Chemical Properties of 2,2',4,4',6,6'-Hexanitrobiphenyl

InChI

InChI=1S/C12H4N6O12/c19-13(20)5-1-7(15(23)24)11(8(2-5)16(25)26)12-9(17(27)28)3-6(14(21)22)4-10(12)18(29)30/h1-4H

InChI Key

PJTZYMXZEQWUHG-UHFFFAOYSA-N

Formula

C12H4N6O12

SMILES

O=[N+]([O-])c1cc([N+](=O)[O-])c(-c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1

Molecular Weight¹

424.19

Other Names

• 2,2',4,4',6,6'-hexanitrodiphenyl
• HNBP
• HNBP(2,2',4,4',6,6'-hexanitrobiphenyl)

• 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	[323.86; 660.51]	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			4.29100e+01
Coefficient B			1.22516e+00
Coefficient C			-7.59560e-04
Coefficient D			1.52000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	323.86	J/mol×K	273.00	Calculated Property
Cp,gas	388.01	J/mol×K	353.78	Calculated Property
Cp,gas	444.35	J/mol×K	434.56	Calculated Property
Cp,gas	493.36	J/mol×K	515.33	Calculated Property
Cp,gas	535.53	J/mol×K	596.11	Calculated Property
Cp,gas	571.33	J/mol×K	676.89	Calculated Property
Cp,gas	601.25	J/mol×K	757.67	Calculated Property
Cp,gas	625.77	J/mol×K	838.44	Calculated Property
Cp,gas	645.36	J/mol×K	919.22	Calculated Property
Cp,gas	660.51	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2,2',4,4',6,6'-Hexanitrobiphenyl.

Mixtures

• Benzene + 2,2',4,4',6,6'-Hexanitrobiphenyl
• Toluene + 2,2',4,4',6,6'-Hexanitrobiphenyl
• p-Xylene + 2,2',4,4',6,6'-Hexanitrobiphenyl
• Anisole + 2,2',4,4',6,6'-Hexanitrobiphenyl
• Benzene, chloro- + 2,2',4,4',6,6'-Hexanitrobiphenyl

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
• Determination and correlation of solubility of 2,2',4,4',6,6 '-hexanitro-1,1'-biphenyl and 2,2',2" ,4,4',4" ,6,6',6" -Nonanitro-1,1 ':3',1"-terphenyl in six pure solvents
• Joback Method
• McGowan Method
• NIST Webbook

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