Handbook of Solvents - George Wypych - ChemTech - Ventech!

5.3 Methods of calculation of solubility parameters 261
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5.3 METHODS OF CALCULATION OF SOLUBILITY PARAMETERS OF
SOLVENTS AND POLYMERS
Valery Yu. Senichev, Vasiliy V. Tereshatov
Institute of Technical Chemistry
Ural Branch of Russian Academy of Sciences, Perm, Russia
The methods of calculation of solubility parameters are based on the assumption that energy
of intermolecular interactions is additive. Thus, the value of an intermolecular attraction can
be calculated by addition of the contributions of cohesion energy of atoms or groups of atoms
incorporated in the structure of a given molecule. Various authors use different physical
parameters for contributions of individual atoms.
Dunkel proposed to use a molar latent heat of vaporization 1 as an additive value, describing
intermolecular interactions. He represented it as a sum of the contributions of latent
heat of vaporization of individual atoms or groups of atoms at room temperature.
Small’s method 2 received the greatest interest. Small has used the data of Scatchard 3
showing that the square root of a product of cohesion energy of substance and its volume is a
linear function of a number of carbon atoms in a molecule of substance. He also proposed
additive constants for various groups of organic molecules that permit calculation of (EV) 1/2
value. He named these constants as molar attraction constants, F i:
( )
12 /
=∑
EV F i
i
[5.3.1]
Cohesion energy and solubility parameters could then be estimated for any molecule: