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A QSPR model for estimation of lower flammability limit temperature of pure compounds based on molecular structure

Farhad Gharagheizi

Journal of Hazardous Materials

Cilt: 169, Sayı: 1-3, 217-220, 2009/09/30

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.

Anahtar Kelimeler: Lower flammability limit temperature (LFLT); Lower flash point; Lower explosion point; Temperature limit of flammability; Safety; Fire; Flammability

Elsevier B. V.

DOI: 10.1016/j.jhazmat.2009.03.083

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