Data for: Comparison of Pure Component Thermodynamic Properties from CHEMCAD with Direct Calculation using the Peng-Robinson Equation of State

The data and sample calculations shown here accompany the paper Comparison of Pure Component Thermodynamic Properties from CHEMCAD with Direct Calculation using the Peng-Robinson Equation of State. These materials can be used to replicate the data in the paper. The data tables can 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. Correct application of chemical thermodynamics by the user is a requirement for successful process simulations. Users should be able to easily reproduce the calculations to verify choices made during the development of a simulation. In a previous study, we reproduced the compressibility factors, enthalpy, entropy, and fugacity coefficients from CHEMCAD using the Lee-Kesler method. In this paper, we extend our study to include the Peng-Robinson equation of state. We compare the thermodynamic properties of 48 molecules at two different states. Our results show good consistency for most of these molecules, with percent errors generally less than 1%. The property changes for the difference between the two states show deviations for hydrogen, nitric oxide, and water. For absolute (stream) enthalpies, we observe deviations for air, hydrogen sulfide, nitrogen, oxygen, and water. For absolute (stream) entropies, we observe deviations for hydrogen, hydrogen chloride, nitric oxide, and water.

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 with the Peng-Robinson Equation of State to the same calculations in CHEMCAD.

此处展示的数据与样本计算伴随《CHEMCAD中纯组分热力学性质的比较：基于 Peng-Robinson 状态方程的直接计算》一文。这些材料可用于复现论文中的数据。数据表格可被用于验证 CHEMCAD 在过程模拟中的可靠性。

原论文摘要：准确计算如焓、熵和逸度等性质对于化学过程设计至关重要。这些性质通常由 CHEMCAD 等常用过程设计软件中的状态方程计算得出，而基于软件的性质计算已为数十年的常规操作。用户正确应用化学热力学是成功进行过程模拟的必要条件。用户应能够轻松地重现计算以验证模拟开发过程中的选择。在先前的研究中，我们使用 Lee-Kesler 方法复现了 CHEMCAD 中的压缩因子、焓、熵和逸度系数。在本研究中，我们将研究扩展至包括 Peng-Robinson 状态方程。我们比较了两种不同状态下 48 种分子的热力学性质。我们的结果表明，对于大多数这些分子，百分误差通常小于 1%。两种状态之间的性质变化显示出氢、一氧化氮和水的偏差。对于绝对（流）焓，我们观察到空气、硫化氢、氮、氧和水的偏差。对于绝对（流）熵，我们观察到氢、氯化氢、一氧化氮和水的偏差。

本数据集是对甲烷、乙烷、丙烷、正丁烷、异丁烷、正戊烷、正己烷、正庚烷、正辛烷、乙烯、丙烯、1-丁烯、1-戊烯、1-己烯、1-庚烯、1-辛烯、乙醛、乙炔、苯、1,3-丁二烯、环己烷、乙醇、乙苯、环氧乙烷、甲醛、甲醇、苯乙烯、甲苯、空气、氨、溴、一氧化碳、二氧化碳、二硫化碳、氯、氢、硫化氢、氯化氢、氢氰酸、氮、一氧化二氮、一氧化氮、二氧化氮、四氧化二氮、氧、二氧化硫、三氧化硫和水的 Peng-Robinson 状态方程计算的热力学性质与 CHEMCAD 中相同计算的对比。