Prediction of henry’s law constant of organic compounds in water from a new group - contribution - based model / Farhad Gharagheizi in Industrial & engineering chemistry research, Vol. 49 N° 20 (Octobre 2010)  

Prediction of henry’s law constant of organic compounds in water from a new group - contribution - based model [texte imprimé] / Farhad Gharagheizi, Auteur ; Reza Abbasi, Auteur ; Behnam Tirandazi, Auteur . - 2011 . - pp. 10149-10152.
Chimie industrielle
Langues : Anglais (eng)
in Industrial & engineering chemistry research > Vol. 49 N° 20 (Octobre 2010) . - pp. 10149-10152

Mots-clés :	Modeling Prediction
Résumé :	In this work, a new model is presented for estimation of Henry's law constant of pure compounds in water at 25 °C (H). This model is based on a combination between a group contribution method and neural networks. The needed parameters of the model are the occurrences of a new collection of 107 functional groups. On the basis of these 107 functional groups, a feed forward neural network is presented to estimate the H of pure compounds. The squared correlation coefficient, absolute percent error, standard deviation error, and root-mean-square error of the model over a diverse set of 1940 pure compounds used are, respectively, 0.9981, 2.84%, 2.4, and 0.1 (all the values obtained using log H based data). Therefore, the model is a comprehensive and an accurate model and can be used to predict the H of a wide range of chemical families of pure compounds in water better than previously presented models.
DEWEY :	660
ISSN :	0888-5885
En ligne :	http://cat.inist.fr/?aModele=afficheN&cpsidt=23325840