Modeling of acyclic carbonyl compounds normal boiling points by correlation weighting of nearest neighboring codes

A. A. Toropov, A. P. Toropova

Research output: Contribution to journalArticle

Abstract

The nearest neighboring code (NNC) is a local graph invariant. The NNC of a given vertex of the labeled hydrogen filled graph (LHFG) is a function of atom composition of the vertex neighbors. By optimization the correlation weights of different atoms and different values of the NNCs, one-variable models of the normal boiling points of carbonyl compounds have been obtained. Statistical characteristics of the best of such model are as follows: training set: n = 100, r2 = 0.972, s = 6.12°C, F = 3464; test set: n = 100, r2 = 0.975, s = 6.00°C, F = 3905.

Original languageEnglish
Pages (from-to)11-15
Number of pages5
JournalJournal of Molecular Structure: THEOCHEM
Volume581
DOIs
Publication statusPublished - Apr 5 2002

Keywords

  • Acyclic carbonyl compounds normal boiling points
  • Correlation weights
  • Optimal descriptors
  • QSPR

ASJC Scopus subject areas

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

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