Solvent Selection for the Extraction of 5-Hydroxymethylfurfural from a Eutectic Solvent Using Predictive Modeling and Experiments

High Resolution Image Download MS PowerPoint Slide This study presents a computational-experimental approach for selecting solvents to recover 5-hydroxymethylfurfural (HMF) from an aqueous eutectic solvent (ES) composed of choline chloride and sorbitol. COSMO-RS screened 1702 solvents using infinite-dilution partition coefficients, followed by liquid–liquid equilibrium (LLE) calculations and environmental, health, and safety (EHS) assessment to identify promising candidates. COSMO-RS predictions were validated experimentally with ten solvents for HMF extraction from the ES containing 30 wt % water, while additional tests with 15 wt % water evaluated the effect of water content. Fructose partition coefficients were also determined to assess HMF/fructose selectivity. Partial miscibility was observed in 19 of 20 systems. Five solvent systems exhibited HMF partition coefficients above 1.5 g/g, whereas fructose partition coefficients remained below 0.0025 g/g in eight systems, yielding selectivities above 100. Methyl ethyl ketone showed the best extraction performance, demonstrating the potential of aqueous ES media for sustainable HMF recovery.