Chemical Properties of Benzenamine, 2,4,6-trinitro- (CAS 489-98-5)

InChI

InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2

InChI Key

IAHOUQOWMXVMEH-UHFFFAOYSA-N

Formula

C6H4N4O6

SMILES

Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]

Molecular Weight¹

228.12

CAS

489-98-5

Other Names

• Aniline, 2,4,6-trinitro-
• Picramide
• 2,4,6-Trinitroaniline

• 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_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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).
• I_np : Non-polar retention indices.
• 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	[-2860.10; -2816.87]	kJ/mol
ΔcH°solid	-2860.10	kJ/mol	NIST
ΔcH°solid	-2816.87	kJ/mol	NIST
ΔfH°gas	109.93	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	[-115.90; -72.80]	kJ/mol
ΔfH°solid	-72.80	kJ/mol	NIST
ΔfH°solid	-115.90	kJ/mol	NIST
ΔfusH°	43.45	kJ/mol	Joback Calculated Property
ΔsubH°	125.30 ± 0.80	kJ/mol	NIST
ΔvapH°	88.89	kJ/mol	Relay (1.0) Calculated Property
IE	9.35	eV	Relay (1.0) Calculated Property
log10WS	-3.18		Relay (1.0) Calculated Property
logPoct/wat	0.993		Crippen Calculated Property
McVol	133.880	ml/mol	McGowan Calculated Property
Inp	337.56		NIST
Tboil	573.47	K	Relay (1.0) Calculated Property
Tfus	471.33	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.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[185.05; 375.89]	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			2.93900e+01
Coefficient B			6.76380e-01
Coefficient C			-4.11280e-04
Coefficient D			8.14000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	185.05	J/mol×K	273.00	Calculated Property
Cp,gas	220.81	J/mol×K	353.78	Calculated Property
Cp,gas	252.33	J/mol×K	434.56	Calculated Property
Cp,gas	279.87	J/mol×K	515.33	Calculated Property
Cp,gas	303.68	J/mol×K	596.11	Calculated Property
Cp,gas	324.03	J/mol×K	676.89	Calculated Property
Cp,gas	341.17	J/mol×K	757.67	Calculated Property
Cp,gas	355.35	J/mol×K	838.44	Calculated Property
Cp,gas	366.84	J/mol×K	919.22	Calculated Property
Cp,gas	375.89	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzenamine, 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.
These property values are available through the Cheméo API. A free account gives you an access key.