Maximum topological distances based indices as molecular descriptors for QSPR. Part 1. Application to alkyl benzenes boiling points

M. Firpo, L. Gavernet, E. A. Castro, A. A. Toropov

Research output: Contribution to journalArticlepeer-review

Abstract

Several topological indices based upon maximum matrix distance are employed, in order to analyse their use in predicting boiling points of a representative set of alkyl benzene molecules. The results are quite satisfactory and they improve upon previous ones obtained via the standard topological matrix distance. Higher order relationships prove to be very good, when compared to the usual linear ones, in getting excellent predictions. (C) 2000 Elsevier Science B.V.

Original languageEnglish
Pages (from-to)419-425
Number of pages7
JournalJournal of Molecular Structure: THEOCHEM
Volume501-502
DOIs
Publication statusPublished - Apr 28 2000

Keywords

  • Alkyl benzenes
  • Maximum topological distances
  • QSPR

ASJC Scopus subject areas

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

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