Chemical Properties of HEXANITROBIBENZYL

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

Other Names

• 2,2',4,4',6,6'-Hexanitrodibenzyl
• Bibenzyl, 2,2',4,4',6,6'-hexanitro-
• Benzene, 1,1'-(1,2-ethanediyl)bis[2,4,6-trinitro-

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

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	[366.29; 763.69]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			4.10920e+01
Coefficient B			1.41516e+00
Coefficient C			-8.68360e-04
Coefficient D			1.75800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	366.29	J/mol×K	273.00	Calculated Property
Cp,gas	440.85	J/mol×K	353.78	Calculated Property
Cp,gas	506.50	J/mol×K	434.56	Calculated Property
Cp,gas	563.82	J/mol×K	515.33	Calculated Property
Cp,gas	613.35	J/mol×K	596.11	Calculated Property
Cp,gas	655.66	J/mol×K	676.89	Calculated Property
Cp,gas	691.29	J/mol×K	757.67	Calculated Property
Cp,gas	720.80	J/mol×K	838.44	Calculated Property
Cp,gas	744.75	J/mol×K	919.22	Calculated Property
Cp,gas	763.69	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to HEXANITROBIBENZYL.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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