Chemical Properties of 1,4-Butanediol, dinitrate (CAS 3457-91-8)

InChI

InChI=1S/C4H8N2O6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2

InChI Key

QELUAJBXJAWSRC-UHFFFAOYSA-N

Formula

C4H8N2O6

SMILES

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

Molecular Weight¹

180.12

CAS

3457-91-8

Other Names

• 1,4-Butylene glycol dinitrate
• 4-nitrooxybutyl nitrate
• Tetramethylene dinitrate
• Tetramethylene nitrate

• 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_fH°_liquid : Liquid 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).
• 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	-2387.00	kJ/mol	NIST
ΔfH°gas	-250.81	kJ/mol	Relay (1.0) Calculated Property
ΔfH°liquid	[-331.00; -274.00]	kJ/mol
ΔfH°liquid	-274.00	kJ/mol	NIST
ΔfH°liquid	-331.00	kJ/mol	NIST
ΔfusH°	31.21	kJ/mol	Joback Calculated Property
ΔvapH°	73.73	kJ/mol	Relay (1.0) Calculated Property
IE	11.05	eV	Relay (1.0) Calculated Property
log10WS	-1.68		Aq. Solubility Prediction
logPoct/wat	0.183		Crippen Calculated Property
McVol	113.800	ml/mol	McGowan Calculated Property
Inp	[1213.00; 1213.00]
Inp	1213.00		NIST
Inp	1213.00		NIST
Tboil	481.81	K	Relay (1.0) Calculated Property
Tfus	285.00 ± 0.10	K	NIST

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	[175.49; 355.15]	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			6.12340e+01
Coefficient B			4.56120e-01
Coefficient C			-1.28600e-04
Coefficient D			-3.36000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	175.49	J/mol×K	273.00	Calculated Property
Cp,gas	205.02	J/mol×K	353.78	Calculated Property
Cp,gas	232.40	J/mol×K	434.56	Calculated Property
Cp,gas	257.54	J/mol×K	515.33	Calculated Property
Cp,gas	280.32	J/mol×K	596.11	Calculated Property
Cp,gas	300.63	J/mol×K	676.89	Calculated Property
Cp,gas	318.38	J/mol×K	757.67	Calculated Property
Cp,gas	333.46	J/mol×K	838.44	Calculated Property
Cp,gas	345.75	J/mol×K	919.22	Calculated Property
Cp,gas	355.15	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,4-Butanediol, 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
• Joback Method
• Aqueous Solubility Prediction 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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