Improved QSPR analysis of standard entropy of acyclic and aromatic compounds using optimized correlation weights of linear graph invariants

Pablo Duchowicz, Eduardo A. Castro, Andrey A. Toropov

Research output: Contribution to journalArticle

Abstract

Entropy is calculated for a representative set of acyclic and aromatic compounds within the realm of QSAR/QSPR theory. Flexible topological molecular indices are chosen as independent variables in the fitting equations. The comparison with results derived from quantum mechanical calculations shows that the present approach gives better predictions. Some possible future extensions are pointed out.

Original languageEnglish
Pages (from-to)327-332
Number of pages6
JournalComputers and Chemistry
Volume26
Issue number4
DOIs
Publication statusPublished - 2002

Keywords

  • Acyclic and aromatic hydrocarbon molecules
  • Entropy
  • Flexible molecular descriptors
  • Optimized correlation weights of linear graph invariants
  • QSAR/QSPR theory

ASJC Scopus subject areas

  • Biotechnology
  • Chemical Engineering(all)
  • Applied Microbiology and Biotechnology

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