Thermodynamics Research Center / ThermoML | Thermochimica Acta

Imidazolium based ionic liquids. 1-Ethanol-3-methyl-imidazolium dicyanoamide: Thermochemical measurement and first-principles calculations

Emel'yanenko, V. N.[Vladimir N.], Zaitsau, D. H.[Dzmitry H.], Verevkin, S. P.[Sergey P.], Heintz, A.[Andreas]
Thermochim. Acta 2011, 518, 1-2, 107-10
ABSTRACT
The standard molar enthalpy of formation fH . m (l) of the ionic liquid 1-ethanol-3-methylimidazolium dicyanamide has been determined at 298.15K by means of combustion calorimetry. First-principles calculations of the enthalpy of formation in the gaseous phase have been performed for the ionic species using the composite G3(MP2) method. The combination of combustion calorimetry with the high-level quantum-chemical calculations allows to estimate the molar enthalpy of vaporization of the ionic liquid under study. It has been established, that the liquid phase enthalpy of formation of this ionic liquid presumably obeys the group additivity rules.
Compounds
# Formula Name
1 CO2 carbon dioxide
2 N2 nitrogen
3 H2O water
4 O2 oxygen
5 C8H11N5O 3-(2-hydroxyethyl)-1-methyl-1H-imidazol-3-ium dicyanoazanide
Datasets
The table above is generated from the ThermoML associated json file (link above). POMD and RXND refer to PureOrMixture and Reaction Datasets. The compound numbers are included in properties, variables, and phases, if specificied; the numbers refer to the table of compounds on the left.
Type Compound-# Property Variable Constraint Phase Method #Points
  • POMD
  • 5
  • Molar heat capacity at constant pressure, J/K/mol ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Small sample (50 mg) DSC
  • 1
  • POMD
  • 5
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Pycnometric method
  • 1
  • RXND
  • 5
  • 1
  • 2
  • 3
  • 4
  • Specific internal energy of reaction at constant volume, J/g
  • Static bomb calorimetry
  • 1