UNIFAC prediction of infinite dilution activity coefficients and enthalpies of mixing of chlorophenols in aqueous and 1-octane-ol solutions

• Published in: Fluid phase equilibria Vol. 139; no. 1; pp. 37 - 46
• Main Authors: Tabai, S., Solimando, R., Rogalski, M.
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.12.1997; Elsevier Science
• Subjects: Activity coefficient at infinite dilution; Chemical thermodynamics; Chemistry; Chlorophenol solutions; Exact sciences and technology; Excess enthalpy; General and physical chemistry; Mixtures; Thermodynamic properties; UNIFAC; UNIFAC; Chlorophenol solutions; Activity coefficient at infinite dilution; Excess enthalpy; Water; Infinite dilution; Halophenols; Enthalpy; Octanol; Binary system; Prediction; Activity coefficient; Theoretical study; Group contribution method; Excess parameter; Primary alcohol; Thermodynamic properties; Organic compounds
• ISSN: 0378-3812; 1879-0224
• DOI: 10.1016/S0378-3812(97)00208-2

Modelling of thermodynamic properties of chlorinated phenols in water and in 1-octane-ol is presented. Activity coefficients at infinite dilution and enthalpies of mixing were considered. The UNIFAC method as presented by Gmehling et al. [J. Gmehling, J. Li, M. Schiller, A modified UNIFAC model: 2. Present parameter matrix and results for different thermodynamic properties, Ind. Eng. Chem. Res. 32 (1993) 178–193] and Larsen et al. [B.L. Larsen, P. Rasmussen, A. Fredenslund, A modified UNIFAC group-contribution model for prediction of phase equilibria and heats of mixing, Ind. Eng. Chem. Res. 26 (1987) 2274–2286] was used. A method combining the group contribution approach with correlation based on physical descriptors yields results within experimental error.