Acetone-Butanol-Ethanol fermentation (ABE Fermentation) is a very promising method for production of renewable liquid fuels and solvent from various sources of biomass. One of the problems that is hindering commercial development of the fermentation process is the fact that it suffers severely from product inhibition, caused principally by butanol. One way to overcome this problem would be to couple the fermentation process to a continuous product removal technique, so that inhibitory product concentrations are never reached. An organophilice pervaporation is a candidate for an energy efficient separation technology in this environment. To design and optimize the separation method the exact knowledge of properties of aqueous acetone-butanol-ethanol mixture with different compositions, temperatures and pressures are determining. The most important property data are pure component vapor pressure, as well as activity coefficient, liquid-liquid-equilibrium (LLE) and vapor-liquid-equilibrium (VLE) in binary, ternary and quaternary systems. These data are documented to some extent in literature but often not in sufficient amount or only at questionable consistence available. These substance data are on the other hand accessible via modern ab-initio-simulation method. A very promising and efficient method in this context is COSMO-RS, which was investigated in this work. Additionally, activity coefficient models like NRTL and UNIQUAC, available via simulations environment of Aspen Plus, were used describe this multicomponent system. In this work calculations of vapor pressures, activity coefficients and phase equilibriums of binary, ternary and quaternary systems of the ABE fermentation products (acetone, 1-butanol, ethanol, water) are carried out with Aspen Plus and COSMOtherm. Results of these calculations are compared with the literature data. It is concluded that TZVPD-Fine parameterization within the COSMO-RS theory and UNIQUAC LLE option provided in Aspen Plus are promising to provide property data of aqueous acetone-butanol-ethanol mixtures.