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J Pharm Sci. 1986 Apr;75(4):338-49.

Linear solvation energy relationships: 36. Molecular properties governing solubilities of organic nonelectrolytes in water.


Molar solubilities of non-hydrogen bond donor and weak hydrogen bond donor liquid aliphatic solutes in water, or the nearly equivalent quantities, Sg/Kgw, where Kgw is the gas-water partition coefficient and Sg is the solute concentration in the solute saturated vapor (Sg = Patm/24.5) are well correlated by the equation: log Sw congruent to log (Sg/Kgw) = 0.54 - 3.32V/100 + 0.46 pi* + 5.17 (beta or beta m) (at 25 degrees C) n = 105, r = 0.9954, SD = 0.137 V is the solute molar volume (the molecular weight divided by the liquid density at 20 degrees C), and pi* and beta are the solvatochromic parameters that are measures of solute dipolarity-polarizability and hydrogen bond acceptor basicity. The equation, which applies to liquid monofunctional aliphatic solutes is used to calculate additional new beta and beta m values. The beta m values, which are intended to apply to self-associated compounds when acting as "monomer" solutes, are: methanol, 0.42; all primary alkanols, 0.45; all secondary alkanols, 0.51; and all tertiary alkanols, 0.57.

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