Chemical Properties of 2,2',4,4',6,6'-Hexanitrodibenzyl (CAS 5180-53-0)

2,2',4,4',6,6'-Hexanitrodibenzyl

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InChI
InChI=1S/C14H8N6O12/c21-15(22)7-3-11(17(25)26)9(12(4-7)18(27)28)1-2-10-13(19(29)30)5-8(16(23)24)6-14(10)20(31)32/h3-6H,1-2H2
InChI Key
VCAOQUOHRYQAPU-UHFFFAOYSA-N
Formula
C14H8N6O12
SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])c(CCc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
Molecular Weight1
452.25
CAS
5180-53-0
Other Names
  • 2,2',4,4',6,6'-Hexanitrodibenzyl
  • Benzene, 1,1'-(1,2-ethanediyl)bis[2,4,6-trinitro-
  • Bibenzyl, 2,2',4,4',6,6'-hexanitro-
Sources

Physical Properties

Property Value Unit Source
Δcsolid -6623.00 ± 3.00 kJ/mol NIST
Δf 447.34 kJ/mol Joback Calculated Property
Δfgas 7.39 kJ/mol Joback Calculated Property
Δfsolid -30.00 ± 3.00 kJ/mol NIST
Δfus 85.93 kJ/mol Joback Calculated Property
Δvap 154.83 kJ/mol Joback Calculated Property
logPoct/wat 2.921 Crippen Calculated Property
Pc 2718.33 kPa Joback Calculated Property
Tboil 1514.00 K Joback Calculated Property
Tc 1856.39 K Joback Calculated Property
Tfus 1237.16 K Joback Calculated Property
Vc 1.095 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 803.29 J/mol×K 1514.0 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
=C< (ring) 8
-CH2- 2
-NO2 6
=CH- (ring) 4

Similar Compounds

2,4,6-Trinitro-1,3-dimethyl-5-t-butylbenzene. Trinitrotoluene. 1,6-Di-(2,4-dinitro-phenyl)-hexane. Benzenamine, 2-methyl-3,5-dinitro-. 2,4-Dinitrophenylacetic acid. 2,4-Dinitro-1,3-dimethyl-benzene. Dinitromesitylene. P-toluidine, 3,5-dinitro-. Benzene, 1-methyl-2,4-dinitro-. 2,4,6-Trinitrophenoxyethyl nitrate. Dibenzyl, 4,4'-difluoro-2,2'-dinitro-. 4,6-Dinitro-1,3-dimethyl-benzene. Benzene, 2-methyl-1,3-dinitro-. 3-Nitroacenaphthene. 5-Tert-butyl-4,6-dinitro-1,2,3-trimethylbenzene.

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