Abstract
Hydrophobic deep eutectic solvent (HDES, menthol: decanoic acid: octanoic acid = 1:1:1), as a green and eco-friendly solvent was evaluated for the extraction of the phenolic compounds (phenol, m-cresol, and o-cresol) in terms of their toxicity in water. The liquid-liquid equilibrium (LLE) data for the mixtures (water + phenol / m-cresol / o-cresol + HDES) were determined at a temperature of 298.15 K and 101.3 kPa. The efficacy of HDES as an extractant was evaluated by computing the selectivity (S) and distribution coefficient (D). The calculated values of D and S, greater than unity, showed that the extraction of phenol, m-cresol, and o-cresol from water by HDES is feasible. The results indicated that HDES performs better for the extraction of m-cresol and o-cresol from their aqueous solutions than phenol. The tie-line data were fitted using the NRTL model, with calculated RMSD values less than 0.0104, indicating the model’s suitability for representing the mixtures. Furthermore, the interactions between HDES and phenol / m-cresol / o-cresol were studied by calculating the molecular electrostatic potentials, interaction energy, and reduced density gradient. Quantum chemical calculations showed that the interaction between m-cresol and o-cresol with HDES is more favorable than that of phenol.
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