Chemical equilibria in the quaternary reactive mixtures and liquid phase splitting: a system with n-amyl acetate synthesis reaction at 318.15 K and 101.3 kPa

Simultaneous Predictions of Chemical and Phase Equilibria in Systems with an Esterification Reaction Using PC-SAFT

“…The first system was characterized by Senina et al [ 72 ] at T = 318.15 K and p = 1.013 bar, the second system was extensively studied by Schmitt et al [ 97 , 98 , 99 ] in a larger temperature range (293.15–403.15K with special focus on the range 353.15–393.15K) at p = 1.013 bar. Within the investigated temperature and pressure range, all the binary subsystems given by the alcohols and respective acetate esters with water show partial miscibility [ 100 , 101 ].…”

“…Thus, both the quaternary and all the ternary subsystems show a miscibility gap [ 98 , 102 , 103 ]; the only exception is the homogenous system acetic acid + alcohol (1-pentanol or 1-hexanol) + ester (pentyl acetate or hexyl acetate). Esterification is a catalytic process and is practically frozen without a catalyst [ 72 ]: Schmitt [ 97 ] investigated the autocatalytic esterification of 1-hexanol with acetic acid at 298.15 K, showing that the reaction did not approach the equilibrium even after weeks. The reaction can be carried out in the presence of an inorganic acid (homogeneous catalysis) or using a solid catalyst (heterogeneous catalysis).…”

“…The reaction can be carried out in the presence of an inorganic acid (homogeneous catalysis) or using a solid catalyst (heterogeneous catalysis). Senina et al [ 72 ] used HCl aq in concentrations less than 2 wt%, whereas Schmitt [ 97 ] employed an ion-exchange resin (Amberlyst CSP2). Due to the relatively low catalyst concentration, the catalyst was not considered in our calculations since it only marginally affects the phase equilibrium.…”

“…Due to the relatively low catalyst concentration, the catalyst was not considered in our calculations since it only marginally affects the phase equilibrium. In both works [ 72 , 97 ], the measurement of the final equilibrium composition (homogeneous CE, LLE or simultaneous CE and LLE) was carried out via gas chromatography.…”

“…For an extensive discussion on the different available algorithms, we refer to the recent literature [ 53 , 61 , 62 , 63 ]. The group of Toikka has worked extensively in the field of CPE with theoretical considerations [ 64 , 65 , 66 , 67 , 68 , 69 , 70 ] and experimental/modeling contributions [ 71 , 72 , 73 , 74 , 75 , 76 ]. They have also published some extensive reviews on existing data for CPE systems [ 1 , 67 ].…”