Estimation of HSP from Group Contribution Methods

Appendix

C8

Table C8-2 Coefcients in Group Contribution Methods

Lydersen
Group

Gi (Tc)

Joback
Gi (Pc)

Gi (Vc)

Group

Gi (Tc)

Gi (Pc)

Gi (Vc)

CH3

0.0200

0.2270

55.0

CH3

0.0141

0.0012

65.0

CH2

0.0200

0.2270

55.0

CH2

0.0189

0.0000

56.0

>CH

0.0120

0.2100

51.0

>CH

0.0164

0.0020

41.0

hC

0.0020

0.0016

37.0

hCH

0.0027

0.0008

46.0

>C<

0.0000

0.2100

41.0

>C<

0.0067

0.0043

27.0

C<

0.0000

0.1980

36.0

C<

0.0117

0.0011

38.0

0.0000

0.1980

36.0

0.0026

0.0028

36.0

CH

0.0050

0.1530

36.0

CH

0.0129

0.0006

46.0

CH2

0.0180

0.1980

45.0

CH2

0.0113

0.0028

56.0

F

0.0180

0.2240

18.0

F

0.0111

0.0057

27.0

Cl

0.0170

0.3200

49.0

Cl

0.0105

-0.0049

58.0

Br

0.0100

0.5000

70.0

Br

0.0133

0.0057

71.0

I

0.0120

0.8300

95.0

I

0.0068

0.0034

97.0

Halogen groups

Oxygen groups
OH (alcohol)

0.0820

0.0600

18.0

OH (alcohol)

0.0741

0.0112

28.0

O (non-ring)

0.0210

0.1600

20.0

O (non-ring)

0.0168

0.0015

18.0

>CO (non-ring)

0.0400

0.2900

60.0

>CO (non-ring)

0.0380

0.0031

62.0

COOH

0.0850

0.4000

80.0

COO

0.0470

0.4700

80.0

HCO

0.0480

0.3300

73.0

B<

0.0300

0.0000

0.0

CN

0.0600

0.3600

80.0

>N

0.0140

0.1700

42.0

>NH

0.0310

0.1350

37.0

NH2

0.0310

0.0950

28.0

NO2

0.0550

0.4200

78.0

S

0.0150

0.2700

55.0

SH

0.0150

0.2700

55.0

0.0030

0.2400

47.0

>Si<

0.0300

0.5400

0.0

Other groups

(Continued )

629