Phase equilibria of mixtures related to the catalytic oxidation of alcohols in supercritical CO2: An experimental and theoretical study

I. Tsivintzelis1, M. Beier1, J. Grunwaldt2 and G. Kontogeorgis1

1Department of Chemical and Biochemical Engineering, Technical University of Denmark, Denmark
2Institute for Chemical Technology and Polymer Chemistry, Karlsruhe Institute of Technology (KIT), Germany

Keywords: supercritical CO2; oxidation of alcohols
property: phase equilibria
material: alcohols

In this study, the phase behavior of mixtures relevant to the selective catalytic oxidation of alcohols to aldehydes or ketons by molecular oxygen in supercritical CO2 is investigated. More specifically, mixtures relevant to the oxidation of benzyl alcohol to benzaldehyde and 2-octanol to 2-octanone were studied. Limited experimental data were obtained for the phase behaviour of mixtures that contain supercritical CO2, benzyl alcohol and molecular oxygen, while all systems were modelled using the Cubic Plus Association (CPA) equation of state [1]. The CPA binary interaction parameters were estimated from the corresponding binary systems and the phase behavior of multicomponent mixtures containing both reactants and products was predicted. CPA was proven to be a versatile model, which can predict the complex phase behavior of the aforementioned systems and can be used for the rational design of such processes.

  1. G.M. Kontogeorgis, E.C. Voutsas, I.V. Yakoumis, D.P. Tassios, Ind. Eng. Chem. Res. 35, 4310 (1996)

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