Original scientific paper

Estimation of the Normal Boiling Points of Haloalkanes Using Molecular Similarity

Subhash C. Basak ; Natural Resources Research Institute, University of Minnesota, 5013 Miller Trunk Highway, Duluth, MN 55811, USA
Brian D. Gute ; Natural Resources Research Institute, University of Minnesota, 5013 Miller Trunk Highway, Duluth, MN 55811, USA
Gregory D. Grunwald ; Natural Resources Research Institute, University of Minnesota, 5013 Miller Trunk Highway, Duluth, MN 55811, USA

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).

Keywords

Hrčak ID:

177136

URI

https://hrcak.srce.hr/177136

Publication date:

1.11.1996.

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