Comparative Evaluation of the Liquid–Liquid Equilibria of the Extraction of Valeric or Caproic Acids from Water by Esters

Abstract

Liquid–liquid equilibrium (LLE) values were determined for the six ternary mixtures composed of water, valeric acid or caproic acid, and esters (cyclohexyl acetate, benzyl acetate, and benzyl benzoate) at 298.2 K and 101.3 kPa. All of the studied mixtures displayed type-2 LLE behavior. The Hand equation was applied in this study to ascertain the reliability of the measured tie line data. The NRTL and UNIQUAC models were used to regress the measured tie line values, and the binary interaction parameters were determined. As a result, influence of the structural characteristics of the esters used in this work on the biphasic region is small. Extraction capacity of the used solvents was achieved using the evaluation of distribution constant (distribution coefficient) and selectivity (separation factor) data. In general, the esters used in this study have relatively high selectivities and appeared to be proper solvents for the extraction of these acids from water.

Adaptive Conformer Sampling for Property Prediction Using the Conductor-like Screening Model for Real Solvents

“…After sampling trajectories are generated, we randomly choose a conformer within the selected cluster and perform geometry optimization and property prediction using the methods described in Section 2. Experimental data report the logarithmic partition coefficient 55 of hexanoic acid as Log(K X ) = 2.634 and the boiling point 56 as 477.00 ± 4 K. This partition coefficient is the ratio of hexanoic acid compositions in the solvent-rich phase (solvent is cyclohexyl acetate) to the aqueous phase at 298.2 K and 1 atm. The preprocessing of experimental data is given in the Supporting Information.…”