinitrile

15.3

-5.8

10.1

-5.8

17.6

5.2

999

Methyl(1,1,2-trimethylpropyl)malonodinitrile

19.0

2.0

16.4

2.0

18.7

6.1

1000

Phenazine

80.9

-8.6

-7.4

-8.6

-2.2

4.7

1001

Phenazone

89.9

0.2

-0.2

0.2

-5.3

-3.8

1002

cis-Azobenzene

107.7

-0.2

-1.0

-0.2

-14.9

-15.8

1003

4,4'-Dimethyl-2,2'-bipyridine

50.0

-12.5

-8.9

-12.5

-6.6

-3.3

1004

1,(1-Piperidinyl) cyclohexanecarbonitrile

0.8

-5.0

7.8

-5.0

1.6

0.1

1005

a-Phenyl-1-piperidineacetonitrile

45.4

-9.4

3.5

-9.4

2.4

1.7

1006

2,2'-Biquinoline

83.2

-1.6

2.3

-1.6

14.5

19.0

1007

Tetraisobutylsuccinonitrile

-26.7

-2.7

11.7

-2.7

13.3

0.4

1008

Urea

-58.7

0.2

10.5

0.2

11.7

10.5

1009

N-Methyl urea

-56.3

-4.5

5.3

-4.5

8.7

7.5

1010

Dimethyl furazan

25.6

5.2

-2.7

5.2

29.6

8.6

1011

Isopropylurea

-69.3

-6.9

3.3

-6.9

9.0

4.0

1012

5-Amino-3,4-dimethylisoxazole

1.2

0.2

-0.4

0.2

13.1

4.3

1013

(1-Methylpropyl) urea

-73.4

-8.4

2.1

-8.4

8.7

4.1

1014

N,N-diethylurea

-65.1

-9.0

-0.9

-9.0

5.1

2.0

1015

Tetramethylurea

-49.1

-10.7

-4.8

-10.7

0.9

4.3

1016

Oxalamide

-92.5

-7.3

4.0

-7.3

11.6

10.1

1017

Acetyl-urea

-105.6

-5.4

9.8

-5.4

15.6

6.8

1018

Propanediamide

-99.5

-7.0

5.7

-7.0

11.2

2.3

1019

Uracil

-72.4

-13.4

0.7

-13.4

4.6

-3.2

1020

Pyrazine-1,4-dioxide

36.3

25.6

3.0

25.6

3.0

-3.3

1021

Thymine

-78.6

-16.1

-2.9

-16.1

2.0

-4.4

1022

p-Nitroaniline

13.2

9.1

-1.2

9.1

-2.6

-1.1

1023

m-Nitroaniline

14.9

10.0

-1.0

10.0

-2.5

2.1

1024

Lysine

-102.5

-10.1

4.8

-10.1

-7.9

-6.3

1025

Isophthalamide

-70.3

-7.6

6.9

-7.6

15.0

9.3

1026

Teraphthalamide

-69.7

-7.3

6.8

-7.3

14.9

9.2

1027

N,N-Dimethyl-p-nitroaniline

16.1

5.5

-7.7

5.5

-7.0

-2.0

1028

N,N-Dimethyl-m-nitroaniline

17.4

7.5

-6.4

7.5

-5.3

0.8

1029

Tryptophan

-51.6

-5.1

6.2

-5.1

-1.8

-3.6

1030

Barbituric acid

-121.8

-26.1

-5.3

-26.1

-2.3

-10.4

1031

Asparagine

-137.8

-13.1

6.4

-13.1

0.8

-3.3

1032

Glutamine

-142.4

-13.2

7.3

-13.2

0.9

-2.8

1033

8-Hydroxy-5-nitroquinoline

-0.4

3.6

-6.6

3.6

-4.2

-0.5

1034

m-Dinitrobenzene

11.3

15.7

-6.0

15.7

-2.2

6.0

1035

p-Dinitrobenzene

13.3

14.4

-7.8

14.4

-3.3

4.8

1036

o-Dinitrobenzene

20.2

19.0

-4.3

19.0

-5.1

5.1

1037

2,4-Dinitrotoluene

