Significance of Theoretical Decomposition Enthalpies for Predicting Thermal Hazards

Table 2

Properties of the 22 compounds studied in sealed sample cells: name, electronegativity , chemical hardness , calculated solid-state formation enthalpy , maximal energy content , and DSC decomposition enthalpies (DSC) for the set of data measured in sealed sample cells [3]. All enthalpies are in kJ/mol. The stars indicate the five compounds included in the training set.

Name	(eV)	(eV)			Equation (2)	Equation (4)	(DSC) [3]
4-Nitroaniline ()	4.753	8.512	35	519	317	276	279
1-Methyl-3-nitrobenzene	5.417	9.152	38	521	318	294	284
2-Nitrobenzoic acid	5.917	9.500		614	375	364	297
3-Nitrobenzoic acid	5.983	9.490		604	369	363	298
4-Nitrophenol	5.372	9.003		584	357	332	300
p-Nitrobenzoic acid ()	6.067	9.140		606	370	383	304
2-Nitroaniline	4.773	8.283	41	525	320	288	307
3-Nitrobenzenamine	4.763	8.129	49	533	325	297	314
3-Nitrophenol	5.378	8.758		592	361	346	316
1-Methyl-4-nitrobenzene	5.465	9.262	36	519	317	292	318
1-Methyl-2-nitrobenzene ()	5.319	9.296	42	526	321	287	329
Nitrobenzene	5.603	9.434	77	561	342	317	339
2-Nitrophenol	5.372	8.602		583	356	347	345
1-Chloro-4-nitrobenzene	5.785	9.099	46	554	338	335	360
1,2-Dinitrobenzene	6.312	9.512	91	969	591	612	518
2,6-Dinitrotoluene ()	6.065	9.306	47	969	592	601	576
1,3-Dinitrobenzene	6.419	9.474	74	951	581	613	587
2,4-Dinitrotoluene	6.195	9.226	41	963	588	616	596
1,4-Dinitrobenzene	6.514	9.097	75	953	581	649	623
2,4-Dinitrophenol	6.096	8.796		945	577	624	662
4-Methyl-1,2-dinitrobenzene ()	6.113	9.225	50	973	594	614	666
Picric acid	6.711	8.824		1333	814	965	1174