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Title: Application Of The Unifac And Nitta-Chao Models To Describing The Behavior Of Methyl-Ester Alkane Mixtures, And Experimental-Data For (Methyl N-Alkanoates Plus N-Heptadecane) Binary-Mixtures
Authors: Ortega, J 
Legido, Jl
Keywords: Excess Molar Enthalpies
(A Propyl Ester
Thermodynamic Properties
Primary Parameters
Normal-Pentane, et al
Issue Date: 1994
Publisher: 0378-3812
Journal: Fluid Phase Equilibria 
Abstract: Excess molar properties, h(E) and v(E), were determined based on the composition of binary mixtures of fourteen methyl esters (from ethanoate to n-pentadecanoate) and n-heptadecane at 298.15 K. The results showed all the mixtures to be endothermic and to undergo positive changes in excess volume. Both these effects decreased in a quasi-regular manner with the chain length of the methyl alkanoate. The excess enthalpies of the mixtures were compared with the values estimated by two group-contribution models, two different versions of the UNIFAC model, and the model of Nitta et al. [Nitta, T., Turek, E.A., Greenkorn, R.A. and Chao, K.C., 1977. A group contribution molecular model of liquids and solutions. AIChE J., 23: 144-160]. Using the UNIFAC model, the best prediction was achieved when all the methyl esters were considered to be alkyl ethanoates, which yielded a mean overall error of less than 5%. Application of the model of Nitta et al. to the mixtures considered yielded h(E) and v(E) values that differed substantially from the experimental values, with mean overall errors of 14% for the h(E) values and 34% for the v(E) values. Therefore, a comprehensive database of thermodynamic quantities for 368 binary mixtures was used to recalculate the alkane-ester interaction parameters and group parameters, which were then reapplied in the above-mentioned molecular model. This substantially improved the estimates of the properties for the pure components as well as those for the mixing quantities, achieving mean errors of less than 4% for h(E) and 17% for v(E).
ISSN: 0378-3812
Source: Fluid Phase Equilibria[ISSN 0378-3812],v. 95, p. 175-214
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