Separation of 2-ethoxyethanol from wastewater by four esters: Correlation of LLE thermodynamic modeling, influence of molecular structure, and investigation of component interactions

To prevent the wastewater containing 2-ethoxyethanol (2EE) from causing environmental pollution and economic waste, liquid–liquid extraction was used to recover 2-ethoxyethanol from wastewater in this study. The liquid–liquid equilibrium behavior of water + 2-ethoxyethanol + four solvents (propyl acetate, isopropyl acetate, n-butyl acetate, and isobutyl acetate) was investigated at 303.2 K and atmospheric pressure. The distribution coefficient (D) and separation factor (S) were used to compare and discuss the extraction efficiency of each system. The results indicated that all esters could effectively separate 2-ethoxyethanol from water. Among them, isobutyl acetate exhibited the highest values for D and S, demonstrating its superior separation capability. The experimental data were correlated with the thermodynamic model and interaction parameters were obtained. These parameters were verified using the GUI-MATLAB tool, and all four systems passed validation, confirming the reliability of the obtained binary interaction parameters. Furthermore, the root mean square deviation (RMSD) was used to assess the deviation between the experimental and regression values. The RMSD values for the NRTL and UNIQUAC models were 0.008 and 0.007, respectively. The interactions between 2-ethoxyethanol and water or esters were explored using σ-Profile, and it was found that esters with a branched chain structure provided better extraction. To explain the properties of the extractants microscopically, the interaction energies between 2-ethoxyethanol molecules and water or ester molecules, as well as the non-bonding energies of 2-ethoxyethanol in different media, were calculated.