Computational chemical prediction of the retention factor of aromatic acids

The retention factors of aromatic acids were predicted from their Jog P and pKa values in reversed-phase liquid chromatography in eluent at a given pH. The log P value, a modified CAChe-log P-TM and Vlog P-TM, was calculated by computational chemical methods. The pKa values in this study were derived from partial charges of atoms by computational chemical methods instead of Hammett's equations. The precision of predicted retention factors was dependent on the accuracy of pKa values.