Separation of Water and 3-Mercaptopropionic Acid Using Four Solvents: Liquid–Liquid Equilibrium Measurements, Thermodynamic Simulations, and Quantum Chemical Calculations

• DOI: 10.1021/acs.jced.3c00440
• Publication Date: 2023-09-21T15:39:06Z
• Authors: Anle Zhang; Houchun Yan; Jinshan Wang; Cunbin Lv; Wei Wang; Zhiwei Zhang; Wenxue Lu; Tao Li; Qingsong Li
• Keywords: UNIQUAC; Diisopropyl ether; Isopropyl alcohol; Methyl isobutyl ketone; Isopropyl myristate

Water is produced during the industrial production of 3-mercaptopropionic acid; so to separate and purify acid, four common solvents {n-octanol, isopropyl acetate, methyl ketone, diisopropyl ether} were chosen water acid. The liquid–liquid equilibrium (LLE) data +3-mercaptopropionic acid + measured at 303.2 K 101.3 kPa. distribution coefficient (D) separation factor (S) calculated compare extraction performance solvents. Next, NRTL UNIQUAC models used regress experimental relevant regression parameters obtained. root-mean-square deviation (RMSD) are less than 0.0057 0.0056, respectively, indicating that two suitable for this system. reliability binary interaction was demonstrated by hybrid surface analysis Gibbs energy topology. Finally, electrostatic potential extractant analyzed, between quantum chemical method, difference in extractants analyzed.