The tables of data follow. Data are given for both indirect (solubility and vapor pressure)
and direct determinations of DGs. Where there is a concern that solubility reported or used may
be spuriously high the letter Q (for question) follows the value. Where both cited and measured
values are present only the measured values are used in the averaging. “Cited” values were
quoted in the reference given, generally with a literature citation, but with no experimental data;
these were often from earlier compilations. “Measured” values were from papers which gave
experimental details.
Table1. Experimental solvation energies, dioxins
name
MW
Indirect Gs
AQSOL
cited
refs
1,2,3,4,7,8hexachlorodibenzop-dioxin
1,2,3,4,7pentachlorodibenzo
-p-dioxin
1,2,3,4tetrachlorodibenzop-dioxin
1,2,3,7tetrachlorodibenzop-dioxin
1,2,4trichlorodibenzo-pdioxin
1-chlorodibenzo-pdioxin
2,3,7,8tetrachlorodibenzop-dioxin
2,3-dichlorodibenzop-dioxin
2,7-dichlorodibenzop-dioxin
2-chlorodibenzo-pdioxin
VP
Meas
.
refs
ave M
cited
refs
err
mea
s
refs
ave
atm
err
Direct Gs
Final Gs
Gs
Gs
Gs
val
kcal/mol
cited
refs
err
Meas
.
refs
ave
kcal/mol
err
Q
390.8
6
21
13
1.72E
-11
2.92E
-12
Q
22
3.67E
-10
8.44E
-10
-0.085
1.37
23
-5.07
1.94
-1.75
2.35
Q
356.4
2
4.85E
-10
24 21
,
9.10E
-11
Q
22 21
,
8.69E
-13
2.00E
-12
-5.65
1.37
21 23
,
-5.43
1.37
-5.65
1.37
Q
321.9
7
25 24
,
26 21
,
1.89E
-09
2.18E
-10
1.88E
-09
3.20E
-10
3.05E
-08
1.96E
-06
5.41E
-10
2.86E
-08
3.74E
-11
6.15E
-08
1.54E
-08
1.33E
-06
Q
8.62E
-11
1.12E Q
-09
6.84E Q
-10
3.83E
-08
Q
22 27 21
, ,
7.53E
-11
1.72E
-11
9.87E
-12
2.27E
-11
8.09E
-10
1.28E
-07
7.83E
-11
1.14E
-08
1.33E
-12
4.15E
-09
7.68E
-10
1.77E
-07
3.06E
-12
1.17E
-10
1.50E
-10
3.29E
-09
-3.81
1.52E-01
21 23
,
0.075
4.22
-3.81
0.14
Q
321.9
7
24 21
,
13
Q
21
-5.01
1.37
21 23
,
-4.79
1.37
-5.01
1.37
Q
287.5
3
218.6
4
321.9
7
253.0
8
253.0
8
218.6
4
25 24
,
25 24
,
28 24 21
, ,
25 24
,
25 29 28 24
, , ,
25 29 28 24
, , ,
26
Q
27 21
,
22 27 21
, ,
-4.05
0.058
21 23
0.00796
3.87
-4.05
0.1
-3.52
0.053
21 23
-3.43
1.37
-3.52
0.1
,
,
Q
22 21
,
27 21
,
27 21
,
27 21
,
-3.88
1.93
21 23
,
-3.82
1.37
-3.88
1.93
-3.50
0.0199
21 23
-3.52
1.37
-3.5
0.1
-3.68
0.119
21 23
1.32E-03
3.58
-3.67
0.12
-3.10
0.020
21 23
-3.54
1.37
-3.1
0.1
Q
,
Q
,
,
dibenzo-p-dioxin
octachlorodibenzop-dioxin
184.1
9
459.7
5
29 28 24 30 3
, , , ,
1
24 21
,
13 12
,
4.80E
-06
1.83E
-13
9.88E
-08
8.25E Q
-14
27 21
,
, ,
32
33 27 2
1
32
5.86E
-07
2.03E
-12
1.87E
-08
1.43E
-11
-3.15
0.0225
23 21
,
-3.20
1.37
-3.15
0.1
-0.473
4.17
21 23
-4.86
1.37
-4.44
1.37
Q
,
Table 2. Experimental solvation energies, biphenyls
name
decachlorobiphenyl
2,2',3,3',4,4',5,6'octachlorobiphenyl
2,2',3,3',4,4',5heptachlorobiphenyl
2,3,3',4,4',5,5'heptachlorobiphenyl
2,3,3',4,4',5hexachlorobiphenyl
2,3,3',4',5,6hexachlorobiphenyl
2,2',4,6,6'pentachlorobiphenyl
2',3,4,5,5'pentachlorobiphenyl
Indirect Gs
AQSOL
cited
Meas.
