Chemical Properties of Benzene, 1,1'-thiobis[2,4,6-trinitro- (CAS 2217-06-3)

Benzene, 1,1'-thiobis[2,4,6-trinitro-

InChI
InChI=1S/C12H4N6O12S/c19-13(20)5-1-7(15(23)24)11(8(2-5)16(25)26)31-12-9(17(27)28)3-6(14(21)22)4-10(12)18(29)30/h1-4H
InChI Key
XHJPTLWIOZRBQB-UHFFFAOYSA-N
Formula
C12H4N6O12S
SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])c(Sc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
Molecular Weight1
456.26
CAS
2217-06-3
Other Names
  • Bis(2,4,6-trinitrophenyl)sulfide
  • Picryl sulfide
  • 2,4,6-Trinitrophenyl sulfide
  • 2,4,6,2',4',6'-Hexanitrodiphenyl sulfide
  • Dipicryl sulfide
  • Dipicryl sulphide
  • UN 0401
  • NSC 243670
  • bis(2,4,6-trinitrophenyl) sulphide
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Physical Properties

Property Value Unit Source
ΔfH°gas 242.18 kJ/mol Relay (1.0) Calculated Property
ΔfusH° 84.88 kJ/mol Joback Calculated Property
ΔvapH° 131.02 kJ/mol Relay (1.0) Calculated Property
IE 10.41 eV Relay (1.0) Calculated Property
log10WS -5.92 Relay (1.0) Calculated Property
logPoct/wat 3.287 Crippen Calculated Property
McVol 253.290 ml/mol McGowan Calculated Property
Tboil 652.73 K Relay (1.0) Calculated Property
Tfus 456.38 K Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [344.37; 687.10] J/mol×K [273.00; 1000.00] Joback Predicted correlation Show Hide
EquationY = A + B·T + C·T² + D·T³ + E·T⁴
Y is Cp,gas in J/mol×K, T in K
Coefficient A6.25100e+01
Coefficient B1.21955e+00
Coefficient C-7.19360e-04
Coefficient D1.24400e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 344.37 J/mol×K 273.00 Calculated Property
Cp,gas 409.43 J/mol×K 353.78 Calculated Property
Cp,gas 466.84 J/mol×K 434.56 Calculated Property
Cp,gas 516.97 J/mol×K 515.33 Calculated Property
Cp,gas 560.23 J/mol×K 596.11 Calculated Property
Cp,gas 597.00 J/mol×K 676.89 Calculated Property
Cp,gas 627.67 J/mol×K 757.67 Calculated Property
Cp,gas 652.66 J/mol×K 838.44 Calculated Property
Cp,gas 672.33 J/mol×K 919.22 Calculated Property
Cp,gas 687.10 J/mol×K 1000.00 Calculated Property

Similar Compounds

Thiocyanic acid, 2,4-dinitrophenyl ester. Aniline, 4-nitro-3-phenylthio-. Benzenesulfonic acid, 2,4-dinitro-. Aniline, n-benzoyl-4-nitro-3-phenylthio-. 1,3,7,9-Tetranitrophenothiazine,5-oxide. BIS(P-NITROPHENYL) SULFIDE. Benzene, 1-nitro-4-(phenylthio)-. 4-Chloro-4'-nitrodiphenyl sulfide. N,n-dimethyl-4-nitro-3-phenylsulfonylaniline. Aniline, 4-nitro-3-phenylsulfonyl-. 4-Chloro-1-[(4-chloro-2-nitrophenyl)disulfanyl]-2-nitrobenzene. Orizalyn. Benzenemethanol, 2,4,6-trinitro-. Disulfide, bis(2-nitrophenyl). 2-methyl-3,5-dinitrobenzoic acid.

Find more compounds similar to Benzene, 1,1'-thiobis[2,4,6-trinitro-.

Sources

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