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Retention data for 12 aromatic test solutes with functional groups of various polarities were studied on a wellcharacterized monomeric octadecyl stationary phase over a range of methanol/water compositions. CNDO calculations on the solute structures and regression analysis indicated that two terms, the total energy, ET, and the maximal difference of electron excess charge, Cd, correlated well with changes in retention as a function of methanol composition. This approach allowed for the non-empirical calculation of retention data for solutes with a range of polarities, overcoming previous deficiencies in the estimation of molecular polarity for non-homologous solutes based on total dipole moment.