Prediction of Melting Points for the Substituted Benzenes: A QSPR Approach
ALAN ROY KATRITZKY, Uko Maran, Mati M. Karelson, Victor S. Lobanov · Journal of Chemical Information and Computer Sciences · 1997
Quantitative structure−property relationships on a large set of descriptors are developed for the melting points of a large set of mono- and disubstituted benzenes (443 compounds). A correlation equation including nine descriptors ( R 2 = 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 ( HDSA 2 ) is demonstrated, and quantum chemical descriptors are successfully applied to obtain predictive models.