Correlation between structure and normal boiling points of acyclic carbonyl compounds

Alexandru T. Balaban, Denise Mills, Subhash C Basak

Research output: Contribution to journalArticlepeer-review

24 Scopus citations

Abstract

Acyclic saturated and unsaturated carbonyl compounds (mono-and dialdehydes, mono-and diketones, keto aldehydes, and esters of monocarboxylic acids) with various degrees of branching but devoid of hydrogen bonding were included in a quantitative structure-property relationship study for correlating chemical structure with normal boiling points. Three separate correlations are presented in terms of five topological indices: for 127 mono-and dialdehydes and -ketones, for 73 esters, and for the combined set of all 200 carbonyl compounds. Standard deviations are lower than 7°C.

Original languageEnglish (US)
Pages (from-to)758-764
Number of pages7
JournalJournal of chemical information and computer sciences
Volume39
Issue number4
DOIs
StatePublished - Jan 1 1999

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