Chemical Properties of 2,4,6-Trinitro-N-(methylnitro)-m-toluidine (CAS 43072-20-4)

InChI

InChI=1S/C8H7N5O8/c1-4-5(10(14)15)3-6(11(16)17)8(7(4)12(18)19)9(2)13(20)21/h3H,1-2H3

InChI Key

OUUSHEOSJOFZTA-UHFFFAOYSA-N

Formula

C8H7N5O8

SMILES

Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N(C)[N+](=O)[O-])c1[N+](=O)[O-]

Molecular Weight¹

301.17

CAS

43072-20-4

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase 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_fusH : Enthalpy of fusion 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).
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×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	-4160.00 ± 3.00	kJ/mol	NIST
ΔfH°gas	122.61	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	10.00 ± 3.00	kJ/mol	NIST
ΔfusH°	57.43	kJ/mol	Joback Calculated Property
ΔvapH°	96.28	kJ/mol	Relay (1.0) Calculated Property
IE	10.07	eV	Relay (1.0) Calculated Property
log10WS	-3.71		Relay (1.0) Calculated Property
logPoct/wat	1.348		Crippen Calculated Property
McVol	179.480	ml/mol	McGowan Calculated Property
Tfus	[375.60; 375.60]	K
Tfus	375.60 ± 0.20	K	NIST
Tfus	375.60 ± 0.20	K	NIST

Cheméo can also estimate Normal Boiling Point Temperature, 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

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[530.99; 553.50]	J/mol×K	[1049.04; 1339.16]
Cp,gas	530.99	J/mol×K	1049.04	Joback Calculated Property
Cp,gas	536.61	J/mol×K	1097.39	Joback Calculated Property
Cp,gas	541.37	J/mol×K	1145.75	Joback Calculated Property
Cp,gas	545.35	J/mol×K	1194.10	Joback Calculated Property
Cp,gas	548.64	J/mol×K	1242.46	Joback Calculated Property
Cp,gas	551.33	J/mol×K	1290.81	Joback Calculated Property
Cp,gas	553.50	J/mol×K	1339.16	Joback Calculated Property
Cp,solid	326.40	J/mol×K	298.00	NIST
ΔfusH	[19.33; 19.33]	kJ/mol	[375.60; 375.60]
ΔfusH	19.33	kJ/mol	375.60	NIST
ΔfusH	19.33	kJ/mol	375.60	NIST
ΔfusH	19.33	kJ/mol	375.60	NIST
ΔfusH	19.33	kJ/mol	375.60	NIST
ΔfusS	[51.50; 51.50]	J/mol×K	[375.60; 375.60]
ΔfusS	51.50	J/mol×K	375.60	NIST
ΔfusS	51.50	J/mol×K	375.60	NIST

Similar Compounds

Find more compounds similar to 2,4,6-Trinitro-N-(methylnitro)-m-toluidine.

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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