Optimal parametrization of structure for prediction of properties of alkanes

M. Kuanar, R. K. Mishra, B. K. Mishra*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

A generalised statistical model has been developed using algorithmically derived independent variables based on chemical structure for quantitative prediction of various physical properties of some hydrocarbons. Out of the fourteen principal components generated from principal component analysis (PCA) of the 14 topological parameters, by the use of only four principal components, the physical properties boiling point, molar volume, molecular refraction, heat of vaporisation, critical temperature and surface tension have been predicted reasonably well.

Original languageEnglish (US)
Pages (from-to)1026-1033
Number of pages8
JournalIndian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry
Volume35
Issue number12
StatePublished - Dec 1 1996

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

Fingerprint Dive into the research topics of 'Optimal parametrization of structure for prediction of properties of alkanes'. Together they form a unique fingerprint.

Cite this