Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Experimental and computational thermochemical study of the dichloronitrobenzene isomers

Ribeiro da Silva, M. A. V.[Manuel A. V.], Ferreira, A. I. M. C. L.[Ana I.M.C. Lobo], Moreno, A. R. G.[Ana Rita G.]
J. Chem. Thermodyn. 2009, 41, 8, 904-910
ABSTRACT
The standard (p = 0.1 MPa) molar enthalpies of formation of 2,4-, 2,5-, 3,4- and 3,5-dichloronitrobenzene isomers, in the crystalline state, at T = 298.15 K, were derived from the standard (p = 0.1 MPa) massic energies of combustion, in oxygen, at T = 298.15 K, measured by rotating bomb combustion calorimetry. The standard molar enthalpies of sublimation of the four isomers, at T = 298.15 K, were obtained by hightemperature Calvet microcalorimetry. From the determined experimental results, the values of the gaseous standard (p = 0.1 MPa) molar enthalpies of formation were derived. The gas-phase enthalpies of formation of all the six chloronitrobenzene isomers were also estimated by the Cox scheme and by computational thermochemistry methods and compared with the available experimental values.
Compounds
# Formula Name
1 ClH hydrogen chloride
2 CO2 carbon dioxide
3 N2 nitrogen
4 H2O water
5 O2 oxygen
6 C6H3Cl2NO2 1,3-dichloro-4-nitrobenzene
7 C6H3Cl2NO2 1,4-dichloro-2-nitrobenzene
8 C6H3Cl2NO2 3,4-dichloro-1-nitrobenzene
9 C6H3Cl2NO2 1,3-dichloro-5-nitrobenzene
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 of vaporization or sublimation, kJ/mol ; Crystal
  • Temperature, K; Crystal
  • Crystal
  • Gas
  • drop microcalorimetry
  • 1
  • POMD
  • 6
  • Molar enthalpy, kJ/mol ; Gas
  • Temperature, K; Gas
  • Pressure, kPa; Gas
  • Gas
  • drop microcalorimetry
  • 1
  • POMD
  • 7
  • Molar enthalpy of vaporization or sublimation, kJ/mol ; Crystal
  • Temperature, K; Crystal
  • Crystal
  • Gas
  • drop microcalorimetry
  • 1
  • POMD
  • 7
  • Molar enthalpy, kJ/mol ; Gas
  • Temperature, K; Gas
  • Pressure, kPa; Gas
  • Gas
  • drop microcalorimetry
  • 1
  • POMD
  • 8
  • Molar enthalpy of vaporization or sublimation, kJ/mol ; Crystal
  • Temperature, K; Crystal
  • Crystal
  • Gas
  • drop microcalorimetry
  • 1
  • POMD
  • 8
  • Molar enthalpy, kJ/mol ; Gas
  • Temperature, K; Gas
  • Pressure, kPa; Gas
  • Gas
  • drop microcalorimetry
  • 1
  • POMD
  • 9
  • Molar enthalpy of vaporization or sublimation, kJ/mol ; Crystal
  • Temperature, K; Crystal
  • Crystal
  • Gas
  • drop microcalorimetry
  • 1
  • POMD
  • 9
  • Molar enthalpy, kJ/mol ; Gas
  • Temperature, K; Gas
  • Pressure, kPa; Gas
  • Gas
  • drop microcalorimetry
  • 1
  • RXND
  • 6
  • 1
  • 2
  • 3
  • 4
  • 5
  • Specific internal energy of reaction at constant volume, J/g
  • Rotating bomb calorimetry
  • 1
  • RXND
  • 7
  • 1
  • 2
  • 3
  • 4
  • 5
  • Specific internal energy of reaction at constant volume, J/g
  • Rotating bomb calorimetry
  • 1
  • RXND
  • 8
  • 1
  • 2
  • 3
  • 4
  • 5
  • Specific internal energy of reaction at constant volume, J/g
  • Rotating bomb calorimetry
  • 1
  • RXND
  • 9
  • 1
  • 2
  • 3
  • 4
  • 5
  • Specific internal energy of reaction at constant volume, J/g
  • Rotating bomb calorimetry
  • 1