Prediction of liquid–liquid equilibria for biofuel applications by quantum chemical calculations using the Cosmo-SAC method

Abstract

Currently, there is a great interest in the production of biofuels such as biodiesel, bioethanol and biobutanol. These processes involve liquid–liquid equilibria, which are important for the overall design of the process. However, suitable experimental data are often scarce. The Cosmo-SAC model provides a method to predict liquid–liquid equilibrium data from quantum chemical calculations without any experimental data. Hence, it can be used to provide initial estimates where experimental data are not available. In this work, we have evaluated the Cosmo-SAC model for the liquid–liquid equilibria involved in biodiesel production and bioalcohol extraction using ionic liquids, and we have compared it with the currently available experimental data.