7.9

16.8

-6.7

16.8

-4.5

-1.3

1038

Dinitrophenylmethane

8.3

23.6

2.0

23.6

8.7

12.1

1039

N,N'-Bis(m-methoxyphenyl) terephthalamide

-81.3

-23.5

-8.4

-23.5

10.3

-9.3

1040

N,N'-Bis(p-methoxyphenyl) terephthalamide

-76.6

-25.6

-12.0

-25.6

5.7

-8.3

1041

N,N'-Bis(o-methoxyphenyl) terephthalamide

-74.2

-30.2

-18.0

-30.2

6.3

-9.2

1042

1,3,5-Triazine

54.0

-15.1

-2.4

-15.1

-7.9

5.1

1043

Ethylenetricarbonitrile

124.4

-15.5

6.5

-15.5

2.4

-5.1

1044

1,1,1-Ethanetricarbonitrile

101.0

-13.8

12.8

-13.8

3.4

-4.7

1045

1,3,5-Tricyanobenzene

121.8

-18.9

7.0

-18.9

10.8

1.8

1046

1,1,1-Tricyano-2-phenyl ethane

129.2

-17.1

11.2

-17.1

7.7

-2.9

1047

2,2',6',2'-Terpyridine

94.3

-14.4

-4.8

-14.4

0.4

8.3

1048

4-Amino-2(1H)-pyrimidinone

-14.2

-10.7

3.6

-10.7

-1.8

7.8

1049

Imidodicarbonic diamide

-104.4

-11.9

8.5

-11.9

18.0

9.2

1050

Histidine

-63.5

-6.7

10.5

-6.7

-1.0

1.2

1051

1,3,5-Triazine-2,4,6(1H,3H,5H)-trione

-134.8

-25.8

1.5

-25.8

10.1

3.9

1052

1,3,5-Trimethyl-s-triazine-2,4,6-trione

-141.1

-28.8

-5.3

-28.8

19.3

12.0

1053

2,4,6-Trimethoxy-s-triazine

-70.1

-55.5

-31.1

-55.5

-11.2

1.1

1054

Methyldinitramine

10.3

35.3

8.8

35.3

4.7

-3.5

1055

2,4,6-Trinitrotoluene

12.9

22.8

-10.5

22.8

-9.8

-3.9

1056

2,4,6-Trinitroanisole

-5.8

15.9

-15.7

15.9

-20.0

-12.5

1057

2,4,6-Trinitrophenetole

-20.1

20.7

-10.5

20.7

-9.2

-6.9

1058

Glycerol trinitrate

-64.7

15.2

-19.2

15.2

-13.4

-34.7

1059

2-H-Tetrazole

80.0

-1.9

0.4

-1.9

8.4

0.0

1060

Tetracyanoethylene

168.5

-18.5

9.8

-18.5

0.5

-7.8

1061

Argenine

-84.3

-15.8

9.9

-15.8

-0.6

1.3

1062

Tetranitromethane

18.5

58.6

2.3

58.6

-12.2

15.1

1063

Pentaerythritol tetranitrate

-92.5

20.9

-19.7

20.9

-5.9

-39.2

1064

Melamine

12.4

-16.0

14.0

-16.0

12.3

30.1

1065

Hexanitroethane

42.8

72.5

-9.9

72.5

-14.8

15.2

1066

Bis(2,2,2-trinitroethyl)-amine

11.3

58.8

-4.4

58.8

-6.1

15.6

1067

Thioformaldehyde

24.3

-0.8

-3.0

-0.8

13.3

13.3

1068

Thiomethanol

-5.4

-3.9

-5.8

-3.9

-0.1

2.0

1069

Thiirane

19.7

-5.7

-8.6

-5.7

9.1

5.4

1070

Thioethanol

-11.0

-4.6

-6.3

-4.6

2.2

0.8

1071

Dimethyl thioether

-8.9

-6.5

-8.9

-6.5

-2.1

3.7

1072

Isopropanthiol

-18.1

-4.2

-6.1

-4.2

3.7

-1.6

