Chemical Properties of 1,3-Propanediol, dinitrate (CAS 3457-90-7)

InChI

InChI=1S/C3H6N2O6/c6-4(7)10-2-1-3-11-5(8)9/h1-3H2

InChI Key

KOSAMXZBGUIISK-UHFFFAOYSA-N

Formula

C3H6N2O6

SMILES

O=[N+]([O-])OCCCO[N+](=O)[O-]

Molecular Weight¹

166.09

CAS

3457-90-7

Other Names

• Trimethylene dinitrate
• Trimethylene nitrate
• 1,3-Propylene glycol dinitrate

• Δ_cH°_liquid : Standard liquid 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_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).
• I_np : Non-polar retention indices.
• 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
ΔcH°liquid	-1743.00	kJ/mol	NIST
ΔfH°gas	-221.19	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.62	kJ/mol	Joback Calculated Property
ΔvapH°	69.38	kJ/mol	Relay (1.0) Calculated Property
IE	11.35	eV	Relay (1.0) Calculated Property
log10WS	-1.80		Relay (1.0) Calculated Property
logPoct/wat	-0.207		Crippen Calculated Property
McVol	99.710	ml/mol	McGowan Calculated Property
Inp	[1093.00; 1093.00]
Inp	1093.00		NIST
Inp	1093.00		NIST
Inp	1093.00		NIST
Tboil	464.67	K	Relay (1.0) Calculated Property
Tfus	280.56	K	Relay (1.0) Calculated Property

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	[154.27; 303.56]	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			6.21430e+01
Coefficient B			3.61120e-01
Coefficient C			-7.42000e-05
Coefficient D			-4.55000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	154.27	J/mol×K	273.00	Calculated Property
Cp,gas	178.60	J/mol×K	353.78	Calculated Property
Cp,gas	201.32	J/mol×K	434.56	Calculated Property
Cp,gas	222.31	J/mol×K	515.33	Calculated Property
Cp,gas	241.41	J/mol×K	596.11	Calculated Property
Cp,gas	258.47	J/mol×K	676.89	Calculated Property
Cp,gas	273.37	J/mol×K	757.67	Calculated Property
Cp,gas	285.94	J/mol×K	838.44	Calculated Property
Cp,gas	296.06	J/mol×K	919.22	Calculated Property
Cp,gas	303.56	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Propanediol, dinitrate.

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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