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Article Dans Une Revue Industrial and engineering chemistry research Année : 2012

Computation of upper flash point of chemical compounds using a chemical structure-based model

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Résumé

In this communication, a quantitative structure-property relationship (QSPR) is presented for an estimation of the upper flash point of pure compounds. The model is a multilinear equation that has eight parameters. All the parameters are solely computed based on chemical structure. To develop this model, more than 3000 parameters were evaluated using the Genetic Algorithm Multivariate Linear Regression (GA-MLR) method to select the most statistically effective ones. The maximum average absolute relative deviation (mARD), ARD, squared correlation coefficient, and root mean squares of error of the model from database (DIPPR 801) values for 1294 pure compounds are 25.76%, 3.56%, 0.95, and 17.42 K, respectively.
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Dates et versions

hal-00796847 , version 1 (05-03-2013)

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Farhad Gharagheizi, Poorandokht Ilani-Kashkouli, Seyyed Alireza Mirkhani, Amir H. Mohammadi. Computation of upper flash point of chemical compounds using a chemical structure-based model. Industrial and engineering chemistry research, 2012, 51 (13), pp.5103-5107. ⟨10.1021/ie202868v⟩. ⟨hal-00796847⟩
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