Correlation analysis of the structures and pK(a) values of carboxylic acids

The quantum-chemical descriptors were used for QSPR study of the structures of carboxylic acids and their pK(a) values. The algorithm of "Leaps and Bounds" regression was performed for selection of the variables. The CoMFA method was carried out for 3D-QSPR. As the introduction of the charge of oxygen atom(Q(2)), the results obtained by CoMFA were improved greatly.