Prediction of aqueous pKa values of hydroxybenzoic acid using hydrogen-bonded complexes with ammonia

The calculated molecular properties for the hydroxybenzoic acid with ammonia complex are shown to be highly correlated with one another and are linearly correlated with available experimental pKa values of the hydroxybenzoic acids. This study suggests that calculated molecular properties of hydrogen-bonded complexes allow effective and systematic prediction of pKa values.