Chemical Properties of 1,3,5-Benzenetriamine, 2,4,6-trinitro-

InChI

InChI=1S/C6H6N6O6/c7-1-4(10(13)14)2(8)6(12(17)18)3(9)5(1)11(15)16/h7-9H2

InChI Key

JDFUJAMTCCQARF-UHFFFAOYSA-N

Formula

C6H6N6O6

SMILES

Nc1c([N+](=O)[O-])c(N)c([N+](=O)[O-])c(N)c1[N+](=O)[O-]

Molecular Weight¹

258.15

Other Names

• 1,3,5-Triamino-2,4,6-trinitrobenzene
• 2,4,6-Trinitro-1,3,5-benzenetriamine
• 2,4,6-Trinitrobenzene-1,3,5-triamine
• NSC 243156
• TATB
• s-Triaminotrinitrobenzene
• sym-Triaminotrinitrobenzene

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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

Property	Value	Unit	Source
ΔcH°solid	-3079.00 ± 2.00	kJ/mol	NIST
ΔfH°solid	[-154.00; -74.70]	kJ/mol
ΔfH°solid	-74.70 ± 3.00	kJ/mol	NIST
ΔfH°solid	-140.00 ± 5.00	kJ/mol	NIST
ΔfH°solid	-154.00	kJ/mol	NIST
ΔfusH°	53.07	kJ/mol	Joback Calculated Property
IE	8.62	eV	Relay (1.0) Calculated Property
log10WS	-4.50		Relay (1.0) Calculated Property
logPoct/wat	0.158		Crippen Calculated Property
McVol	153.840	ml/mol	McGowan Calculated Property
Tboil	604.64	K	Relay (1.0) Calculated Property
Tfus	571.31	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔsubH	[168.00; 168.20]	kJ/mol	[423.00; 426.50]
ΔsubH	168.00	kJ/mol	423.00	NIST
ΔsubH	168.20	kJ/mol	426.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[230.89; 441.75]	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			7.09700e+01
Coefficient B			6.81180e-01
Coefficient C			-3.64000e-04
Coefficient D			5.36000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	230.89	J/mol×K	273.00	Calculated Property
Cp,gas	268.77	J/mol×K	353.78	Calculated Property
Cp,gas	302.64	J/mol×K	434.56	Calculated Property
Cp,gas	332.67	J/mol×K	515.33	Calculated Property
Cp,gas	359.04	J/mol×K	596.11	Calculated Property
Cp,gas	381.90	J/mol×K	676.89	Calculated Property
Cp,gas	401.43	J/mol×K	757.67	Calculated Property
Cp,gas	417.81	J/mol×K	838.44	Calculated Property
Cp,gas	431.19	J/mol×K	919.22	Calculated Property
Cp,gas	441.75	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,3,5-Benzenetriamine, 2,4,6-trinitro-.

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.
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