Octanol Water Partition-Coefficients Expressed In Terms Of Solute Molecular-Surface Areas And Electrostatic Potentials

• For 70 molecules of various types and sizes, it is shown that their experimental octanol/water partition coefficients can be represented quantitatively in terms of the solute's molecular surface area in conjunction with two statistically-based quantities calculated from its surface electrostatic potential; the latter are the average deviation of the potential and its total variance. An ab initio SCF approach was used to compute STO-3G*-optimized geometries and STO-5G* electrostatic potentials.

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NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

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