Data for: Consistency of Thermodynamic Properties from CHEMCAD Process Simulations

Published: 26-07-2020| Version 1 | DOI: 10.17632/vgsd5kd5sz.1
Andrew Biaglow


The data and sample calculations shown here accompany the paper Consistency of Thermodynamic Properties from CHEMCAD Process Simulations. These materials can be used to replicate the data in the paper. The data tables can also be used to confirm the reliability of CHEMCAD for process simulations. Abstract of Original Paper: Accurate calculations of properties such as enthalpy, entropy, and fugacity are crucial for chemical process design. These properties are calculated from equations of state in commonly used process design software such as CHEMCAD, and software-based calculations of properties have been routine for decades. It is important to be able to rely on the accuracy of these calculations. Furthermore, students of thermodynamics and process engineers must be able to easily reproduce the calculations from the process simulator. In this study, we attempted to validate the compressibility factors, enthalpy, entropy, and fugacity coefficients from CHEMCAD by comparing the results of the process simulator to results from a published solution algorithm. Our results show good consistency for most molecules. However, we observe large deviations for nitric oxide, water and hydro- gen, and somewhat smaller deviation for a few other molecules. This report presents a detailed comparison of the thermodynamic properties of 48 molecules at two different states to demonstrate that our calculation is correct and that the deviations for hydrogen and water are real. This dataset is a comparison of thermodynamic properties of methane, ethane, propane, n-butane, isobutane, n-pentane, n-hexane, n-heptane, n-octane, ethylene, propylene, 1-butene, 1-pentene, 1-hexene, 1-heptene, 1-octene, acetaldehyde, acetylene, benzene, 1,3-butadiene, cyclohexane, ethanol, ethylbenzene, ethylene oxide, formaldehyde, methanol, styrene, toluene, air, ammonia, bromine, carbon monoxide, carbon dioxide, carbon disulfide, chlorine, hydrogen, hydrogen sulfide, hydrogen chloride, hydrogen cyanide, nitrogen, nitrous oxide, nitric oxide, nitrogen dioxide, dinitrogen tetroxide, oxygen, sulfur dioxide, sulfur trioxide, and water calculated using the Lee-Kesler method to the same calculations in CHEMCAD.


Steps to reproduce

H, S, and f/P were verified with the Lee-Kesler calculator by J.M. Haile, Macatea Productions, . (Last accessed January 3, 2019), 2019.