Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Thermochemistry of 1-alkylimidazoles

Vitorino, J.[Joana], Agapito, F.[Filipe], Bernardes, C. E. S.[Carlos E. S.], Minas da Piedade, M. E.[Manuel E.]
J. Chem. Thermodyn. 2015, 80, 59-64
ABSTRACT
The standard molar enthalpies of vaporization, DvapHo m, of 1-ethyl, 1-butyl, and 1-octylimidazole, at T = 298.15 K, were measured by Calvet-drop microcalorimetry. The values determined, together with results of high-level ab initio calculations (W1-F12 and CCSD(T)-F12) and published DvapHo m data were used to obtain the enthalpies of formation in the gaseous and liquid states of 1-alkylimidazole compounds ranging from 1-methylimidazole to 1-dodecylimidazole. Structure-energetics trends related to the alkyl chain length are discussed.
Compounds
# Formula Name
1 C5H8N2 1-ethyl-1H-imidazole
2 C7H12N2 1-butylimidazole
3 C11H20N2 1-octylimidazole
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
  • 1
  • Molar enthalpy of vaporization or sublimation, kJ/mol ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Static calorimetry
  • 1
  • POMD
  • 2
  • Molar enthalpy of vaporization or sublimation, kJ/mol ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Static calorimetry
  • 1
  • POMD
  • 3
  • Molar enthalpy of vaporization or sublimation, kJ/mol ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Static calorimetry
  • 1
  • POMD
  • 3
  • Molar heat capacity at constant pressure, J/K/mol ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Drop calorimetry
  • 1