Predicting Heats of Explosion of Nitroaromatic Compounds through NBO Charges and N NMR Chemical Shifts of Nitro Groups
Table 4
Comparison of calculated heats of explosion, for nitroaromatic compounds, according to (1), HER–H [15], HEMHK1 [18], and HE MHK2 [17] method with experimental values [2].
Code designation
Experimental HE (H2O liq.) (MJ kg−1
)
HER–H (H2O liq.) (MJ kg
−1
)
HEMHK2 (MJ kg
−1 )
HEMHK1 (MJ kg
−1
)
Calculated HE (MJ kg
−1 )
(K-J, t)a
(K-J, e)b
(K-Jmod., e)c
Tetryl
4.773
5.318
6.234
4.740
4.118
4.205
4.643
TeNA
4.378
5.485
6.138
4.912
4.245
4.594
4.336
TNB
3.964
5.067
5.845
4.711
3.617
4.109
4.061
24DNT
3.192
3.795
5.322
3.740
3.225
2.959
3.043
26DNT
3.325
3.908
5.435
3.845
3.225
2.959
2.802
TNT
3.766
4.694
5.795
4.259
3.546
3.725
3.665
TNA
3.589
4.656
5.565
4.368
3.822
4.004
3.318
PiAc
3.437
4.853
5.602
4.305
3.751
3.321
3.524
mDNB
2.666
4.289
5.443
3.870
3.228
3.388
2.632
HNS
4.088
5.017
5.749
4.284
4.027
3.934
4.065
RMSEP
1.046
2.023
0.671
0.332
0.362
0.204
aHeat of detonation calculated using Kamlet-Jacobs method. The t denotes that the values used for the heats of formation for the products are predicted. bThe e denotes that the values used for the heats of formation for the products are the experimental values.
cModified Kamlet and Jacobs method.
