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Conflict of Interest: In relation to this article, we declare that there is no conflict of interest.

Publication history: Received September 10, 2008
Accepted November 17, 2008

This is an Open-Access article distributed under the terms of the Creative Commons Attribution Non-Commercial License (http://creativecommons.org/licenses/bync/3.0) which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Nonrandom lattice fluid group contribution parameter for vapor-liquid equilibrium of esters and their mixtures

Alexander Breitholz Jong Sung Lim Jeong Won Kang¹ Ki-Pung Yoo^†

Department of Chemical and Biomolecular Engineering, Sogang University, Sinsu-dong, Mapo-gu Seoul 121-742, Korea ¹Department of Chemical and Biological Engineering, Korea University, 5-ga Anam-dong, Sungbuk-gu Seoul 136-701, Korea

Korean Journal of Chemical Engineering, January 2009, 26(1), 230-234(5), 10.1007/s11814-009-0038-5

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Abstract

A group contribution version of the nonrandom lattice fluid equation of state (NLF-GC EOS) has been used to predict the vapor-liquid phase equilibria (VLE) of esters and their mixtures. The investigated esters were divided into groups according to the contribution scheme. Two different types of parameters were regressed from experimental datasets. Size parameters were fitted to pure component properties, and the group-group energy interaction parameters were simultaneously fitted to several binary mixture data sets. For systems containing propylene oxide, missing binary VLE data was predicted by using the COSMO-RS method. Parameters obtained by using the COSMO-RS method were later used to successfully predict experimentally measured binary propylene oxide+esters systems. The overall good prediction capability of the NLF-GC EOS could be proven for the investigated systems.

Keywords

COSMO-RS Esters Group Contribution Nonrandom Lattice Fluid Equation of State

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