Autori: Dragoescu D., Teodorescu M., Barhala A.

Editorial: Proceeding on CD-ROM (ISBN 80-86059-33-2, Full text P3.95-1415) of the CHISA 2002 - 15th International Congress of Chemical and Process Engineering, 25-29 August, Prague, Czech Republic, p.1-22, 2002.

Rezumat:

The DISQUAC, an extended quasichemical pseudo-lattice group contribution model, has been successfully applied in the critical evaluation of thermodynamic properties of mixtures from different classes of organic substances. The purpose of this paper is to evaluate the interchange parameters for the C=O / Cl contact in linear ketones + chloroalkanes mixtures and to test the DISQUAC model for consistent description of phase equilibria and related excess functions using the set of new structure-dependent parameters.
The components in the mixtures are characterized by three types of contact surfaces: chloro (Cl), carbonyl (C=O) and n-alkane (CH3, CH2, CH, C). The Cl / n-alkane and C=O / n-alkane contact parameters are available in the literature. The parameters for C=O/Cl evaluated previously for 2-propanone and 3-pentanone are extended and reported here to whole class of ketone. Selected literature and our data on VLE, GE, and HE have been used for their calculation.
It was found that the best description of experimental data for the mixtures of ketone with 1-chloroalkane, trichloromethane, 1,1,1-trichloroethane, tetrachloromethane, and 1,1,2,2-tetrachloroethane is provided using only dispersive contribution of the C=O/Cl contact, while for ketone + (a,w)-dichloroalkane systems the quasichemical term is not negligible. The rules between the DISQUAC parameters for C=O/Cl interaction and the chloroalkane or ketone length were established.
Using the estimated DISQUAC parameters the VLE, GE, and HE data were calculated and compared with experimental data. The DISQUAC model gives a fairly consistent description of the above-mentioned properties.

Cuvinte cheie: DISQUAC group contribution model, carbonyl/clorine contact parameters, linear ketones, chloroalkanes