Use of the international chemical identifier for constructing QSPR-model of normal boiling points of acyclic carbonyl substances

Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati, Danuta Leszczynska, Jerzy Leszczynski

Research output: Contribution to journalArticle

Abstract

Optimal descriptors calculated with international chemical identifier have been used to construct one-variable model of the normal boiling points of acyclic carbonyl substances. Attempts to calculate the model for three splits into training and test sets gave stable results. Statistical quality of the model is n = 150, r2 = 0.9825, s = 4.96 °C, F = 8,312 (training set) and n = 50, r2 = 0.9791, s = 4.68 °C, F = 2,249 (test set).

Original languageEnglish
Pages (from-to)355-369
Number of pages15
JournalJournal of Mathematical Chemistry
Volume47
Issue number1
DOIs
Publication statusPublished - Jan 2009

Keywords

  • Acyclic carbonyl compounds
  • InChI
  • Normal boiling point
  • QSPR

ASJC Scopus subject areas

  • Chemistry(all)
  • Applied Mathematics

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