Thermodynamics of Ionic Liquids Precursors: 1-Methylimidazole

• Published in: The journal of physical chemistry. B 2011-04, Vol.115 (15), p.4404-4411
• Main Authors: Verevkin, Sergey P, Zaitsau, Dzmitry H, Emel’yanenko, Vladimir N, Paulechka, Yauheni U, Blokhin, Andrey V, Bazyleva, Ala B, Kabo, Gennady J
• Format: Article
• Language: English
• Subjects: B: Statistical Mechanics, Thermodynamics, Medium Effects
• ISSN: 1520-6106; 1520-5207
• DOI: 10.1021/jp201752j

The standard molar enthalpy of formation in the liquid state for 1-methylimidazole (MeIm) was obtained from combustion calorimetry. The enthalpy of vaporization of the compound was derived from the temperature dependence of the vapor pressure measured by the transpiration method. Additionally, the enthalpy of vaporization for MeIm was measured directly using Calvet-type calorimetry. In order to verify the experimental data, first-principles calculations of MeIm were performed. The enthalpy of formation evaluated at the G3MP2 level of theory is in excellent agreement with the experimental value. The heat capacity and parameters of fusion of MeIm were measured in the temperature range (5 to 370) K using adiabatic calorimetry. The thermodynamic functions for the compound in the crystal and liquid states were calculated from these data. Based on the experimental spectroscopic data and the results of quantum-chemical calculations, the ideal-gas properties for MeIm were calculated by methods of statistical thermodynamics.