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Volumetric connectivity index / Yan Xiong in Industrial & engineering chemistry research, Vol. 50 N° 24 (Décembre 2011) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 50 N° 24 (Décembre 2011) . - pp. 14155-14161 Titre : Volumetric connectivity index : A new approach for estimation of density of ionic liquids Type de document : texte imprimé Auteurs : Yan Xiong, Auteur ; Jing Ding, Auteur ; Dahong Yu, Auteur Année de publication : 2012 Article en page(s) : pp. 14155-14161 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Ionic  liquid  Density Résumé : A new approach named volumetric connectivity index (VCI) based on the physical observable volumes of groups and the concept of molecular connectivity index is proposed for the prediction of the density of ionic liquids (ILs). The capability of VCI in the prediction by combination of group (formula units) volumes for a new and as yet not prepared modification can provide an estimate of the density of that compound. In this work, the densities at room temperature of 142 pure ILs including imidazoliom, pyridinium, pyrrolidinium, piperidmium, quaternary ammonium, and quaternary phosphonium are estimated by this new model, and the results are compared with the experimental data collected from the most commonly used literatures. The average deviation for the prediction of all the 142 ILS is only 0.63%, and R2 and rmsd are 0.9971 and 0.01214 g·cm―3, respectively. Combined with a model called mass connectivity index (MCI), the new model can also be used to predict the densities of ILs at different temperatures accurately with the room temperature density obtained input in MCI. DEWEY : 660 ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=25299885 [article] Volumetric connectivity index : A new approach for estimation of density of ionic liquids [texte imprimé] / Yan Xiong, Auteur ; Jing Ding, Auteur ; Dahong Yu, Auteur . - 2012 . - pp. 14155-14161. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 50 N° 24 (Décembre 2011) . - pp. 14155-14161 Mots-clés : Ionic  liquid  Density Résumé : A new approach named volumetric connectivity index (VCI) based on the physical observable volumes of groups and the concept of molecular connectivity index is proposed for the prediction of the density of ionic liquids (ILs). The capability of VCI in the prediction by combination of group (formula units) volumes for a new and as yet not prepared modification can provide an estimate of the density of that compound. In this work, the densities at room temperature of 142 pure ILs including imidazoliom, pyridinium, pyrrolidinium, piperidmium, quaternary ammonium, and quaternary phosphonium are estimated by this new model, and the results are compared with the experimental data collected from the most commonly used literatures. The average deviation for the prediction of all the 142 ILS is only 0.63%, and R2 and rmsd are 0.9971 and 0.01214 g·cm―3, respectively. Combined with a model called mass connectivity index (MCI), the new model can also be used to predict the densities of ILs at different temperatures accurately with the room temperature density obtained input in MCI. DEWEY : 660 ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=25299885