Use of solvent cavity area and number of packed solvent molecules around a solute in regard to hydrocarbon solubilities and hydrophobic interactions.
Two currently used methods of calculating the area of contact between a solute molecule and the solvent are examined and some important differences are pointed out. Some pitfalls and uncertainties in the application of the concept of molecular surface area to the quantitative estimation of unitary free energies of solution are discussed.
The Lilly Research Laboratories, Division of Eli Lilly and Company, Indianapolis, Indiana 46206.
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Hermann