Růžička Květoslav, Štejfa Vojtěch, Červinka Ctirad, Fulem Michal, Šturala Jiří
Department of Physical Chemistry, University of Chemistry and Technology, Prague, Technická 5, CZ-166 28 Prague, Czech Republic.
Department of Inorganic Chemistry, University of Chemistry and Technology, Prague, Technická 5, CZ-166 28 Prague, Czech Republic.
Molecules. 2024 Mar 1;29(5):1110. doi: 10.3390/molecules29051110.
An extensive thermodynamic study of -methylformamide (CAS RN: 123-39-7) and ,-dimethylformamide (CAS RN: 68-12-2), is presented in this work. The liquid heat capacities of -methylformamide were measured by Tian-Calvet calorimetry in the temperature interval (250-300) K. The vapor pressures for -methylformamide and ,-dimethylformamide were measured using static method in the temperature range 238 K to 308 K. The ideal-gas thermodynamic properties were calculated using a combination of the density functional theory (DFT) and statistical thermodynamics. A consistent thermodynamic description was developed using the method of simultaneous correlation, where the experimental and selected literature data for vapor pressures, vaporization enthalpies, and liquid phase heat capacities and the calculated ideal-gas heat capacities were treated together to ensure overall thermodynamic consistency of the results. The resulting vapor pressure equation is valid from the triple point to the normal boiling point temperature.
本研究对N-甲基甲酰胺（CAS登录号：123-39-7）和N,N-二甲基甲酰胺（CAS登录号：68-12-2）进行了广泛的热力学研究。采用Tian-Calvet量热法在(250 - 300) K温度区间测量了N-甲基甲酰胺的液体热容。使用静态法在238 K至308 K温度范围内测量了N-甲基甲酰胺和N,N-二甲基甲酰胺的蒸气压。利用密度泛函理论（DFT）和统计热力学相结合的方法计算了理想气体热力学性质。采用同时关联法建立了一致的热力学描述，将蒸气压、汽化焓、液相热容的实验数据和选定的文献数据以及计算得到的理想气体热容一起处理，以确保结果的整体热力学一致性。所得蒸气压方程在从三相点到正常沸点温度范围内有效。
