Separation of 1-methoxy-2-propanol and water by organic solvent extraction based on quantum chemistry calculation and liquid-liquid equilibrium experiment

Jun Gao, ZhenJie Li, Chongyun Ding, Zhen Sun,Yixin Ma,Dongmei Xu,Lianzheng Zhang,Yinglong Wang

The Journal of Chemical Thermodynamics(2023)

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摘要
•LLE data of 1-methoxy-2-propanol + water + extractants were measured.•The suitable extractant was discussed by partition coefficient and selectivity coefficient.•Explain the microscopic relationship of molecular structure by quantum chemical calculation.
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关键词
1-Methoxy-2-Propanol,Azeotrope,Extraction,Liquid-liquid equilibrium,Quantum Chemistry Calculation,Molecular dynamics simulation
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