Correlation and Prediction of Isobaric Vapor-Liquid Equilibria of Binary and Ternary Systems Containing Oxygenated Biofuel Compounds (Butan-2-one+2-Methylpropan-1-ol + Cyclopentanone) at Atmospheric Pressure

Process modeling and feasibility studies for biofuel production require accurate phase equilibria data. Binary mixtures of common biofuel compounds butan-2-one + 2-methylpropan-1-ol, butan-2-one + cyclopentanone, 2-methylpropan-1-ol + cyclopentanone, and a ternary system of all three components were studied to obtain vapor-liquid equilibrium data at atmospheric pressure. The experimental data were validated and verified thermodynamically by employing the modified McDermott-Ellis, Van Ness, and Herington methods. The binary vapor-liquid equilibrium (VLE) data were successfully correlated with the Wilson, NRTL, and UNIQUAC activity coefficient models and predicted with the PSRK model. Further, the PSRK model and NRTL with the obtained binary interaction parameter (BIP) model were applied to forecast VLE data for the ternary system of butan-2-one + 2-methylpropan-1-ol + cyclopentanone. Both PSRK and NRTL models showed good accuracy in predicting the equilibrium temperature. At the same time, the PSRK model outperformed the NRTL model in predicting the composition of the vapor phase. The PSRK model was quite accurate for predicting the VLE of these biofuel components, even without any experimental data.

Automated summary

Process modeling and feasibility studies for biofuel production require accurate phase equilibria data. Vapor-liquid equilibrium data for binary mixtures and a ternary system of biofuel compounds were obtained and validated thermodynamically. Different activity coefficient models were used to correlate and predict the vapor-liquid equilibrium data, with the PSRK model showing better accuracy in predicting composition of the vapor phase. The PSRK model was also found to accurately predict the vapor-liquid equilibrium even without experimental data.