Gene expression programming strategy for estimation of flash point temperature of non-electrolyte organic compounds

Farhad Gharagheizi (1) , Poorandokht Ilani-Kashkouli (1) , Nasrin Farahani (2) , Amir H. Mohammadi (3)

1 Department of Chemical Engineering
2 Department of chemistry
3 CEP/Fontainebleau

The accuracy and predictability of correlations and models to determine the flammability characteristics of chemical compounds are of drastic significance in various chemical industries. In the present study, the main focus is on introducing and applying the gene expression programming (GEP) mathematical strategy to develop a comprehensive empirical method for this purpose. This work deals with presenting an empirical correlation to predict the flash point temperature of 1471 (non-electrolyte) organic compounds from 77 different chemical families. The parameters of the correlation include the molecular weight, critical temperature, critical pressure, acentric factor, and normal boiling point of the compounds. The obtained statistical parameters including root mean square of error of the results from DIPPR 801 data (8.8, 8.9, 8.9. K for training, optimization and prediction sets, respectively) demonstrate improved accuracy of the results of the presented correlation with respect to previously-proposed methods available in open literature.

Mots clés: Flammability characteristics; Flash point; Gene expression programming; Genetic algorithm; Genetic programming; Acentric factors; Chemical family; Critical pressures; Critical temperatures

Domaines: Génie des procédés

Farhad Gharagheizi, Poorandokht Ilani-Kashkouli, Nasrin Farahani, Amir H. Mohammadi. Gene expression programming strategy for estimation of flash point temperature of non-electrolyte organic compounds. Fluid Phase Equilibria, 2012, 329, pp.71-77. ⟨10.1016/j.fluid.2012.05.015⟩. ⟨hal-00797430⟩