Comparison Of The Vle Data Based On Unifac Parameters Obtained By Regression And Conventional Approach For C1 – C6 Alcohol-Ester Systems

Abstract

UNIFAC is a predictive method based on functional group contributions for determining the activity coefficients. With reference to binary C1 – C6 alcohol-ester systems the conventional UNIFAC approach may or may not be able to predict the experimental data. Regression of the model parameters for a family of alcohol-ester systems can make the predictive method more promising. UNIFAC parameters for methanol – methyl acetate to hexanol – hexyl acetate systems at around 101.33 kPa were regressed using GAMS. These were compared with those obtained using the conventional approach. The VLE data obtained based on these two approaches was compared with the literature data. The VLE data based on regressed UNIFAC parameters shows a good match with the literature data.