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  • Author or Editor: Farhad Gharagheizi x
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Abstract

In this study, a simple three-parameter linear model is presented for estimation of flash point (FP) of pure compounds. The parameters of the model contain experimental normal boiling point of the compound and two chemical structure-based parameters. A comprehensive database of FPs containing 1472 pure compounds of various chemical structures was used to develop the model. The squared correlation coefficient and average absolute error of the model calculation results for all of the compounds presented in the database are evaluated to be 0.982 and 7.2 K, respectively.

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Abstract

In this study, the quantitative structure–property relationship method is applied to predict the enthalpy of fusion of pure chemical compounds at their normal melting point. A genetic algorithm-based multivariate linear regression is used to select the most statistically effective molecular descriptors for evaluating this property. To propose a comprehensive and predictive model, 3,846 pure chemical compounds are investigated. The root mean square of error and the average absolute deviation of the model are equal to 2.57 kJ/mol and 9.7%.

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