1073

1-Propanthiol

-16.2

-5.5

-6.6

-5.5

2.1

0.9

1074

Methylethylthioether

-14.2

-7.4

-9.6

-7.4

0.1

2.3

1075

Thiophene

27.6

1.2

-2.6

1.2

3.1

3.0

1076

2,5-Dihydrothiophene

20.9

-7.0

-6.9

-7.0

-6.1

-9.6

1077

2,3-Dihydrothiophene

21.8

-6.0

-7.1

-6.0

-8.4

-10.3

1078

Tetrahydrothiophene

-8.1

-7.3

-8.0

-7.3

-2.3

-4.2

1079

trans dimethylthiirane

0.9

-4.0

-7.4

-4.0

14.2

4.7

1080

cis Dimethylthiirane

2.7

-4.3

-7.8

-4.3

13.2

3.8

1081

Butanethiol

-21.1

-6.5

-7.3

-6.5

1.6

0.9

1082

Diethyl thioether

-19.9

-7.1

-9.6

-7.1

0.6

0.6

1083

Methylpropylthioether

-19.5

-8.1

-9.8

-8.1

0.0

2.6

1084

Thiacyclohexane

-15.1

-7.9

-8.2

-7.9

-0.7

-2.7

1085

Cyclopentanthiol

-11.4

-6.1

-5.3

-6.1

-3.7

-6.9

1086

Thiophenol

26.9

-4.4

-5.6

-4.4

0.7

-2.8

1087

Cyclohexanethiol

-23.0

-6.4

-5.5

-6.4

1.2

-3.4

1088

2-Methyl-2-pentanethiol

-35.4

-2.1

-3.7

-2.1

8.0

-2.5

1089

2,3-Dimethyl-2-butanethiol

-35.3

1.0

-1.6

1.0

10.8

-1.5

1090

Butyl ethyl sulfide

-30.3

-9.5

-10.5

-9.5

2.3

1.8

1091

Methyl pentyl sulfide

-29.1

-10.4

-11.4

-10.4

-1.2

2.2

1092

Methyl phenyl sulfide

23.3

-7.5

-8.5

-7.5

-0.1

-0.4

1093

Toluenethiol

23.6

-8.2

-8.0

-8.2

1.3

-2.7

1094

3(tert-Butyl)-1-propene

-11.1

-0.8

-2.0

-0.8

9.5

-3.9

1095

1-Heptanethiol

-35.7

-9.7

-9.4

-9.7

-0.1

0.5

1096

Ethyl phenyl sulfide

18.4

-9.1

-9.5

-9.1

1.8

-2.3

1097

Benzyl methyl sulfide

19.0

-9.7

-10.1

-9.7

0.4

0.1

1098

Di-tert-butyl sulfide

-45.1

1.0

-2.9

1.0

10.8

-8.4

1099

Diisobutyl sulfide

-42.9

-7.5

-8.6

-7.5

5.5

1.4

1100

Carbon oxysulfide

-33.9

-8.2

-8.6

-8.2

10.1

8.2

1101

Ethyne sulfenic acid

24.4

14.3

15.7

14.3

-20.6

0.0

1102

Thiolacetic acid

-43.5

-5.2

-5.2

-5.2

4.6

-4.7

1103

Dimethyl sulfoxide

-36.1

14.1

7.5

14.1

-2.8

3.3

1104

Diethyl sulfoxide

-49.1

17.0

10.2

17.0

3.4

6.2

1105

Benzenesulfenic acid

-8.1

5.5

5.6

5.5

-7.7

-1.9

1106

Dipropyl sulfoxide

-60.9

12.9

7.6

12.9

5.3

7.8

1107

Phenoxathiin

30.1

-10.8

-10.5

-10.8

1.1

-11.3

1108

Diphenyl sulfoxide

25.6

15.7

12.1

15.7

6.1

4.5

1109

Thioxanthone

22.5

-10.8

-9.1

-10.8

5.3

-3.5

1110

Dimethyl sulfone

-89.1

27.5

24.1

27.5

12.7

-5.1

1111

Methylethyl sulfone

-97.6

28.9

25.7