Estimation of liquid‐liquid equilibrium of type 2 systems (water + valeric acid + monobasic ester or dibasic ester or alcohol) using SERLAS, SERLAS‐modified, and SERLAS‐integrated

Abstract

This paper studies liquid‐liquid equilibrium (LLE) of the type 2 systems (water + valeric acid + dibasic ester or monobasic ester or alcohol) at T = (298.2 ± 0.1) K and p = (101.3 ± 0.7) kPa. Equilibrium distribution of valeric acid onto (water + solvent) two‐phase system is better for more structured diethyl sebacate and ethyl caprylate as compared to less structured diethyl succinate, diethyl malonate, ethyl valerate, and isoamyl alcohol. The two‐phase envelope size and the tie line slope on the phase diagrams are varying as follows: ethyl caprylate > diethyl sebacate > ethyl valerate > diethyl succinate ≈ diethyl malonate > isoamyl alcohol. The SERLAS‐integrated (solvation energy relation for liquid associated systems‐integrated) molecular model with nine physical descriptors, originated from LSER (linear solvation energy relation) principles in conjunction with group‐contribution method, is proposed and applied to the prediction of type 2 LLE properties. By combining SERLAS with UNIFAC‐Dortmund, we are able to get along with a simultaneous impact of both methods for satisfactorily simulating type 2 phase behaviour so long as solvent effects are concerned. SERLAS, SERLAS‐modified, SERLAS‐integrated, and UNIFAC‐original models have been stringently tested for consistency in reproducing phase equilibrium properties with average deviations inferior to 28.8 %, 44.3 %, 21.3 %, and 30.4 %, respectively.

Liquid–Liquid Equilibria for Binary Azeotrope Mixtures of Heptane and Amyl Alcohols Using Different Choline Chloride Based Deep Eutectic Solvents at 298.15 K

“…Due to the hygroscopic nature of choline chloride, it was dried under vacuum oven over silica gel to eliminate any possible moisture for 48 h and then stored in a desiccator under nitrogen atmosphere before use. The purity of the chemicals was checked by comparing the measured values of density and refractive index with those reported in the literature. − The obtained measured data lie within the range of the reported values as listed in Table . The small deviations between the measured and reported data may have several sources such as exactitude of apparatus and measurements, precision of calibration, chemical purity, and moisture.…”

Comparative Study of Liquid–Liquid Phase Equilibria of the Type II Systems Water + Carboxylic Acids (C5 and C6) + Acetate Esters: Measurement and Correlation

“…As can be observed from Figures and , the separation factor is almost affected by the solvent effect. The average experimental S values are also compared to the published values − for similar ternary systems containing esters. As seen from the Supporting Information, Table S2A, the acetate esters used in this work offer clearly higher separation factors with respect to the others.…”

“…To the best of our knowledge, aromatics, alcohols, − monobasic and dibasic esters, − aldehyde, , and other organic solvents − have been used as extractants in many LLE systems. However, esters, in particular acetate esters, are efficient extractants for the separation of carboxylic acids from water and have several advantages such as low solubility in water, low toxicity, low price, and high distribution coefficients.…”

Single Droplet Mass Transfer Experiments for Acetic Acid Extraction with Triisooctylamine‐Based Solvents

“…Formation of stable amine salts and amides, solvent disintegration, and problems in distillative solvent recovery have mothballed this solvent. Apart from physical extraction of polar non‐dissociating constituents, liquid‐liquid extraction of biobased products, such as acetic acid and hydroxypropionic acid, with tertiary amines is seemingly on a rise again .…”