Comparison of QSPR models based on hydrogen-filled graphs and on graphs of atomic orbitals

Audrey A. Toropov, Alla P. Toropova, Ivan Gutman

Research output: Contribution to journalArticlepeer-review

Abstract

QSPR models are studied for normal boiling points of alkanes, alkylbenzenes, and polyaromatic hydrocarbons, in terms of optimized correlation weights of local invariants of the hydrogen-filled graphs (HFGs) and of the graphs of atomic orbitals (GAOs). Morgan extended connectivities of the zeroth, first, and second order of the HFGs and GAOs were employed. The best QSPR model obtained is based on optimized correlation weights of the extended connectivity of the first order of the GAO. The statistical characteristics of this model are: n = 70, r2 = 0.9988, s = 5.8° C, F = 57437 (training set); n = 70, r2 = 0.9985, s = 6.7° C, F = 45154 (test set).

Original languageEnglish
Pages (from-to)503-509
Number of pages7
JournalCroatica Chemica Acta
Volume78
Issue number4
Publication statusPublished - 2005

Keywords

  • Chemical graph theory
  • GAO
  • Graph of atomic orbitals
  • Molecular graph
  • Morgan extended connectivity
  • QSPR models

ASJC Scopus subject areas

  • Chemistry(all)

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