In present work, a complete study of thermodynamic properties of pyruvic acid and methyl pyruvate in the condensed and gaseous phases was carried out using experimental and theoretical approaches. Enthalpies of combustion and formation of compounds were evaluated using combustion calorimetry. The transpiration method was used to determine the temperature dependence of the vapor pressures of acid and its methyl ester for the vaporization enthalpy calculation. With ab initio calculation it has been determined, that in gas phase pyruvic acid exists predominantly in monomeric form. The values of the enthalpy characteristics of the substances obtained using the composite method G4 were checked for reliability. A good agreement between the calculated and experimental values of the enthalpies of formation of the acid and its methyl ester in the gaseous phase is observed. The methods of quantum chemistry and statistical physics were used to calculate thermodynamic functions of compounds in the ideal gas state in temperature range 298.15-1500 K.
Compounds
#
Formula
Name
1
CO2
carbon dioxide
2
H2O
water
3
O2
oxygen
4
C3H4O3
2-oxopropanoic acid
5
C4H6O3
methyl 2-oxopropanoate
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
4
Vapor or sublimation pressure, kPa ; Liquid
Temperature, K; Liquid
Liquid
Gas
Transpiration method
12
POMD
5
Vapor or sublimation pressure, kPa ; Liquid
Temperature, K; Liquid
Liquid
Gas
Transpiration method
14
RXND
4
1
2
3
Specific internal energy of reaction at constant volume, J/g
Static bomb calorimetry
1
RXND
5
1
2
3
Specific internal energy of reaction at constant volume, J/g