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]
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