(267b) Improving the Thermodynamic Consistency between Vapor Pressure, Heat of Vaporization, and Liquid and Ideal Gas Heat Capacity Predictions for Associating Chemicals

Accurate values for thermophysical properties are vital to process design and optimization. Many researchers have used the simultaneous correlation of vapor pressure, heat of vaporization, ideal gas heat capacity, liquid heat capacity, and liquid and vapor volumes as a powerful method to model these properties with higher accuracy and thermodynamic consistency. However, achieving such accuracy becomes notably challenging for chemicals that associate. Choices in correlation equations, equations of state and their parameters, and quantum and statistical mechanics methods used in calculation of ideal gas heat capacity significantly impact accuracy. In this work, we tested several equations of state and vapor pressure correlation equations to determine optimal methods for simultaneous prediction of the aforementioned properties, specifically focusing on associating chemicals. By addressing complexities with associating chemicals and offering improved methodologies for simultaneous correlation, this research contributes to improving the reliability of thermophysical property predictions for associating chemicals.