Journal
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
Volume 26, Issue 2, Pages 529-536Publisher
ELSEVIER SCIENCE INC
DOI: 10.1016/j.jmgm.2007.03.006
Keywords
flash point; QSPR; BLMR; CODESSA PRO; artificial neural networks
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Quantitative structure-property relationship (QSPR) models for the flash points of 758 organic Compounds are developed using geometrical, topological, quantum mechanical and electronic descriptors calculated by CODESSA PRO software. Multilinear regression models link the structures to their reported flash point values. We also report a nonlinear model based on an artificial neural network. The results are discussed in the light of the main factors that influence the property under investigation and its modeling. (c) 2007 Elsevier Inc. All rights reserved.
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