Pk<SUB>a</SUB> prediction using group philicity

Acid-base dissociation constants (pK<SUB>a</SUB> values) are important in understanding the chemical, environmental and toxicological properties of molecules. Though various methods have been developed to predict pK<SUB>a</SUB> by experimental and theoretical models, prediction of pK<SUB>a</SUB> is still complicated. Hence, a new approach for predicting pK<SUB>a</SUB> using the group philicity concept has been attempted. Presence of known functional groups in a molecule is utilized as the most important indicator to predict pK<SUB>a</SUB>. The power of this descriptor in describing pK<SUB>a</SUB> for the series of carboxylic acids, various substituted phenols, anilines, phosphoric acids, and alcohols is probed. Results reveal that the group electrophilicity is suitable for effectively predicting the pK<SUB>a</SUB> values