Liquid-liquid equilibria and intermolecular interactions for extraction of 2-methyl phenol, 3-methyl phenol and phenol from water by a ternary hydrophobic deep eutectic solvent

IF 5.5 3区工程技术 Q1 ENGINEERING, CHEMICAL Journal of the Taiwan Institute of Chemical Engineers Pub Date : 2024-11-30 DOI:10.1016/j.jtice.2024.105845

Asma Sadrmousavi-Dizaj , Dongmei Xu , Lianzheng Zhang , Jun Gao , Yixin Ma , Yinglong Wang

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Abstract

Background

Hydrophobic deep eutectic solvents (HDESs) are environmentally friendly solvents that can be used to extract water pollutants, including phenolic compounds.

Methods

In this research, a ternary HDES (thymol: caprylic acid: capric acid = 1:1:1, molar ratio) has been used for the extraction of 2-methyl phenol, 3-methyl phenol and phenol from water. The effect of the HDES on liquid-liquid phase behavior of the ternary mixtures (2-methyl phenol/ 3-methyl phenol / phenol + HDES + water) at 298.15 K was discussed. The NRTL model has been used to correlate the experimental data. The selectivity and distribution coefficient were calculated as the important indexes for evaluating the extraction potential of the ternary HDES.

Significant Findings

The results showed that the ternary HDES can be used as a good extractant for the extraction of 2-methyl phenol, 3-methyl phenol and phenol. Besides, the ternary HDES could extract 2-methyl phenol and 3-methyl phenol better than phenol from their aqueous solutions. Electrostatic potentials, interaction energies and reduced density gradients were used to further investigate the interactions of 2-methyl phenol, 3-methyl phenol and phenol with the ternary HDES.

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三元疏水深共晶溶剂萃取水中2-甲基苯酚、3-甲基苯酚和苯酚的液-液平衡和分子间相互作用

疏水深共晶溶剂（hess）是一种环境友好型溶剂，可用于提取水污染物，包括酚类化合物。方法采用三元HDES（百里酚：辛酸：癸酸= 1:1:1，摩尔比）萃取水中的2-甲基酚、3-甲基酚和苯酚。讨论了298.15 K时HDES对三元混合物（2-甲基苯酚/ 3-甲基苯酚/苯酚+ HDES +水）液-液相行为的影响。采用NRTL模型对实验数据进行了关联。计算了选择性系数和分配系数作为评价三元HDES萃取潜力的重要指标。结果表明，三元HDES可作为萃取2-甲基酚、3-甲基酚和苯酚的良好萃取剂。此外，三元HDES对2-甲基苯酚和3-甲基苯酚的萃取效果优于苯酚。利用静电电位、相互作用能和还原密度梯度进一步研究了2-甲基苯酚、3-甲基苯酚和苯酚与三元HDES的相互作用。

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来源期刊

Journal of the Taiwan Institute of Chemical Engineers 工程技术-工程：化工

CiteScore

9.10

自引率

14.00%

发文量

362

审稿时长

35 days

期刊介绍： Journal of the Taiwan Institute of Chemical Engineers (formerly known as Journal of the Chinese Institute of Chemical Engineers) publishes original works, from fundamental principles to practical applications, in the broad field of chemical engineering with special focus on three aspects: Chemical and Biomolecular Science and Technology, Energy and Environmental Science and Technology, and Materials Science and Technology. Authors should choose for their manuscript an appropriate aspect section and a few related classifications when submitting to the journal online.