title: Rationalization and Prediction of the Equivalent Alkane Carbon Number (EACN) of Polar Hydrocarbon Oils with COSMO-RS σ-Moments.
abstract: The equivalent alkane carbon numbers (EACNs) of 20 polar hydrocarbon oils are determined by the fishtail method. These values supplemented by 43 already reported EACNs of other hydrocarbons are rationalized by using the COSMO-RS σ-moments as descriptors for a QSPR analysis. A reliable model, with only two meaningful physicochemical parameters, namely the surface area (M0(X)) and the overall polarity (M2(X)) of the oil X, is able to predict the EACN values of a large variety of oils including (cyclo)alkanes, (cyclo)alkenes, terpenes, aromatics, alkynes, and chloroalkanes and to rationalize structural effects on EACNs. Furthermore, the dependence of the EACN of homologous oils on the chain length provides some molecular insight into how the different oils penetrate into the interfacial film of surfactants.
authors.affiliation: Unité de Catalyse et de Chimie du Solide, CNRS UMR 8181, Université Lille 1 and ENSCL , Equipe Cl̈SCO, Cité Scientifique F-59655 Villeneuve d'Ascq, France.
authors.forename: Thomas
authors.initials: T
authors.lastname: Lukowicz
authors.affiliation: Unité de Catalyse et de Chimie du Solide, CNRS UMR 8181, Université Lille 1 and ENSCL , Equipe Cl̈SCO, Cité Scientifique F-59655 Villeneuve d'Ascq, France.
authors.forename: Adrien
authors.initials: A
authors.lastname: Benazzouz
authors.affiliation: Unité de Catalyse et de Chimie du Solide, CNRS UMR 8181, Université Lille 1 and ENSCL , Equipe Cl̈SCO, Cité Scientifique F-59655 Villeneuve d'Ascq, France.
authors.forename: Véronique
authors.initials: V
authors.lastname: Nardello-Rataj
authors.affiliation: Unité de Catalyse et de Chimie du Solide, CNRS UMR 8181, Université Lille 1 and ENSCL , Equipe Cl̈SCO, Cité Scientifique F-59655 Villeneuve d'Ascq, France.
authors.forename: Jean-Marie
authors.initials: JM
authors.lastname: Aubry