Abstract
Abstract Nitriles are strong polar compounds, and some of them, like acetonitrile (CH 3 CN) and propionitrile (C 2 H 5 CN), 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 (C 3 H 7 CN) were regressed from experimental data. Their transferability is tested by the calculation of the VLE of heavier linear nitriles, namely, valeronitrile (C 4 H 9 CN) and hexanonitrile (C 5 H 11 CN), not included in the fitting procedure, soft-SAFT results are in excellent agreement with experimental data, proving the robustness of the approach.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
