Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Thermochemical studies of two N-(diethylaminothiocarbonyl)benzimido derivatives

Ribeiro da Silva, M. A. V.[Manuel A. V.], Santos, L. M. N. B. F.[Luis M. N. B. F.], Schroder, B.[Bernd]
J. Chem. Thermodyn. 2006, 38, 11, 1455-1460
ABSTRACT
The standard (p = 0.1 MPa) molar energies of combustion in oxygen of N-(diethylaminothiocarbonyl)-N0-monoethylbenzamidine, PhCNHEtNCSNEt2 (DATMB), and N-(diethylaminothiocarbonyl)benzimido ethylester, PhCOEtNCSNEt2 (DATBE), were measured, at T = 298.15 K, by rotating-bomb calorimetry. The standard molar enthalpies of sublimation of these compounds were determined using Calvet microcalorimetry. These values were used to derive the standard molar enthalpies of formation of the title compounds, in their crystalline and gaseous phases, respectively. The standard molar enthalpies of formation for the two title compounds, in the gaseous state, were also calculated based on density functional theory at the B3LYP/6-311++G(2df,p)//6-31+G(d,p)-level of theory, anchored on previous experimental data for the standard molar enthalpy of formation of N-(diethylaminothiocarbonyl)-benzamidine.
Compounds
# Formula Name
1 H2O4S sulfuric acid
2 CO2 carbon dioxide
3 N2 nitrogen
4 H2O water
5 O2 oxygen
6 C14H21N3S N-[(diethylamino)thioxomethyl]-N'-ethyl-benzenecarboximidamide
7 C14H20N2OS N-[(diethylamino)thioxomethyl]-benzenecarboximidic acid, ethyl ester
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
  • 6
  • Molar enthalpy, kJ/mol ; Gas
  • Temperature, K; Gas
  • Pressure, kPa; Gas
  • Gas
  • Calvet microcalorimetry - drop method
  • 1
  • POMD
  • 7
  • Molar enthalpy, kJ/mol ; Gas
  • Temperature, K; Gas
  • Pressure, kPa; Gas
  • Gas
  • Calvet microcalorimetry - drop method
  • 1
  • RXND
  • 1
  • 6
  • 2
  • 3
  • 4
  • 5
  • Specific internal energy of reaction at constant volume, J/g
  • Rotating bomb calorimetry
  • 1
  • RXND
  • 1
  • 7
  • 2
  • 3
  • 4
  • 5
  • Specific internal energy of reaction at constant volume, J/g
  • Rotating bomb calorimetry
  • 1