QSPR modeling of Gibbs free energy of chemical transformations of oil shale components during thermal treatment

E. A. Castro, A. P. Toropova, A. A. Toropov, D. V. Mukhamedjanova

Research output: Contribution to journalArticlepeer-review

Abstract

We examine the encoding of chemical transformations by the systems of the "initial state graphs" and the "final state graphs". By means of the optimization of correlation weights of local invariants in these graph systems we propose a QSPR model of Gibbs free energy of chemical transformations of oil shale components during thermal treatment. Statistical characteristics of the model are the following: n = 12, r = 0.95, s = 47 kJ/mol, F = 106 (Training Set); n = 8, r = 0.96, s = 40 kJ/mol, F = 78 (Test Set).

Original languageEnglish
Pages (from-to)85-90
Number of pages6
JournalAnales des la Asociacion Quimica Argentina
Volume91
Issue number4-6
Publication statusPublished - Jul 2003

ASJC Scopus subject areas

  • Chemistry(all)

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