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

• 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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[243.77; 467.58]	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			7.32430e+01
Coefficient B			7.17440e-01
Coefficient C			-3.46200e-04
Coefficient D			2.31000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	243.77	J/mol×K	273.00	Calculated Property
Cp,gas	284.75	J/mol×K	353.78	Calculated Property
Cp,gas	321.53	J/mol×K	434.56	Calculated Property
Cp,gas	354.19	J/mol×K	515.33	Calculated Property
Cp,gas	382.79	J/mol×K	596.11	Calculated Property
Cp,gas	407.41	J/mol×K	676.89	Calculated Property
Cp,gas	428.13	J/mol×K	757.67	Calculated Property
Cp,gas	445.02	J/mol×K	838.44	Calculated Property
Cp,gas	458.14	J/mol×K	919.22	Calculated Property
Cp,gas	467.58	J/mol×K	1000.00	Calculated Property

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

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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