Thermochemical properties of 4-N,N-dialkylamino-7-nitrobenzofurazan derivatives (alkyl = methyl, ethyl)
Santos, A. F. L. O. M.[Ana Filipa L.O.M.], Silva, A. L. R.[Ana L.R.], Santiago, O. D. F.[Otilia D.F.], Goncalves, J. M.[Jorge M.], Pandey, S.[Siddharth], Acree, Jr., W. E.[William E.], Ribeiro da Silva, M. D. M. C.[Maria D.M.C.]
The standard (p = 0.1 MPa) molar enthalpies of formation, at T = 298.15 K, in the gaseous phase, for two nitrobenzofurazan derivatives, 4-N,N-dimethylamino-7-nitrobenzofurazan (DMANBF) and 4-N,Ndiethylamino- 7-nitrobenzofurazan (DEANBF), were derived from their enthalpies of combustion and sublimation, obtained by static bomb calorimetry and by the Knudsen effusion technique, respectively. The results are compared with the corresponding data calculated by the G3(MP2)//B3LYP approach. Computationally, the molecular structures of both compounds were established and the geometrical parameters were determined at the B3LYP/6-31G(d) level of theory.
Compounds
#
Formula
Name
1
CO2
carbon dioxide
2
N2
nitrogen
3
H2O
water
4
O2
oxygen
5
C8H8N4O3
4-(dimethylamino)-7-nitrobenzofurazan
6
C10H12N4O3
7-(diethylamino)-4-nitrobenzofurazan
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 ; Crystal
Temperature, K; Crystal
Crystal
Gas
Derived by Second law
5
POMD
6
Molar enthalpy of vaporization or sublimation, kJ/mol ; Crystal
Temperature, K; Crystal
Crystal
Gas
Derived by Second law
5
RXND
5
1
2
3
4
Specific internal energy of reaction at constant volume, J/g
Static bomb calorimetry
1
RXND
6
1
2
3
4
Specific internal energy of reaction at constant volume, J/g