refs
refs
31 34
, ,
35 28
, ,
36 24
, ,
10 11
498.66 37,30
,
MW
429.77 40
395.33 40
395.33 40
40 31
, ,
29 28
, ,
36 24
, ,
360.88 30
ave M err
360.88 25,40
31 29
, ,
28 36
, ,
24 30
, ,
43
326.44
Gs
Meas.
refs
ave atm
err
kcal/mol
Final Gs
Gs
Gs
cited
refs
err
ave
kcal/mol
err
1.94E11
3.80E10
1.26E09
1.91E09
7.53E12
8.76E- Q
10
2.90E- Q
09
4.39E- Q
09
Q
Q
38 39 34
3.11E-12 1.10E-12
-2.98
0.311 37,23
41
5.95E-10 1.37E-09
-1.63
1.93 23
41 42
4.15E-11 1.85E-11
-3.92
41
4.72E-10 1.09E-09
-2.73
, ,
39
-2.79
0.327 -2.98 0.31
16
-4.63
0.159 -4.61 0.25
1.39 23
18
-4.41
0.122 -4.4
0.1
1.93
17
-3.17
0.149 -3.17
0.1
Q
Q
,
Q
Q
41
2.06E-09 4.75E-09
-2.76
1.93 37,23
41
5.81E-09 1.34E-08
-1.66
1.93 23
-3.04
0.0403 -3.04
0.1
Q
16
-4.40
0.158 -4.38 0.22
Q
4.79E- 1.10E08
07
326.44
, ,
28 36
, ,
291.99 24,30
25 45
, ,
291.99 31,28,
Meas.
refs
Q
8.85E- 2.04E09
08
3.86E- 8.89E- Q
09
09
Q
40 31
2,2',6,6'tetrachlorobiphenyl
2,3,4,5tetrachlorobiphenyl
VP
cited
refs
Direct Gs
19
-1.96
18
-3.61
0.0286 -1.96
0.1
0.129 -3.61 0.13
Q
10 46 11
, ,
1.44E- 3.32E08
08
5.87E- 2.78E- Q
08
09
Q
23 44
,
16 19
,
-2.28
0.122 -2.28 0.12
Q
45 47
,
48
4.06E-09 5.79E-10
-3.48
0.0890 23
-1.88
1.94 -3.48
0.1
36 24
, ,
,
49 50
, ,
25 31
, ,
28 36
, ,
24 37
, ,
37 46
2,4,6trichlorobiphenyl
257.55
30
10
49 25
2,5-dichlorobiphenyl
2-chlorobiphenyl
biphenyl
, ,
223.1 24,37
51 25
, ,
31 34
, ,
28 36
, ,
24 37
, ,
188.66 30
51 54
, ,
50 55
, ,
31 34
, ,
35 56
, ,
57 29
, ,
28 58
, ,
59 60
, ,
61 36
, ,
24 37
, ,
154.21 62,30
10
10
8.76E- 4.70E07
08
6.29E- 2.98E06
06
2.67E- 6.60E05
07
38 41 37
, ,
1.51E-07 3.49E-07
-2.94
1.37 37,23
38 41 37
1.36E-06 3.09E-07
-2.81
0.312 37,44,23
7.02E-06 1.04E-06
-2.69
0.0889 53,37,23
65 66
, ,
67 68
, ,
69 56
, ,
70 71
, ,
58 60
, ,
72 73
, ,
74 75
, ,
76 37
, ,
62 44
, ,
0.0929 23,77
, ,
38 34 37
, ,
52
54 38
, ,
, ,
58 60
, ,
61 42
, ,
,37,62
34 56
63 10
, ,
64
4.00E- 6.20E05
06
2.38E-05 5.38E-07
-2.21
19
-2.16
0.0225 -2.16
0.1
19 20
-2.46
0.621 -2.46
0.1
-2.18
0.149 -2.69
0.1
-2.31
0.180 -2.23
0.1
,
66 78
, ,
,
59 62
Table 3. Experimental solvation energies, ethanes
name
MW
Indirect Gs
AQSOL
cited
Meas.
