Separation of acrylonitrile from water by n-Alkanols: Effect of alkyl chain length on separation efficiency and correlation of thermodynamic models

In order to explore the separate effect of water and acrylonitrile, liquid-liquid equilibrium (LLE) data of water + acrylonitrile + {1-pentanol, 1-hexanol, 1-heptanol or 1-octanol} were measured, and the results were compared and discussed regarding the partition coefficients and separation factors. Through electrostatic potential and r-profiles, it shows that the longer the alkyl chain length had a more favorable effect on the extraction of acrylonitrile. The experimental data were associated with the NRTL and UNIQUAC models, and the parameters required for each model were obtained. Furthermore, the predicted data estimated by the UNIFAC model were compared with experimental values, and the prediction effect of the model was verified. The above models' root mean square deviation (RMSD) was less than 0.0060, 0.0059, and 0.0117, respectively. The mixing surface analysis of Gibbs energy topology tested each system's parameters, proving the model parameters' availability.& COPY; 2022 Elsevier B.V. All rights reserved.