Variable connectivity index as a tool for modeling structure-property relationships

Milan Randić, Matevž Pompe, Denise Mills, Subhash C. Basak

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

Abstract

We report on the calculation of normal boiling points for a series of n = 58 aliphatic alcohols using the variable connectivity index in which variables x and y are used to modify the weights on carbon (x) and oxygen atoms (y) in molecular graphs, respectively. The optimal regressions are found for x = 0.80 and y = -0.90. Comparison is made with available regressions on the same data reported previously in the literature. A refinement of the model was considered by introducing different weights for primary, secondary, tertiary, and quaternary carbon atoms. The standard error in the case of the normal boiling points of alcohols was slightly reduced with optimal weights for different carbon atoms from s = 4.1°C (when all carbon atoms were treated as alike) to s = 3.9°C.

Original languageEnglish (US)
Pages (from-to)1177-1193
Number of pages17
JournalMolecules
Volume9
Issue number12
DOIs
StatePublished - Dec 2004

Keywords

  • Aliphatic alcohols
  • Flexible molecular descriptors
  • Normal boiling points
  • Variable connectivity index

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