Phase equilibrium modelling for mixtures with acetic acid using an association equation of state

Nuria Muro Sunè, Georgios Kontogeorgis, Nicolas von Solms, Michael Locht Michelsen

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Acetic acid is a very important compound in the chemical industry with applications both as solvent and intermediate in the production of, e.g., polyesters. The design of these processes requires knowledge of the phase equilibria of mixtures containing acetic acid and a wide variety of compounds over extended temperature and pressure ranges. From the scientific point of view, modeling of such equilibria is challenging because of the complex association and solvation phenomena present. In this work, a previously developed association equation of state (cubic-plus-association, CPA) is applied to a wide variety of mixtures containing acetic acid, including gas solubilities, cross-associating systems (with water and alcohols), and polar chemicals like acetone and esters. Vapor-liquid and liquid-liquid equilibria are considered for both binary and ternary mixtures. With the exception of a somewhat inferior performance for the water-acetic acid VLE, which does not seem to affect substantially the performance for the multicomponent systems studied, CPA performs satisfactorily in most cases, using a single interaction parameter over extensive temperature ranges. For accurate description of water-acetic acid, use of the Huron-Vidal mixing rule for the energy parameter of CPA can yield a satisfactory correlation at the cost of more interaction parameters.
Original languageEnglish
JournalIndustrial & Engineering Chemistry Research
Issue number15
Pages (from-to)5660-5668
Publication statusPublished - 2008


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