Accuracy of Prediction of Entropy (Home)

Formula

Molecule

B5H9

Pentaborane(9)

67.07

72.63

5.56

B5H11

Pentaborane(11)

76.72

72.63

-4.09

C2H2

Acetylene

48.01

47.11

-0.90

C3H6

Cyclopropane

56.76

56.66

-0.10

C3H8

Propane

64.60

66.14

1.54

BC3H9

Trimethylborane

75.93

72.53

-3.40

C6H6

Benzene

64.34

64.61

0.27

C10H8

Naphthalene

79.61

79.29

-0.32

CNH5

Methylamine

58.05

57.51

-0.54

C2NH3

Acetonitrile

58.17

57.45

-0.72

C2NH7

Dimethylamine

65.27

64.72

-0.55

C2NH7

Ethylamine

67.83

63.50

-4.33

C3NH9

Trimethylamine

68.62

69.26

0.64

C6NH7

Aniline

75.98

73.72

-2.26

C7NH9

m-Toluidine

84.25

80.83

-3.42

C7NH9

o-Toluidine

83.89

79.43

-4.46

C7NH9

p-Toluidine

82.93

80.05

-2.88

C2N2

Cyanogen

57.82

55.69

-2.13

CH2O

Formaldehyde

52.29

52.28

-0.01

CH4O

Methanol

57.34

56.91

-0.43

C2H2O

Ketene

59.18

57.43

-1.75

C2H6O

Dimethyl ether

63.67

64.83

1.16

C2H6O

Ethanol

67.30

67.17

-0.13

C3H6O

Acetone

70.58

67.85

-2.73

C3H6O

Propanal

72.78

68.55

-4.23

C3H8O

Isopropanol

73.90

72.55

-1.35

C3H8O

Propanol

77.10

70.61

-6.49

C4H4O

Furan

63.86

64.16

0.30

C4H6O

2,3-Dihydrofuran

72.54

68.18

-4.36

C2H2O2

trans Glyoxal

65.13

65.55

0.42

C2H4O2

Acetic acid

67.76

67.64

-0.12

C2H6O2

Ethylene glycol

72.61

65.45

-7.16

C3H6O2

Methyl acetate

77.53

71.22

-6.31

CNH3O2

Nitromethane

67.61

66.66

-0.95

C2NH5O2

Nitroethane

76.60

69.25

-7.35

C6NH5O2

Nitrobenzene

83.36

81.26

-2.10

CNH3O3

Methyl nitrate

73.08

70.57

-2.51

C3NH7O3

Propyl nitrate

41.84

80.41

38.57

CN2H2O4

Dinitromethane

85.59

78.16

-7.43

CN4O8

Tetranitromethane

120.38

95.44

-24.94

C3N3H5O9

Glycerol trinitrate

130.47

94.70

-35.77

C5N4H8O12

Pentaerythritol tetranitrate

146.92

103.78

-43.14

F

Fluorine, atom

37.95

34.77

-3.18

CH3F

Fluoromethane

53.27

53.23

-0.04

C2HF

Fluoroacetylene

55.38

54.24

-1.14

C2H5F

Fluoroethane

63.21

63.00

-0.21

CNF

Cyanogen fluoride

53.70

53.02

-0.68

F2

Fluorine

48.47

48.45

-0.02

OF2

Difluorine oxide

59.15

58.85

-0.30

C2H3F3

1,1,1-Trifluoroethane

66.90

68.61

1.71

NF3

Nitrogen trifluoride

62.33

62.62

0.29

C2NF3

Trifluoroacetonitrile

71.24

71.13

-0.11

CF4

Carbon tetrafluoride

62.52

63.69

1.17

C2F6

Hexafluoroethane

79.42

76.55

-2.87

NaF

Sodium fluoride

51.72

51.98

0.26

SiCH6

Methylsilane

66.63

60.87

-5.76

SiC3H10

Trimethylsilane

79.11

77.51

-1.60

SiC4H12

Tetramethylsilane

85.80

87.40

1.60

Si2C6H18O

Hexamethyldisiloxane

127.87

108.11

-19.76

PF3

Phosphorus trifluoride

65.27

66.97

1.70

POF3

Phosphorus oxyfluoride

68.21

71.49

