Improved molecular descriptors to calculate boiling points based on the optimization of correlation weights of local graph invariants

G. Krenkel, E. A. Castro, A. A. Toropov

Research output: Contribution to journalArticlepeer-review

Abstract

We report the calculation of boiling points for several alkyl alcohols through the use of improved molecular descriptors based on the optimization of correlation weights of local invariants of graphs. As local invariants we have used the presence of different chemical elements (i.e. C, H, and O) and the existence of different vertex degree values (i.e. 1, 2, 3 and 4). The inherent flexibility of the chosen molecular descriptor seems to be rather suitable to obtain satisfactory predictions of the property under study. Comparison with other similar approximation reveals a very good behavior of the present method. The use of higher order polynomials do not seem to be necessary to improve the results regarding the simple linear fitting equations. Some possible future extensions are pointed out in order to achieve a more definitive conclusion about this approximation.

Original languageEnglish
Pages (from-to)107-113
Number of pages7
JournalJournal of Molecular Structure: THEOCHEM
Volume542
DOIs
Publication statusPublished - Jun 15 2001

Keywords

  • Alkyl alcohols
  • Boiling points
  • Local invariants

ASJC Scopus subject areas

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

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