An entrainer selection method based on thermodynamic considerations for the purification of methyl benzoate via extractive distillation

초록

Selecting an appropriate entrainer for the purification of close-boiling or azeotrope-forming mixtures presents a significant challenge. This process typically demands extensive calculations and costly experimental investigations. This study introduces a systematic approach to selecting an entrainer based on thermodynamic principles. We developed a computational screening method utilizing predictive COSMO-SAC calculations. We applied several constraints to refine our list of potential entrainers, including boiling point, melting point, cost, and toxicity. Following this reduction, we identified the most promising candidate and validated its performance through vapour-liquid equilibrium measurements. Our evaluation focused on a sample system comprising methyl benzoate, benzyl alcohol, and benzaldehyde to assess the effectiveness of the proposed methodology. This method holds potential for diverse applications in the separation of challenging mixtures.

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