Modeling the phase equilibria of nitriles by the soft-SAFT equation of state

Abstract

Nitriles are strong polar compounds, and some of them, like acetonitrile (CH3CN) and propionitrile (C2H5CN), play an important role as organic solvents in several industrial processes. There are challenging systems to investigate from the modeling point of view, given the highly non-ideal intermolecular interactions they present. This work deals with results concerning calculations of the vapor - liquid equilibrium (VLE) for nitriles using a modified version of the SAFT Equation of State (EoS): the soft-SAFT EoS, chosen because of its accuracy in modeling associating fluids. In this work, both polar and associating interactions are taken into account in a single association term in the equation. Molecular parameters for acetonitrile, propionitrile and n-butyronitrile (C3H7CN) were regressed from experimental data. Their transferability is tested by the calculation of the VLE of heavier linear nitriles, namely, valeronitrile (C4H9CN) and hexanonitrile (C5H11CN), not included in the fitting procedure. soft-SAFT results are in excellent agreement with experimental data, proving the robustness of the approach.