Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine

Santos, A. F. L. O. M.[Ana Filipa L.O.M.], Amaral, L. M. P. F.[Luisa M. P. F.], Ribeiro da Silva, M. D. M. C.[Maria D. M. C.], Roux, M. V.[MarIa Victoria], Notario, R.[Rafael]
J. Chem. Thermodyn. 2013, 58, 29-35
ABSTRACT
The standard (p = 0.1 MPa) molar enthalpies of formation, in the crystalline phase, of the cyclic anhydrides of glycine and DL-alanine, at T = 298.15 K, were derived from the standard molar energies of combustion in oxygen, measured by static bomb combustion calorimetry. For these compounds, the standard molar enthalpies of sublimation, at T = 298.15 K, were determined from the temperature-vapour pressure dependence, obtained by the Knudsen mass-loss effusion method. Through the values for the heat capacity differences between the gas and the crystalline phases of the studied compounds, the standard (p o = 0.1 MPa) molar enthalpies, entropies and Gibbs energies of sublimation, at T = 298.15 K, were derived. From the experimental values, the standard molar enthalpies of formation, in the gaseous phase, at T = 298.15 K, of glycine anhydride and DL-alanine anhydride were calculated as (321.0 +- 1.9) kJ mol 1 and (382.7 +- 2.0) kJ mol 1 , respectively. A theoretical study at the G3 and G4 levels has been carried out, and the calculated enthalpies of formation have been compared with the experimental values.
Compounds
# Formula Name
1 CO2 carbon dioxide
2 N2 nitrogen
3 H2O water
4 O2 oxygen
5 C4H6N2O2 2,5-diketopiperazine
6 C6H10N2O2 3,6-dimethyl-2,5-piperazinedione
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
  • Vapor or sublimation pressure, kPa ; Crystal
  • Temperature, K; Crystal
  • Crystal
  • Gas
  • Calculated from knudsen effusion weight loss
  • 35
  • POMD
  • 6
  • Vapor or sublimation pressure, kPa ; Crystal
  • Temperature, K; Crystal
  • Crystal
  • Gas
  • Calculated from knudsen effusion weight loss
  • 33
  • RXND
  • 5
  • 1
  • 2
  • 3
  • 4
  • Specific internal energy of reaction at constant volume, J/g
  • Static bomb calorimetry
  • 1
  • RXND
  • 6
  • 1
  • 2
  • 3
  • 4
  • Specific internal energy of reaction at constant volume, J/g
  • Static bomb calorimetry
  • 1