A comparative study of topological and geometrical parameters in estimating normal boiling point and octanol/water partition coefficient

Subhash C Basak, Brian D Gute, Gregory D. Grunwald

Research output: Contribution to journalReview article

66 Scopus citations

Abstract

We have used topological, topochemical and geometrical parameters in predicting: (a) normal boiling point of a set of 1023 chemicals and (b) lipophilicity (log P, octanol/water) of 219 chemicals. The results show that topological and topochemical variables can explain most of the variance in the data. The addition of geometrical parameters to the models provide marginal improvement in the model's predictive power. Among the three classes of descriptors, the topochemical indices were the most effective in predicting properties.

Original languageEnglish (US)
Pages (from-to)1054-1060
Number of pages7
JournalJournal of Chemical Information and Computer Sciences
Volume36
Issue number6
DOIs
StatePublished - Jan 1 1996

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