QSPR calculation of normal boiling points of organic molecules based on the use of correlation weighting of atomic orbitals with extended connectivity of zero- and first-order graphs of atomic orbitals

Maykel Pérez González, Andrey A. Toropov, Pablo R. Duchowicz, Eduardo A. Castro

Research output: Contribution to journalArticlepeer-review

Abstract

We report the results of a calculation of the normal boiling points of a representative set of 200 organic molecules through the application of QSPR theory. For this purpose we have used a particular set of flexible molecular descriptors, the so called Correlation Weighting of Atomic Orbitals with Extended Connectivity of Zero- and First-Order Graphs of Atomic Orbitals. Although in general the results show suitable behavior to predict this physical chemistry property, the existence of some deviant behaviors points to a need to complement this index with some other sort of molecular descriptors. Some possible extensions of this study are discussed.

Original languageEnglish
Pages (from-to)1019-1033
Number of pages15
JournalMolecules
Volume9
Issue number12
Publication statusPublished - Dec 2004

Keywords

  • Boiling point
  • Correlation Weighting of Atomic Orbitals
  • Flexible Molecular Descriptors

ASJC Scopus subject areas

  • Organic Chemistry

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