Environmental Engineering Reference
In-Depth Information
TABLE 3.13
Correlations for Aqueous Solubility Using SARs
Compound Class
r
2
Type
a
1
a
2
a
3
Solubility and molecular surface area,
A
m
(
Å
2
)
: log
C
i
=
a
1
+
a
2
A
m
+
a
3
t
m
Aliphatic alcohols
(l)
3.80
−
0.0317
—
0.986
Aliphatic hydrocarbons
(l)
0.73
−
0.0323
—
0.980
Alkylbenzenes
(l)
2.77
−
0.0184
—
0.988
−
0.0282
−
0.0095
Polycyclic aromatics
(s)
1.42
0.988
−
0.0422
−
0.0103
Halogenated benzenes
(s)
3.29
0.997
Polychlorinated biphenyls
(s)
1.21
−
0.0354
−
0.0099
0.996
r
2
Compound Class
Type
a
b
c
Solubility and molecular volume
bV
m
, where volume is in 0.01 Å
3
Variety of compounds
log
C
i
=
a
+
Liquids
1.22
−
2.91
—
0.506
log
C
i
=
a
+
bV
m
+
cV
H
, where
V
H
accounts for the polarity
Variety of compounds
Liquids
0.72
−
3.73
4.10
0.960
log
C
i
ct
m
, where
t
m
is the melting point in
◦
C
=
a
+
bV
m
+
PAHs
Solids and liquids
3.00
−
0.024
−
0.010
0.975
Solubility and octanol-water partition constants: log
C
i
=
a
log
K
ow
+
bt
m
+
c
Alcohols
1.113
—
−
0.926
0.935
Ketones
1.229
—
−
0.720
0.960
Esters
1.013
—
−
0.520
0.980
Ethers
1.182
—
−
0.935
0.880
Alkyl halides
1.221
—
−
0.832
0.861
Alkynes
1.294
—
−
1.043
0.908
Alkenes
1.294
—
−
0.248
0.970
Benzene and derivatives
0.996
—
−
0.339
0.951
Alkanes
1.237
—
+
0.248
0.908
Halobenzenes
0.987
0.0095
0.718
0.990
Polynuclear aromatics
0.880
0.01
0.012
0.979
PCBs
1.000
0.01
0.020
—
Alkyl benzoates
1.14
0.005
−
0.51
0.991
Mixed drugs
1.13
0.012
−
1.02
0.955
Priority pollutants
1.12
0.017
−
0.455
0.960
Acids, bases, and neutrals
0.99
0.01
−
0.47
0.912
Steroids
0.88
0.01
0.17
0.850
by summing the group contributions. The basic idea behind the group contribution
approach is that whereas there are thousands of compounds, there are only a small
number of functional groups that make up these compounds through a variety of per-
mutations and combinations. An excellent example of such a maxim can be seen if
we consider the variation in solubility among a homologous series of aliphatic hydro-
carbons. McAuliffe (1966) reported careful studies of the solubility of homologous
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