Prediction of latent heat of vaporization of binary mixture using COSMO-SAC model

Name: Natamorn Kamlue

Organization : King Mongkut's Institute of Technology Ladkrabang. School of Engineering

Name: Surat Areerat

Organization : King Mongkut's Institute of Technology Ladkrabang. School of Engineering

Email : surat.ar@kmitl.ac.th

keyword: UNIFAC group contribution method

LCSH: Vaporization, Heats of

LCSH: Thermodynamics -- Mathematical models

LCSH: Activity coefficients

Abstract: The accurate prediction of the latent heat of vaporization (ΔHvap) is crucial in various industrial applications, such as chemical process design, energy optimization, and refrigeration systems. Traditional models such as UNIFAC require extensive experimental data for parameterization, whereas the COSMO-SAC model presents a promising alternative with minimal empirical input. This study evaluates the performance of the COSMO-SAC model in predicting ΔHvap of binary mixtures and compares its accuracy against the UNIFAC model. Four binary mixtures were investigated: ethyl acetate/benzene, ethyl acetate/toluene, ethanol/isooctane, and R152a/dimethyl ether. The methodology involved utilizing quantum chemistry-based sigma profiles to determine activity coefficients, which were then applied in the Clausius–Clapeyron equation and modified Raoult’s law to estimate ΔHvap. The results indicate that COSMO-SAC provided superior accuracy for ethyl acetate/benzene and ethyl acetate/toluene mixtures, with mean absolute deviations (MAD) of 1.73% and 9.86%, respectively, compared to 13.46% and 16.37% for UNIFAC. In contrast, UNIFAC demonstrated higher accuracy for ethanol/isooctane and R152a/dimethyl ether mixtures, achieving MAD of 8.79% and 3.32%, while COSMO-SAC showed deviations of 13.90% and 6.47%, respectively. These findings suggest that COSMO-SAC is more reliable for non-hydrogen bonding systems but struggles with mixtures exhibiting strong hydrogen bonding interactions. Overall, COSMO-SAC outperformed UNIFAC across all mixtures, achieving an average deviation of 7.99% compared to 10.48% for UNIFAC. This research highlights the potential of COSMO-SAC in thermodynamic property prediction and its implications for improving energy efficiency in industrial applications.

King Mongkut's University of Technology North Bangkok. Central Library

Address: BANGKOK

Email: library@kmutnb.ac.th

Created: 2025

Modified: 2025-07-25

Issued: 2025-07-25

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BibliograpyCitation : In Thai Institute of Chemical Engineering and Applied Chemistry and Khon Kaen University. Faculty of Engineering. The 34th Thai Institute of Chemical Engineering and Applied Chemistry International Conference (TIChE 2025) (TIChE 2025 TIChE-IA-01). Bangkok : Thai Institute of Chemical Engineering and Applied Chemistry, 2025

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