refs
refs
Direct Gs
ave M
err
cited
refs
VP
Meas
. refs
Gs
ave atm
err
Gs
val
kcal/mol
51 49 55
, , ,
, , ,
28 60 24
167.8
, , ,
5 80,30,81
31 56 79
1,1,1,2tetrachloroethane
56 60 8
, ,
80
7.37E-03
2.81E-05
0
dum
my
1.63E-02
4.75E-04
-1.43
51 55 31
, , ,
, , ,
28 90 60
, , ,
24 91 80
133.4
, , ,
1 30,81,61
35 56 79
1,1,1trichloroethane
92 56 6
90
1.00E-02
, ,
0 91 80
, , , dum
3.53E-04 61
my
1.63E-01
2.71E-04
-0.247
6.66E-03
2.74E-04
-2.38
2.94E-02
1.10E-03
-2.03
51 25 55
, , ,
, , ,
28 60 24
, , ,
167.8 91,80,30,
5 81
31 56 79
1,1,2,2tetrachloroethane
dum
my
92 56 6
1.50E-02
6.31E-04
, ,
, ,
0 91 80
100
92 56 6
dum
my
51 49 55
, , ,
, ,
79 28 60
, , ,
133.4 ,61,24,80
1 ,30,81
101 31 56
1,1,2trichloroethane
dum
my
3.68E-02
9.59E-05
, ,
, ,
0 61 80
Final Gs
cited
err
refs
82 65 67
, , ,
83 56 84
, , ,
85 71 60
, , ,
86 87 73
, , ,
75 80 44
, , ,
0.0175 81,23
82 65 93
, , ,
77 94 67
, , ,
83 56 84
, , ,
85 71 60
, , ,
95 87 73
, , ,
74 75 91
, , ,
80 44 81
, , ,
0.0209 23
82 65 93
, , ,
77 67 83
, , ,
56 71 60
, , ,
95 87 73
, , ,
75 80 44
, , ,
0.0349 81,23
82 65 93
, , ,
77 94 102
, ,
66 67 83
, , ,
,56,84,85
,71,60,95
,87,73,74
,75,80,44
0.0222 ,81,23
Gs
Meas.
refs
88 80 89
, ,
ave
kcal/mol
err
-1.41
0.0192
-1.43
0.1
-0.264
0.0212
-0.26
0.1
96
-2.37
0.0166
-2.38
0.1
66
-1.97
0.00683
-1.97
0.1
96 97 92
, ,
, , ,
9 80 89
, ,
98 88 9
82 65 93
, , ,
, , ,
83 56 71
, , ,
60 95 87
, , ,
73 74 75
, , ,
80 44 81
, , ,
77 66 67
51 55 31
, , ,
, , ,
60 61 24
, , ,
98.96 80,30,81
51 55 31
, , ,
35 56 103
, ,
79 28 90
, , ,
,60,61,24
,91,80,30
98.96 ,81
56 79 28
1,1-dichloroethane
1,2-dichloroethane
dum
my
92 56 6
5.34E-02
7.00E-05
, ,
, ,
0 61 80
dum
my
2.99E-01
3.27E-04
-0.879
, , ,
, ,
24 30 81
64.51 , , ,
chloroethane
92 56 6
90
8.78E-02
4.54E-04
dum
my
, ,
, ,
dum
my
1.01E-01
2.15E-03
-1.82
56 60 6
dum
my
1.20
2.77
-0.359
dum
my
1.07
2.47
1.82
0 61 80
, ,
8.96E-02
2.06E-01
8 30 56 6
ethane
, ,
,92
-0.880
0.0709
-0.88
0.1
, , ,
, , ,
71 60 95
, , ,
73 74 75
, , ,
104 76 44
, ,
81 23
96
0.0130 , ,
106 82 65
, ,
,93,77,94
,67,83,53
,107,56,8
4 85 71 6
, , ,
0 95 87 7
, , ,
3 75 76 4
, , ,
dum
4 81 23
1.93 , ,
my
110 106 8
, ,
2 65 68 8
, , ,
3 107 69
, , ,
84 70 71
, , ,
111 75 76
, ,
,112,113,
<Wilhe
lm,
1977>,
23 93 77
, , ,
94 55 67
, , ,
56 85 60
, , ,
1.36 114,115,8 116,117
-1.76
0.0194
-1.8
0.1
-0.390
0.0355
-0.39
0.1
1.87
0.000325
1.87
0.1
77 67 56
1
51 105 10
, ,
, , ,
30.07 0,61
96 66 97
82 65 93
51 55 56
105 60 61
0.00101
23
109 56
, ,
108
2.01E-03
4.32E-05
60 61
,
7 73 74 4
, , ,
4
77 83 119
51 49 31
hexachloroethane
, , ,
28 60 43
236.7
, , ,
4 24,30,81
dum
my
4.03E-05
9.27E-05
60
1.71E-03
1.71E-04
56 60
118 100
,
3.08E-03
7.29E-04
0.671
dum
my
5.29E-03
5.03E-04
-1.23
51 28 30
, , ,
, , ,
202.3 56,60,24
81 55 31
pentachloroethane
120
,
, ,
,53,84,85
,71,95,44
1.37 ,81,23
82 65 121
, ,
,75,81,23
,93,77,67
,83,56,71
0.0818 ,73
96
dum
my
-0.641
0.00990
-0.64
0.1
-0.389
1.37
-1.23
0.1
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