Chemical Properties of Nitroisobutanetriol trinitrate (CAS 20820-44-4)

InChI

InChI=1S/C4H6N4O11/c9-5(10)4(1-17-6(11)12,2-18-7(13)14)3-19-8(15)16/h1-3H2

InChI Key

LQVCBLBPWSZOPA-UHFFFAOYSA-N

Formula

C4H6N4O11

SMILES

O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])[N+](=O)[O-]

Molecular Weight¹

286.11

CAS

20820-44-4

Other Names

• 1,3-Propanediol, 2-nitro-2-[(nitrooxy)methyl]-, dinitrate (ester)
• 1,3-Propanediol, 2-(hydroxymethyl)-2-nitro-, trinitrate (ester)
• Nitroisobutylglycerol trinitrate
• 1,3-Propanediol, 2-nitro-2-[(nitrooxy)methyl]-, dinitrate
• 1,3-Propanediol, 2-(hydroxymethyl)-2-nitro-, trinitrate
• Nitroisobutyl glyceryl trinitrate
• Nitroisobutylglycol trinitrate
• Trimethylolnitromethane trinitrate
• 1,3-Propanediol, 2-nitro-2-[(nitrooxy)methyl]-, 1,3-dinitrate
• 2-nitro-2-[(nitrooxy)methyl]propane-1,3-diyl dinitrate

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[463.63; 475.67]	J/mol×K	[962.31; 1234.98]
Cp,gas	463.63	J/mol×K	962.31	Joback Calculated Property
Cp,gas	468.30	J/mol×K	1007.76	Joback Calculated Property
Cp,gas	471.82	J/mol×K	1053.20	Joback Calculated Property
Cp,gas	474.22	J/mol×K	1098.65	Joback Calculated Property
Cp,gas	475.50	J/mol×K	1144.09	Joback Calculated Property
Cp,gas	475.67	J/mol×K	1189.54	Joback Calculated Property
Cp,gas	474.76	J/mol×K	1234.98	Joback Calculated Property
ΔvapH	72.90	kJ/mol	333.00	NIST

Similar Compounds

Find more compounds similar to Nitroisobutanetriol trinitrate.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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