Significance of Theoretical Decomposition Enthalpies for Predicting Thermal Hazards

Table 3

The same data as in Table 2 for the 42 nonortho compounds studied in pin-hole sample cells.

Name	(eV)	(eV)			Equation (2)	Equation (4)	(DSC) [4]
1-Methyl-3-nitrobenzene	5.417	9.152	38	521	318	294	130
2-Amino-4-nitrophenol	4.680	7.908		588	359	331	130
2-Amino-5-nitrophenol	4.820	8.121		582	355	329	153
Nitrobenzene	5.603	9.434	77	561	342	317	161
1-Methyl-4-nitrobenzene	5.465	9.262	36	519	317	292	213
4-Nitrophenol	5.372	9.003		584	357	332	232
1-Methoxy-3-nitrobenzene	5.270	8.692		645	394	372	243
1-Methoxy-4-nitrobenzene	5.261	8.939		638	389	357	248
3-Nitrobenzoic acid methyl ester	5.920	9.467		678	414	403	256
2,6-Dichloro-4-nitrobenzenamine	5.178	8.332		499	305	295	264
4-Nitrobenzene acetic acid	5.679	9.367		620	379	358	265
1-Ethoxy-4-nitrobenzene	5.213	8.913		614	375	342	270
1-(3-Nitrophenyl)-ethanone	5.873	9.462		629	384	372	276
4-Nitrophenylhydrazine	4.868	8.426		647	395	356	277
3-Nitrophenol	5.378	8.758		592	361	346	283
p-Nitrobenzoic acid	6.067	9.140		606	370	383	284
3-Nitrobenzoic acid	5.983	9.490		604	369	363	289
1-(4-Nitrophenyl)-ethanone	5.954	9.159		633	386	392	291
4-Nitrobenzyl alcohol	5.649	9.319		600	367	346	292
4-Nitrobenzoic acid methyl ester	6.007	9.149		680	415	425	302
2-Methyl-4-nitroaniline	4.687	8.421		484	296	257	306
3-Nitrobenzamide	5.924	9.492		611	373	363	311
4-Nitrobenzamide	5.903	9.355		608	371	365	319
3-Nitrobenzyl alcohol	5.395	9.169		614	375	344	325
1-Chloromethyl-4-nitrobenzene	5.261	8.940		638	389	357	337
4-Nitroaniline	4.753	8.512	35	519	317	276	347
3-Nitrobenzenamine	4.763	8.129	49	533	325	297	350
3-Nitrobenzene acetic acid	5.604	9.352		621	379	354	358
4-Nitrobenzoic acid hydrazide	5.911	9.088		727	444	450	362
N-(3-Nitrophenyl)-Acetamide	5.099	8.449		597	364	343	369
3-Nitrobenzaldehyde	5.915	9.467		650	397	387	373
2-Methoxy-5-nitrobenzenamine	4.597	7.898		620	378	343	375
N-(4-Nitrophenyl)-acetamide	5.130	8.596		590	360	335	387
4-Nitrobenzoyl chloride	6.383	9.040		598	365	402	408
3-(3-Nitrophenyl)-2-propenoic acid	5.627	8.753		706	431	432	414
4-Nitrobenzaldehyde	5.998	9.143		654	399	408	421
3-Nitrobenzhydrazide	5.854	9.303		724	442	434	430
3-(4-Nitrophenyl)-2-propenoic acid	5.808	8.601		707	432	455	506
3,5-Dinitrobenzonitrile	6.777	9.375		1080	659	743	654
3,5-Dinitrobenzoic acid	6.707	9.605		979	597	651	674
1-(Chloromethyl)-3,5-dinitrobenzene	6.452	9.250	11	935	571	621	711
3,5-Dinitrobenzamide	6.561	9.429		979	598	648	736