Chemical Properties of Methanediamine, N,N'-dimethyl-N,N'-dinitro- (CAS 13232-00-3)

InChI

InChI=1S/C3H8N4O4/c1-4(6(8)9)3-5(2)7(10)11/h3H2,1-2H3

InChI Key

QKVCTKJCIMPZEI-UHFFFAOYSA-N

Formula

C3H8N4O4

SMILES

CN(CN(C)[N+](=O)[O-])[N+](=O)[O-]

Molecular Weight¹

164.12

CAS

13232-00-3

• 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_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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
ΔfH°gas	53.80	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	[-36.60; -29.80]	kJ/mol
ΔfH°solid	-29.80 ± 2.30	kJ/mol	NIST
ΔfH°solid	-36.60	kJ/mol	NIST
ΔfusH°	32.29	kJ/mol	Joback Calculated Property
ΔvapH°	71.36	kJ/mol	Relay (1.0) Calculated Property
IE	9.52	eV	Relay (1.0) Calculated Property
logPoct/wat	-0.809		Crippen Calculated Property
McVol	107.930	ml/mol	McGowan Calculated Property
Tboil	501.81	K	Relay (1.0) Calculated Property
Tfus	389.96	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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	[154.48; 342.62]	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			-1.02390e+01
Coefficient B			7.35360e-01
Coefficient C			-5.21400e-04
Coefficient D			1.38900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	154.48	J/mol×K	273.00	Calculated Property
Cp,gas	190.81	J/mol×K	353.78	Calculated Property
Cp,gas	222.25	J/mol×K	434.56	Calculated Property
Cp,gas	249.26	J/mol×K	515.33	Calculated Property
Cp,gas	272.26	J/mol×K	596.11	Calculated Property
Cp,gas	291.70	J/mol×K	676.89	Calculated Property
Cp,gas	308.02	J/mol×K	757.67	Calculated Property
Cp,gas	321.65	J/mol×K	838.44	Calculated Property
Cp,gas	333.04	J/mol×K	919.22	Calculated Property
Cp,gas	342.62	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Methanediamine, N,N'-dimethyl-N,N'-dinitro-.

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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