The quest for a better solvent for the direct hydration of cyclohexene: From molecular screening to process design

Cylcohexanol is an essential bulk chemical that can be produced via cyclohexene hydration, a liquid-liquid two-phase reaction limited by the low rate and equilibrium conversion. Adding appropriate solvent most promising method to break through these limitations. However, in previous works was almost blindly selected without global consideration. In this work, rational multiscale proposed for effective selection of economical sustainable direct hydration cyclohexene. At molecular scale, phase estimated using group contribution methods rapidly screen potential candidates from range organics, based on partition coefficient. reactor were experimentally investigated pick out solvents could significantly improve conversion, introducing side reactions or deactivating catalyst. process total annual cost (TAC), CO2 emission, other metrics calculated evaluate eco-efficiency all solvents. Using multi-scale method, acetophenone as eco-efficient over 100 resulting reduction TAC 8 % emission 17 production process. also led increase cyclohexanol yield 12.3 27.6 occurrence catalyst deactivation.