Correlation between Structure and Normal Boiling Points of Haloalkanes C1-C4 Using Neural Networks

Alexandru T. Balaban, Subhash C. Basak, Timothy Colburn, Gregory D. Grunwald

Research output: Contribution to journalArticlepeer-review

56 Scopus citations

Abstract

By using neural networks, correlations were established between chemical structure and boiling points of chlorofluorocarbons with 1, 1–2, or 1–4 carbon atoms (15, 62, and 276 compounds, respectively) as well as of halomethanes with up to four different halogens (48 compounds). The molecular descriptors included the number of carbon atoms and of each type of halogen atom as well as topological indices. Results were validated by the jackknifing procedure. The correlation coefficients were r = 0.985–0.995. Predictions were made for the boiling points of several haloethanes.

Original languageEnglish (US)
Pages (from-to)1118-1121
Number of pages4
JournalJournal of chemical information and computer sciences
Volume34
Issue number5
DOIs
StatePublished - Sep 1 1994

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