Calorimetric techniques, namely static bomb calorimetry and high temperature Calvet microcalorimetry were used to derive, respectively, the standard (po = 0.1 MPa) molar enthalpy of formation, in the liquid phase, DfHom(l), and the standard molar enthalpy of vaporization, at T = 298.15 K, DglHom, of the methyl 1- methyl-2-pyrrolecarboxylate (M1M2PC). These experiments allowed the determination of its standard (po = 0.1 MPa) molar enthalpy of formation, in the gaseous phase, DfHom(g) = (270.3 +- 2.2) kJ.mol-1, at T = 298.15 K. Additionally, the standard molar enthalpy of formation of M1M2PC was estimated by computations based on standard ab initio molecular calculations at the G3(MP2)//B3LYP level. The estimated values are in very good agreement with experimental one, giving us support to estimate the gas-phase enthalpies of formation of the methyl 1-methyl-3-pyrrolecarboxylate (M1M3PC), ethyl 1-methyl-2-pyrrolecarboxylate (E1M2PC) and ethyl 1-methyl-3-pyrrolecarboxylate (E1M3PC), that were not studied experimentally. The molecular structures of the four molecules were established and the structural parameters were determined at the B3LYP/6-31G(d) level of theory. Furthermore, all the results were interpreted in terms of enthalpic increments.
Compounds
#
Formula
Name
1
CO2
carbon dioxide
2
N2
nitrogen
3
H2O
water
4
O2
oxygen
5
C7H9NO2
methyl 1-methyl-2-pyrrolecarboxylate
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 vaporization or sublimation, kJ/mol ; Liquid
Temperature, K; Liquid
Liquid
Gas
Static calorimetry
1
RXND
5
1
2
3
4
Specific internal energy of reaction at constant volume, J/g