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. Author manuscript; available in PMC: 2020 Aug 14.
Published in final edited form as: J Am Chem Soc. 2019 Aug 5;141(32):12531–12535. doi: 10.1021/jacs.9b06961

Table 1.

Physical properties, sensitivities and theoretical performance of isomers 2–7, TNT and TMETN.

[Blue] = Desirable Melt Castable Properties [Purple] = Desirable Propellant Properties [Red] = Undesirable Properties

Data category TNT TMETN 2 3 4 5 6 7
Tm [°C][a] 80.4 −3 106.0 47.5 <−40 100.8 85.9 146.9
Tdec [°C][b] 295.0 182.0 198.5 199.7 186.8 194.3 192.8 196.2
ΩCO2 [%][c] −74 −34.5 −44.9 −44.9 −44.9 −44.9 −44.9 −44.9
ΩCO [%][d] −24.7 −3.1 −9.0 −9.0 −9.0 −9.0 −9.0 −9.0
ρ [gcm−3][e] 1.65 1.47 1.64 1.605 1.543 1.66 1.683 1.651
Pcj [GPa][f] 19.3 23.7 24.5 22.9 24.5 24.5 24.6 24.4
Vdet [ms−1][g] 6950 7050 7438 7544 7577 7504 7604 7472
Isp [s][h] - 247.0 240.5 238.7 240.4 242.5 243.6 240.6
ΔfH° [kJ mol–1][i] −59.3 −425.0 −510.1 −535.9 −512.0 −480.8 −465.5 −509.2
IS[j] [J] 15 0.2028 6.2 6.2 9.0 6.2 4.7 6.2
FS[k] [N] 240 - 240 240 >360 240 >360 >360
ESD[l] [J] 0.25 - 0.125 0.125 0.125 0.125 >0.25 >0.25
[a]

Tm = onset temperature of melting;

[b]

Tdec = onset temperature of decomposition;

[c]

ΩCO2 = CO2 oxygen balance;

[d]

ΩCO = CO oxygen balance;

[e]

ρ = derived density from X-ray data;

[f]

Pcj = detonation pressure;

[g]

Vdet = detonation velocity;

[h]

Isp = specific impulse;

[i]

ΔfH° = molar enthalpy of formation;

[j]

IS = impact sensitivity;

[k]

FS = friction sensitivity;

[l]

ESD = electrostatic discharge sensitivity