Computation of upper flash point of chemical compounds using a chemical structure - based model / Farhad Gharagheizi in Industrial & engineering chemistry research, Vol. 51 N° 13 (Avril 2012)  

Public ISBD [article]  inIndustrial & engineering chemistry research > Vol. 51 N° 13 (Avril 2012) . - pp. 5103-5107 Titre : Computation of upper flash point of chemical compounds using a chemical structure - based model Type de document : texte imprimé Auteurs : Farhad Gharagheizi, Auteur ; Poorandokht Ilani-Kashkouli, Auteur ; Seyyed Alireza Mirkhani, Auteur Année de publication : 2012 Article en page(s) : pp. 5103-5107 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Modeling Chemical structure compound 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 2S.76%, 3.56%, 0.95, and 17.42 K, respectively. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=25777951 [article] Computation of upper flash point of chemical compounds using a chemical structure - based model [texte imprimé] / Farhad Gharagheizi, Auteur ; Poorandokht Ilani-Kashkouli, Auteur ; Seyyed Alireza Mirkhani, Auteur . - 2012 . - pp. 5103-5107. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 13 (Avril 2012) . - pp. 5103-5107 Mots-clés : Modeling Chemical structure compound 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 2S.76%, 3.56%, 0.95, and 17.42 K, respectively. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=25777951

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QSPR molecular approach for estimating henry’s law constants of pure compounds in water at ambient conditions / Farhad Gharagheizi in Industrial & engineering chemistry research, Vol. 51 N° 12 (Mars 2012)  

Public ISBD [article]  inIndustrial & engineering chemistry research > Vol. 51 N° 12 (Mars 2012) . - pp. 4764–4767 Titre : QSPR molecular approach for estimating henry’s law constants of pure compounds in water at ambient conditions Type de document : texte imprimé Auteurs : Farhad Gharagheizi, Auteur ; Poorandokht Ilani-Kashkouli, Auteur ; Seyyed Alireza Mirkhani, Auteur Année de publication : 2012 Article en page(s) : pp. 4764–4767 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Quantitative structure property relationship Résumé : In this article, we present a comprehensive quantitative structure–property relationship (QSPR) to estimate the Henry’s law constant (H) of pure compounds in water at ambient conditions. This relationship is a multilinear equation containing eight chemical-structure-based parameters. The parameters were selected by the genetic algorithm multivariate linear regression (GA-MLR) method using more than 3000 molecular descriptors. The squared correlation coefficient of the model (R2) over 1954 pure compounds is equal to 0.983 (logarithmic-based data). Therefore, the model is comprehensive and accurate enough to be used to predict the Henry’s law constants of various compounds in water. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie202646u [article] QSPR molecular approach for estimating henry’s law constants of pure compounds in water at ambient conditions [texte imprimé] / Farhad Gharagheizi, Auteur ; Poorandokht Ilani-Kashkouli, Auteur ; Seyyed Alireza Mirkhani, Auteur . - 2012 . - pp. 4764–4767. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 12 (Mars 2012) . - pp. 4764–4767 Mots-clés : Quantitative structure property relationship Résumé : In this article, we present a comprehensive quantitative structure–property relationship (QSPR) to estimate the Henry’s law constant (H) of pure compounds in water at ambient conditions. This relationship is a multilinear equation containing eight chemical-structure-based parameters. The parameters were selected by the genetic algorithm multivariate linear regression (GA-MLR) method using more than 3000 molecular descriptors. The squared correlation coefficient of the model (R2) over 1954 pure compounds is equal to 0.983 (logarithmic-based data). Therefore, the model is comprehensive and accurate enough to be used to predict the Henry’s law constants of various compounds in water. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie202646u

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