Estimation of the Normal Boiling Points of Haloalkanes Using Molecular Similarity

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

Research output: Contribution to journalArticlepeer-review

25 Scopus citations

Abstract

A molecular similarity measure has been used to estimate the normal boiling points of a set of 267 haloalkanes with 1-4 carbon atoms. Molecular similarity/dissimilarity was quantified in terms of Euclidean distances of molecules in the eight dimensional principal component space derived from fifty-nine topological indices. Correlation coefficients between the experimental and estimated boiling points ranged from 0.854 to 0.943 in the K-nearest neighbor estimation of boiling points using a different number of nearest neighbors (K = 1-10, 15, 20, 25).

Original languageEnglish (US)
Pages (from-to)1159-1173
Number of pages15
JournalCroatica Chemica Acta
Volume69
Issue number3
StatePublished - Nov 1 1996

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