Chemical Properties of 1,2,4-Butanetriol, trinitrate (CAS 6659-60-5)

InChI

InChI=1S/C4H7N3O9/c8-5(9)14-2-1-4(16-7(12)13)3-15-6(10)11/h4H,1-3H2

InChI Key

RDLIBIDNLZPAQD-UHFFFAOYSA-N

Formula

C4H7N3O9

SMILES

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

Molecular Weight¹

241.11

CAS

6659-60-5

Other Names

• Butane-1,2,4-triyl nitrate
• butane-1,2,4-triyl trinitrate

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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°_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).
• 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	[-2311.00; -2177.00]	kJ/mol
ΔcH°liquid	-2311.00	kJ/mol	NIST
ΔcH°liquid	-2177.00	kJ/mol	NIST
ΔcH°solid	-2175.70	kJ/mol	NIST
ΔfH°gas	-300.06	kJ/mol	Relay (1.0) Calculated Property
ΔfH°liquid	-414.00	kJ/mol	NIST
ΔfusH°	40.24	kJ/mol	Joback Calculated Property
ΔvapH°	92.15	kJ/mol	Relay (1.0) Calculated Property
IE	11.40	eV	Relay (1.0) Calculated Property
log10WS	-2.40		Relay (1.0) Calculated Property
logPoct/wat	-0.630		Crippen Calculated Property
McVol	137.090	ml/mol	McGowan Calculated Property
Inp	[1532.00; 1532.00]
Inp	1532.00		NIST
Inp	1532.00		NIST
Tboil	494.41	K	Relay (1.0) Calculated Property
Tfus	269.88	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[217.75; 420.42]	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			9.05430e+01
Coefficient B			4.98180e-01
Coefficient C			-9.92000e-05
Coefficient D			-6.91000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	217.75	J/mol×K	273.00	Calculated Property
Cp,gas	251.31	J/mol×K	353.78	Calculated Property
Cp,gas	282.63	J/mol×K	434.56	Calculated Property
Cp,gas	311.47	J/mol×K	515.33	Calculated Property
Cp,gas	337.63	J/mol×K	596.11	Calculated Property
Cp,gas	360.87	J/mol×K	676.89	Calculated Property
Cp,gas	381.00	J/mol×K	757.67	Calculated Property
Cp,gas	397.77	J/mol×K	838.44	Calculated Property
Cp,gas	410.99	J/mol×K	919.22	Calculated Property
Cp,gas	420.42	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,2,4-Butanetriol, trinitrate.

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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