(456g) Topological Thermodynamic Tools for a Consistent Representation of the Acetic Acid-Isoamyl Alcohol-Isoamyl Acetate-Water Reactive System

Fusel oil, an agroindustrial residue from the bioethanol production, has isoamyl alcohol as a major component. The esterification of acetic acid with that alcohol is a promising option to produce isoamyl acetate. However, as required for process analysis, design and simulation, available activity coefficient models for this system are not reliable. In this work, a new set of parameters for NRTL activity coefficient model for the quaternary mixture acetic acid/isoamyl alcohol/isoamyl acetate/water were correlated from experimental vapor-liquid and liquid-liquid equilibrium data. A complete and consistent thermodynamic topological characterization is presented. It includes the Residual Curve Maps, of the non-reactive and the reactive mixtures, and the Phase Stability Test (Wasylkiewicz & Ung, Fluid Phase Equilibria, 175 (2000) 253). The obtained new set of parameters has better predictive capabilities than current available models. A successful liquid-liquid equilibrium phase stability test using the adjusted model was also performed. Those results can be used to perform more reliable conceptual design and simulation for conventional and intensified chemical process for the isoamyl acetate production.