A QSPR model for estimation of lower flammability limit temperature of pure compounds based on molecular structure.
In this study, a quantitative structure-property relationship was presented to estimate lower flammability limit temperature (LFLT) of pure compounds. This relationship is a multi-linear equation and has six parameters. These chemical structure-based parameters were selected from 1664 molecular-based parameters by genetic algorithm multivariate linear regression (GA-MLR). Since 1171 compounds were used to develop this equation, the model can be used to estimate the LFLT of a wide range of pure compounds.
Gharagheizi
Farhad
F
Department of Chemical Engineering, Faculty of Engineering, University of Tehran, Tehran, Iran. fghara@ut.ac.ir
D005390:Fires; D008956:Models, Chemical; D015394:Molecular Structure; D009930:Organic Chemicals; D021281:Quantitative Structure-Activity Relationship; D013696:Temperature
D009930:Organic Chemicals