Research Article

Calculating Heat of Formation Values of Energetic Compounds: A Comparative Study

Table 4

Balanced equations used to calculate heat of formation values of compounds in the test set.

Isodesmic, isogyric, or other balanced equations

1Dinitromethane + methane 2 nitromethane
22 dinitromethane methane + tetranitromethane
3Methyl azide + trinitromethane methane + azidotrinitromethane
4N-Ethyl-N-nitroethanamine + dimethylamine N-ethyl-N-ethanamine + N-methyl-N-nitromethanamine (DMNO)
51,1-Dinitropropane + methyl azide ethane + 1-azido-1,1-dinitroethane
62 1,1,1-Trinitropropane butane + hexanitroethane
73 propylnitrate 2 propane + nitroglycerin
8RDX + 3 nitrosyl hydride 3 HNO2 + TTT (hexahydro-1,3,5-trinitroso-1,3,5-triazine)
93 1-nitropiperidine 2 cyclohexane + RDX
101-Nitrosopiperidine + TTT 2 1,4-dinitrosopiperazine
11Piperazine + 2 dimethylnitramine 2 dimethylamine + 1,4-dinitropiperazine
12Bis-2,2,2-trinitroethylamine + HNO2 H2 + N-nitro-bis-2,2,2-trinitroethylamine
13Benzene + 4-nitroaniline aniline + nitrobenzene
14Phenol + nitrobenzene benzene + 2-nitrophenol
15Phenol + nitrobenzene benzene + 3-nitrophenol
16Phenol + nitrobenzene benzene + 4-nitrophenol
17Aniline + nitrobenzene benzene + m-nitroaniline
18Aniline + nitrobenzene benzene + p-nitroaniline
19Methyl azide + benzene methane + azidobenzene
20Methyl azide + nitrobenzene methane + 1-azido-4-nitrobenzene
21N-Propylpropanamine + 4 1-nitropropane + dimethylnitramine dimethylamine + N-nitro-bis-2,2-dinitropropylamine (DNPN) + 4 propane
22Toluene + nitrobenzene benzene + PNT (1-methyl-4-nitrobenzene)
23Toluene + 2 nitrobenzene 2 benzene + 2,4-DNT (1-methyl-2,4-dinitrobenzene)
24Methyl azide + toluene methane + azidomethylbenzene
25Methyl azide + 3-ethylpentane methane + 3-azido-3-ethylpentane
26Toluene + 1,3,5-trinitrobenzene benzene + TNT (2,4,6-trinitrotoluene)
272 2-nitropropane + adamantane 2 propane + 2,2-dinitroadamantane
28Methyl azide + adamantane methane + 1-azidoadamantane
29Methyl azide + 2-phenylpropane methane + 2-azido-2-phenylpropane
30trans-Stilbene + 2 1,3,5-trinitrobenzene 2 benzene + HNS (1,1-(1,2-ethenediyl)bis[2,4,6- trinitrobenzene])
31Isopropyl nitrite + methane propane + methyl nitrite
32Propyl nitrate + methane propane + methyl nitrate
332 1-Nitropropane + methane 2 propane + dinitromethane
34Propyl nitrite + ethane propane + ethyl nitrite
35Propyl nitrate + ethane propane + ethyl nitrate
36Isopropyl nitrite propyl nitrite
372-Nitropropane + 2-methylpropane 2-methyl-2-nitropropane + propane
38Isopropyl nitrite + butane n-butyl nitrite + propane
39Isopropyl nitrite + isobutane t-butyl nitrite + propane
402 1-pyrroline + tetrahydrofuran + 2 methyl nitrate H2 + 3,4-furazandimethanol dinitrate + 2 cyclopentane
41Piperidine + dimethylnitramine 1-nitropiperidine + dimethylamine
42Phenyl radical + nitric oxide nitrosobenzene
43Toluene + 1-nitropropane propane + nitromethylbenzene
44Toluene + 1,1-dinitropropane propane + dinitromethylbenzene
452 Toluene + nitrobenzene 2 benzene + 1,3-dimethyl-2-nitrobenzene