QSPR modeling of cycloalkanes properties by correlation weighting of extended graph valence shells

Andrey A. Toropov, Igor V. Nesterov, Ozad M. Nabiev

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

As base of the optimization of correlation weights of local graph invariants (OCWLGI) Morgan extended connectivity and graph valence shells as well as extended graph valence shells have been used. Scheme of extended graph valence shells values calculation has been described. Best OCWLGI models of cycloalkanes normal boiling points as well as cycloalkanes viscosity values have been obtained with correlation weights of the extended graph valence shells.

Original languageEnglish
Pages (from-to)37-42
Number of pages6
JournalJournal of Molecular Structure: THEOCHEM
Volume637
DOIs
Publication statusPublished - Oct 3 2003

Fingerprint

Cycloparaffins
Quantitative Structure-Activity Relationship
valence
Weights and Measures
Boiling point
Viscosity
optimization
boiling
viscosity

Keywords

  • Correlation weighting of local graph invariants
  • Cycloalkanes
  • Extended graph valence shells
  • Graph valence shells
  • Normal boiling points
  • Quantitative structure-property relationships
  • Viscosity (log η)

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

QSPR modeling of cycloalkanes properties by correlation weighting of extended graph valence shells. / Toropov, Andrey A.; Nesterov, Igor V.; Nabiev, Ozad M.

In: Journal of Molecular Structure: THEOCHEM, Vol. 637, 03.10.2003, p. 37-42.

Research output: Contribution to journalArticle

Toropov, Andrey A. ; Nesterov, Igor V. ; Nabiev, Ozad M. / QSPR modeling of cycloalkanes properties by correlation weighting of extended graph valence shells. In: Journal of Molecular Structure: THEOCHEM. 2003 ; Vol. 637. pp. 37-42.
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