Chemical Properties of 2,2,2-Trinitro-1-phenylethane (CAS 38677-56-4)

2,2,2-Trinitro-1-phenylethane

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InChI
InChI=1S/C8H7N3O6/c12-9(13)8(10(14)15,11(16)17)6-7-4-2-1-3-5-7/h1-5H,6H2
InChI Key
AJYDBHCFRVMOBB-UHFFFAOYSA-N
Formula
C8H7N3O6
SMILES
O=[N+]([O-])C(Cc1ccccc1)([N+](=O)[O-])[N+](=O)[O-]
Molecular Weight1
241.16
CAS
38677-56-4
Sources

Physical Properties

Property Value Unit Source
Δcsolid -4130.00 ± 4.00 kJ/mol NIST
Δf 238.38 kJ/mol Joback Calculated Property
Δfgas 65.70 ± 4.20 kJ/mol NIST
Δfsolid -18.00 ± 4.00 kJ/mol NIST
Δfus 37.19 kJ/mol Joback Calculated Property
Δsub 84.10 ± 0.40 kJ/mol NIST
Δvap 84.15 kJ/mol Joback Calculated Property
logPoct/wat 0.71 Crippen Calculated Property
Pc 3906.25 kPa Joback Calculated Property
Tboil 861.41 K Joback Calculated Property
Tc 1158.38 K Joback Calculated Property
Tfus 639.59 K Joback Calculated Property
Vc 0.61 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 432.32 J/mol×K 861.41 Joback Calculated Property
ΔsubH 84.10 ± 0.40 kJ/mol 300.5 NIST

Molecular Descriptors

Joback and Reid Groups
=C< (ring) 1
-CH2- 1
>C< 1
-NO2 3
=CH- (ring) 5

Similar Compounds

(2-nitroethyl)benzene. Ethane, 1,1,1-trinitro-. «alpha»-Nitroacetophenone. 3,5,7-Trioxa-1,1,1,9,9,9-hexanitrononane. Tris(2,2,2-trinitroethyl)orthoformate. Butyronitrile, 4,4,4-trinitro-. Tetrabis(2,2,2-trinitroethyl(orthocarbonate. Methane,(2-fluoro-2,2-dinitroethoxy)(2,2,2-trinitroethoxy)-. 2-Nitro-2-methyl-3-phenyl-1-propanol. 1,1,1-Trinitro-2-ethoxypropane. Fluoropentanitroethane. Butyric acid, 4,4,4-trinitro-, ethyl ester. Benzene, 1,1'-(2-nitropropylidene)bis[4-chloro-. 2-Phenylethylammonium nitrate. Isoquinoline, 1,2,3,4-tetrahydro-.

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