Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Thermochemical study of two anhydrous polymorphs of caffeine

Pinto, S. S.[Susana S.], Diogo, H. P.[Herminio P.]
J. Chem. Thermodyn. 2006, 38, 12, 1515-1522
ABSTRACT
Compounds
# Formula Name
1 CO2 carbon dioxide
2 N2 nitrogen
3 H2O water
4 O2 oxygen
5 C8H10N4O2 caffeine
6 C2H6O ethanol
7 CHCl3 trichloromethane
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 enthalpy of transition or fusion, kJ/mol ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 5
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal 2
  • Crystal 2
  • Crystal 1
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 5
  • Triple point temperature, K ; Crystal 2
  • Crystal 2
  • Crystal 1
  • Air at 1 atmosphere
  • DTA
  • 1
  • POMD
  • 5
  • Normal melting temperature, K ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • DTA
  • 1
  • POMD
  • 5
  • 6
  • 7
  • Molar enthalpy of solution, kJ/mol ; Liquid
  • Mole fraction - 5; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Solvent: Volume fraction - 6; Liquid
  • Liquid
  • Calvet calorimetry
  • 1
  • POMD
  • 5
  • 6
  • 7
  • Molar enthalpy of solution, kJ/mol ; Liquid
  • Mole fraction - 5; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Solvent: Volume fraction - 6; Liquid
  • Liquid
  • Calvet calorimetry
  • 1
  • RXND
  • 5
  • 1
  • 2
  • 3
  • 4
  • Specific internal energy of reaction at constant volume, J/g
  • Micro-bomb calorimetry
  • 1
  • RXND
  • 5
  • 1
  • 2
  • 3
  • 4
  • Specific internal energy of reaction at constant volume, J/g
  • Micro-bomb calorimetry
  • 1