CORAL: QSPRs of enthalpies of formation of organometallic compounds

A. P. Toropova, A. A. Toropov, E. Benfenati, G. Gini, D. Leszczynska, J. Leszczynski

Research output: Contribution to journalArticle

Abstract

Available on the Internet the CORAL software gives reasonable good prediction for standard enthalpy of formation for selected organometallic compounds (n = 132). The approach is tested using five random splits of the considered data into the sub-training set (n = 32-49), calibration set (n = 36-51), test set (n = 10-29), and the validation set (n = 22-41). Compounds of the validation set are not involved in building up the models. The average statistical quality of prediction is the following: correlation coefficient (R2) 0.991 ± 0.005 and standard error of estimation (s) 22.9 ± 5.6 kJ/mol.

Original languageEnglish
Pages (from-to)1684-1693
Number of pages10
JournalJournal of Mathematical Chemistry
Volume51
Issue number7
DOIs
Publication statusPublished - Aug 2013

Fingerprint

Organometallic Compounds
Organometallics
Enthalpy
Calibration
Internet
Prediction
Test Set
Standard error
Correlation coefficient
Software

Keywords

  • CORAL software
  • Organometallic compound
  • QSPR
  • Standard enthalpy

ASJC Scopus subject areas

  • Chemistry(all)
  • Applied Mathematics

Cite this

Toropova, A. P., Toropov, A. A., Benfenati, E., Gini, G., Leszczynska, D., & Leszczynski, J. (2013). CORAL: QSPRs of enthalpies of formation of organometallic compounds. Journal of Mathematical Chemistry, 51(7), 1684-1693. https://doi.org/10.1007/s10910-013-0177-0

CORAL : QSPRs of enthalpies of formation of organometallic compounds. / Toropova, A. P.; Toropov, A. A.; Benfenati, E.; Gini, G.; Leszczynska, D.; Leszczynski, J.

In: Journal of Mathematical Chemistry, Vol. 51, No. 7, 08.2013, p. 1684-1693.

Research output: Contribution to journalArticle

Toropova, AP, Toropov, AA, Benfenati, E, Gini, G, Leszczynska, D & Leszczynski, J 2013, 'CORAL: QSPRs of enthalpies of formation of organometallic compounds', Journal of Mathematical Chemistry, vol. 51, no. 7, pp. 1684-1693. https://doi.org/10.1007/s10910-013-0177-0
Toropova, A. P. ; Toropov, A. A. ; Benfenati, E. ; Gini, G. ; Leszczynska, D. ; Leszczynski, J. / CORAL : QSPRs of enthalpies of formation of organometallic compounds. In: Journal of Mathematical Chemistry. 2013 ; Vol. 51, No. 7. pp. 1684-1693.
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