3.28

CH4S

Thiomethanol

60.99

59.79

-1.20

C2H6S

Thioethanol

70.79

67.38

-3.41

C3H6S

Thietane

68.12

65.96

-2.16

C4H10S

Diethyl thioether

87.98

76.18

-11.80

C2H6SO2

Dimethyl sulfone

74.24

75.28

1.04

SO2F2

Sulfuryl fluoride

67.88

71.88

4.00

CH3Cl

Methyl chloride

56.07

55.99

-0.08

C2HCl

Chloroacetylene

57.84

56.39

-1.45

C2H5Cl

Chloroethane

65.97

65.64

-0.33

CNCl

Cyanogen chloride

56.45

55.69

-0.76

ClF

Chlorine fluoride

52.08

55.69

3.61

ClF3

Chlorine trifluoride

67.30

69.34

2.04

Cl2

Chlorine

53.32

53.20

-0.12

CH2Cl2

Dichloromethane

64.58

64.52

-0.06

CCl2O

Carbonyl chloride

67.75

67.59

-0.16

SCl2O2

Sulfuryl chloride

74.55

76.05

1.50

BCl3

Boron trichloride

69.33

76.05

6.72

C2H3Cl3

1,1,1-Trichloroethane

77.22

76.47

-0.75

SiHCl3

Trichlorosilane

75.02

76.72

1.70

PCl3

Phosphorus trichloride

74.52

75.34

0.82

PCl3O

Phosphorus oxychloride

77.80

79.54

1.74

SiCl4

Silicon tetrachloride

79.04

81.52

2.48

Ar

Argon, atom

37.00

36.98

-0.02

TiCl4

Titanium tetrachloride

84.42

80.03

-4.39

CrO3

Chromium(VI) trioxide

63.62

65.20

1.58

CrCl2O2

Chromium dioxide dichloride

78.82

80.43

1.61

GeH3F

Fluorogermane

60.42

60.72

0.30

GeCl4

Germanium tetrachloride

83.10

85.48

2.38

AsH3

Arsine

53.25

53.18

-0.07

AsF3

Arsenic trifluoride

69.10

71.19

2.09

AsCl3

Arsenic trichloride

78.20

79.05

0.85

HBr

Hydrogen bromide

47.49

47.52

0.03

CH3Br

Bromomethane

58.89

58.79

-0.10

C2HBr

Bromoacetylene

60.63

58.98

-1.65

C2H5Br

Bromoethane

68.52

68.48

-0.04

CNBr

Cyanogen bromide

59.34

58.52

-0.82

NBrO

Nitrosyl bromide

65.41

64.15

-1.26

BrF

Bromine fluoride

54.73

54.60

-0.13

BrF3

Bromine trifluoride

69.91

71.01

1.10

BrF5

Bromine pentafluoride

76.53

80.18

3.65

SiH3Br

Bromosilane

62.72

63.26

0.54

BrCl

Bromine chloride

57.38

57.36

-0.02

GeH3Br

Bromogermane

65.68

66.52

0.84

Br2

Bromine

58.67

58.71

0.04

CBr2F2

Difluorodibromomethane

77.75

78.45

0.70

SiHBr3

Tribromosilane

83.30

84.85

1.55

AsBr3

Arsenic tribromide

86.97

80.02

-6.95

NbCl5

Niobium(V) pentachloride

95.75

89.63

-6.12

MoF6

Molybdenum(VI) hexafluoride

83.77

82.36

-1.41

SnCl4

Tin tetrachloride

87.42

81.36

-6.06

CH3I

Methyl iodide

60.73

60.75

0.02

C2H5I

Iodoethane

73.13

70.52

-2.61

CIF3

Trifluoroiodomethane

73.47

74.79

1.32

IBr

Iodine bromide

61.85

62.09

0.24

C2I2

Diiodoacetylene

74.83

72.09

-2.74

BI3

Boron triiodide

83.46

76.79

-6.67

CsHO

Cesium hydroxide

60.90

59.97

-0.93

WF6

Tungsten hexafluoride

81.53

80.62

-0.91

BiCl3

Bismuth trichloride

85.78

78.00

-7.78