Abstract
A quantitative structure-property relationship (QSPR) model for the prediction of gas-phase enthalpy of formation has been developed, using as chemical information descriptors based on the SMART notation, which is an alternative to SMILES. The model is one-variable equation. The SMART-based descriptors are calculated with correlation weights of SMART attributes which are obtained by the Monte Carlo method. The model addressed organo- metallic compounds. Statistical characteristics of the model are the following: n = 104, r2= 0.9944, s = 19.6 (kJ/ mol), F = 18,269 (training set) and n = 28, r2 = 0.9909, s = 28.8 (kJ/mol), F = 2832 (test set).
Original language | English |
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Pages (from-to) | 2576-2582 |
Number of pages | 7 |
Journal | Journal of Computational Chemistry |
Volume | 30 |
Issue number | 15 |
DOIs | |
Publication status | Published - Nov 30 2009 |
Keywords
- Enthalpy of formation
- Organometallic compound
- QSPR
- SMART
- SMILES
ASJC Scopus subject areas
- Chemistry(all)
- Computational Mathematics