Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
443714 | Journal of Molecular Graphics and Modelling | 2007 | 8 Pages |
Abstract
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.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Alan R. Katritzky, Iva B. Stoyanova-Slavova, Dimitar A. Dobchev, Mati Karelson,