Research Article
Predicting Heats of Explosion of Nitroaromatic Compounds through NBO Charges and N NMR Chemical Shifts of Nitro Groups
Table 5
Comparison of calculated heats of explosion for nitrate esters according to HE
I–H [
10] and HE
MHK2 method [
17] with experimental values [
2].
| | Chemical name | Experimental HE (H2O liq.) (MJ kg
−1
) | HEMHK2 (MJ kg
−1
) | HEI–H (MJ kg
−1
)
|
| | Erythritol tetranitrate | 6.356 | 6.555 | 6.362 | | Glycerol trinitrate | 6.671 | 6.520 | 6.847 | | n-propyl nitrate | 3.272 | 2.963 | 3.377 | | Isopropyl nitrate | 3.126 | 2.963 | 3.106 | | Diethylene glycol dinitrate | 4.566 | 4.624 | 4.389 | | Dioxiethylnitramine dinitrate | 5.458 | 5.019 | 5.307 | | Dipentaerythritol hexanitrate | 5.143 | 4.995 | 5.523 | | Butanetriol trinitrate | 6.022 | 5.464 | 5.824 | | Metriol trinitrate | 4.945 | 4.774 | 5.202 | | Pentaerythritol tetranitrate | 6.322 | 5.717 | 6.316 | | | RMSEP | 0.333 | 0.186 |
|
|
