Chemical Properties of 1,3-Propanediol, 2-nitro-2-[(nitrooxy)methyl]-, dinitrate (ester)

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

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_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).
• 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

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

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 1,3-Propanediol, 2-nitro-2-[(nitrooxy)methyl]-, dinitrate (ester).

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

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