Vapor Pressures and Thermophysical Properties of Dimethoxymethane, 1,2-Dimethoxyethane, 2‑Methoxyethanol, and 2‑Ethoxyethanol: Data Reconciliation and Perturbed-Chain\nStatistical Associating Fluid Theory Modeling

0559331 - ÚCHP 2023 RIV US eng J - Článek v odborném periodiku
Pokorný, V. - Štejfa, V. - Pavlíček, Jan - Klajmon, M. - Fulem, M. - Růžička, K.
Vapor Pressures and Thermophysical Properties of Dimethoxymethane, 1,2-Dimethoxyethane, 2‑Methoxyethanol, and 2‑Ethoxyethanol: Data Reconciliation and Perturbed-Chain
Statistical Associating Fluid Theory Modeling.
Journal of Chemical and Engineering Data. Roč. 66, č. 6 (2021), s. 2640-2654. ISSN 0021-9568. E-ISSN 1520-5134
Institucionální podpora: RVO:67985858
Klíčová slova: binary-liquid mixtures * molar heat-capacities * equation-of-state
Obor OECD: Physical chemistry
Impakt faktor: 3.119, rok: 2021
Způsob publikování: Omezený přístup

As a continuation of our effort to establish reliable thermodynamic data for important industrial solvents, dimethoxymethane (CAS RN: 109-87-5), 1,2-dimethoxyethane (CAS RN: 110-71-4), 2-methoxyethanol (CAS RN: 109-86-4), and 2-ethoxyethanol (CAS RN: 110-80-5) were studied. Vapor pressure was measured by ebulliometry for dimethoxymethane and by static method for 1,2-dimethoxyethane, 2-methoxyethanol, and 2-ethoxyethanol. Heat capacities in the liquid phase of all four compounds were measured by Tian-Calvet calorimetry in the temperature interval (262-358) K. In the case of dimethoxymethane and 1,2-dimethoxyethane, this interval was shortened because of their volatility. The thermodynamic properties in the ideal gaseous state were calculated using the methods of statistical thermodynamics based on calculated fundamental vibrational frequencies and molecular structure data. Calculated ideal-gas heat capacities and experimental data on vapor pressures, liquid phase heat capacities, and vaporization enthalpies were treated simultaneously to obtain a consistent thermodynamic description. Comparisons with literature values are shown for all measured and derived properties. Furthermore, the developed recommended data were used to identify new molecular parameters for the studied solvents within the PC-SAFT (perturbed-chain statistical associating fluid theory) equation of state and to compare their performance with those published in earlier papers, improved performance of the new parameters was achieved.
Trvalý link: https://hdl.handle.net/11104/0332660