Assessment of the performance of mesityl oxide extraction from water with n-alkanols: A study on liquid–liquid equilibrium, thermodynamic modeling, and simulation analysis.

• The LLE data for water + mesityl oxide + solvents were measured. • The distribution coefficient and separation factor were calculated. • The NRTL and UNIQUAC models were applied to correlate the LLE data. • The UNIFAC model was used for LLE data prediction and comparison with experimental data. • The interaction forces between solvent and solute molecules were analyzed by the Dmol3 module. Mesityl oxide (MO) is a crucial organic synthesis intermediate and a popular high boiling point solvent. However, during its production process, wastewater containing MO is easily generated. To recover MO from wastewater, four alkanols with different carbon chain lengths (C6-C9) were chosen as extractants for the separation of MO from water. Liquid-liquid equilibrium (LLE) data for the ternary mixture of extractants + MO + water was experimentally measured at 303.2 K and 101.3 kPa. The separation factor (S) and distribution coefficient (D) were used to evaluate the extraction performance of the four extractants in separating MO from water. The results showed that 1-nonanol exhibited higher S and D values compared to other extractants, indicating its suitability as an effective extractant. The NRTL and UNIQUAC models were used to correlate the experimental data and determine the regression parameters. According to the mixing surface analysis based on the Gibbs energy topology, the binary interaction parameters are found to be consistent with the measured data. The UNIFAC model was used for predicting LLE data and comparing the results with the experimental data. The root mean square deviation (RMSD) was lower than 0.0077, 0.0075, and 0.0211 in these three models, respectively. In addition, differences in extractant extraction effects were analyzed by intermolecular interactions (σ-Profile, interaction energy, and hydrogen bond length). [ABSTRACT FROM AUTHOR]