Prediction of Melting Points for the Substituted Benzenes: A QSPR Approach

Quantitative structure-property relationships on a large set of descriptors are developed for the melting points of a large set of monoand disubstituted benzenes (443 compounds). A correlation equation including nine descriptors (R2 ) 0.8373) is reported for the whole set of compounds, and six descriptor equations are given for the subsets of ortho-, meta-, and para-substituted compounds, respectively. The importance of the hydrogen bonding descriptor (HDSA2) is demonstrated, and quantum chemical descriptors are successfully applied to obtain predictive models.