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)  

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