Collect. Czech. Chem. Commun. 2003, 68, 1175-1192

Disquac Characterization of the Carbonyl-Chlorine Interactions in Binary Mixtures of Linear Ketone with Chloroalkane

Dana Dragoescua, Mariana Teodorescua, Alexandru Barhalaa and Ivan Wichterleb,*

a I. G. Murgulescu Institute of Physical Chemistry, Splaiul Independentei 202, 77208 Bucharest
b Institute of Chemical Process Fundamentals, Academy of Sciences of the Czech Republic, 165 02 Prague 6, Czech Republic


Both the published and our new data on vapour-liquid equilibrium, excess Gibbs energy GE and excess enthalpy HE for the linear ketone-chloroalkane binary mixtures are interpreted in terms of the DISQUAC group contribution model. The components are characterized by three types of contact surfaces: chlorine (Cl), carbonyl (C=O) and alkyl (CH3, CH2, CH, C). The Cl/alkyl and C=O/alkyl contact parameters are known from the literature. The parameters for C=O/Cl are re-evaluated here using extensive data on linear ketone-chloroalkane mixtures. It was found that the best description of ketone mixtures with 1-chloroalkane, trichloromethane, 1,1,1-trichloroethane, tetrachloromethane and 1,1,2,2-tetrachloroethane is obtained using a dispersive contribution of the C=O/Cl contact only. On the other hand the quasichemical term cannot be neglected for the ketone-α,ω-dichloroalkane systems. The newly evaluated interaction parameters for DISQUAC model enable good prediction of phase equilibrium and thermodynamic properties GE and HE as well as the temperature dependence of GE.

Keywords: DISQUAC group contribution model; Thermodynamics; Chloroalkanes; Linear ketones; Binary mixtures; Phase equilibria.

References: 37 live references.