Experimental thermochemical study of two chlorodinitroaniline isomers
Ribeiro da Silva, M. A. V.[Manuel A. V.], Ribeiro da Silva, M. D. M. C.[Maria D. M. C.], Santos, A. F. L. O. M.[Ana Filipa L.O.M.], Lobo Ferreira, A. I. M. C.[Ana I.M.C.], Galvao, T. L. P.[Tiago L.P.]
The standard (p = 1 MPa) molar enthalpies of formation of 2-chloro-4,6-dinitroaniline and 4-chloro- 2,6-dinitroaniline, in the gaseous phase, at T = 298.15 K, were derived from the combination of the values of the standard molar enthalpies of formation, in the crystalline phase, and of the standard molar enthalpies of sublimation, at the same temperature. The standard molar enthalpies of formation, in the crystalline phase, were derived from the standard massic energies of combustion, in oxygen, measured by rotating-bomb combustion calorimetry. The standard molar enthalpies of sublimation were calculated, by the application of the Clausius Clapeyron equation, to the vapour pressures at several temperatures, measured by Knudsen effusion technique. The values of the standard molar enthalpies of formation of 2-chloro-4,6-dinitroaniline and 4-chloro- 2,6-dinitroaniline, in the gaseous phase, at T = 298.15 K, are discussed in terms of enthalpic increments, and the enthalpy of isomerization between the two compounds is compared with the same parameter for two isomers of chloronitroaniline, studied in previous works.
Compounds
#
Formula
Name
1
ClH
hydrogen chloride
2
CO2
carbon dioxide
3
N2
nitrogen
4
H2O
water
5
O2
oxygen
6
C6H4ClN3O4
2-chloro-4,6-dinitrobenzenamine
7
C6H4ClN3O4
4-chloro-2,6-dinitroaniline
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 transition or fusion, kJ/mol ; Crystal
Temperature, K; Crystal
Crystal
Gas
Static calorimetry
2
POMD
6
Vapor or sublimation pressure, kPa ; Crystal
Temperature, K; Crystal
Crystal
Gas
Calculated from knudsen effusion weight loss
36
POMD
7
Molar enthalpy of transition or fusion, kJ/mol ; Crystal
Temperature, K; Crystal
Crystal
Gas
Static calorimetry
2
POMD
7
Vapor or sublimation pressure, kPa ; Crystal
Temperature, K; Crystal
Crystal
Gas
Calculated from knudsen effusion weight loss
27
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