Two potentially initiating explosive peroxides, diacetonediperoxide (DADP) and triacetonetriperoxide (TATP), were studied in respect to their thermochemical properties. To get the internally self-consistent estimations of gas-phase enthalpy of formation of DADP and TATP, their values were calculated by combining Gaussian-4 (G4) theory with an isodesmic reaction scheme. The energies of combustion were measured and the standard enthalpies of formation were derived using standard enthalpies of formation of the combustion products. The heat of explosion was measured for small low-pressed charges of the peroxides. The obtained enthalpies of formation of DADP and TATP were found to agree well with quantum chemical calculations and reasonably account for the observed derivative parameters: heats of decomposition, combustion, and detonation.
Compounds
#
Formula
Name
1
CO2
carbon dioxide
2
H2O
water
3
O2
oxygen
4
H2
hydrogen
5
C
graphite
6
C9H18O6
TATP
7
C6H12O4
1,2,4,5-tetroxane, 3,3,6,6-tetramethyl-
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
Normal melting temperature, K ; Crystal
Crystal
Liquid
Air at 1 atmosphere
VISOBS
1
POMD
7
Normal melting temperature, K ; Crystal
Crystal
Liquid
Air at 1 atmosphere
VISOBS
1
RXND
6
1
2
3
Specific internal energy of reaction at constant volume, J/g
Static bomb calorimetry
1
RXND
7
1
2
3
Specific internal energy of reaction at constant volume, J/g