Accurate pre-calculation of limiting activity coefficients by COSMO-RS with molecular-class based parameterization

The COSMO-RS method allows mixed-phase thermodynamic parameters to be calculated from quantum-chemically determined surface screening charge-density distributions. For this method we shall present and discuss a parameterization for alkanes and olefins in alcohols, which are important classes of molecules in industrial application. As we were able to demonstrate, the accuracy of predicting from a specialized parameterization can be significantly better than that from a universal parameterization. Furthermore, we critically compared the method with the UNIFAC(Do) group contribution method.