Table 1: Comparison of the strainless gas-phase heat of formation, destabilization energy, and gas-phase heat of formation of CL-20, ONC, and other relevant compounds of interest.
Compound
Strainless heat of formation (kJ/mol)
Heat of formation (kJ/mol)
Destabilization energy or CRSE (kJ/mol)
Destabilization energy per C + N present in the ring or the cage (kJ/mol)
55.8
117.7
39.2
Cyclopropane
−61.9
(39.3)
(101.2)
(33.7)
(53.3)
(115.2)
(38.4)
Cyclobutane
−82.5
29.7
112.2
28.1
(27.7)
(110.2)
(27.6)
HAIW I
325.3
306.6
−18.7
−1.6
HAIW II
325.3
301.7
−23.6
−2.0
HAIW III
325.3
323.1
−2.2
−0.2
HAIW IV
325.3
290.5
−34.8
−2.9
Isowurtzitane
−171.5
−63.5
108.0
9.0
CL-20 (HNIW I)
240.0
558.8
318.8
26.6
CL-20 (HNIW II)
240.0
554.4
314.4
26.2
CL-20 (HNIW III)
240.0
571.6
331.6
27.6
CL-20 (HNIW IV)
240.0
548.0
308.0
25.7
Cubane
−63.6
622.2
685.8
85.7
(622.2)
685.8
85.7
Octanitrocubane
−405.0
687.5
1,092.5
136.6
(726)
(1,131)
(141)
The values in parentheses for octanitrocubane are the heat of formation value calculated by Zhang and Xiao [8] and values calculated using this heat of formation. Other values in parentheses are those reported in, or calculated using, those referenced in the NIST Chemistry WebBook (http://webbook.nist.gov/chemistry/) or in the CRC’s Standard Thermodynamic Properties of Chemical Substances. HAIW refers to 2,4,6,8,10,12-hexaazaisowurtzitane.