Chemical Properties of 2,4,6-Trinitrophenoxyethyl nitrate

InChI

InChI=1S/C8H6N4O10/c13-7(3-22-12(20)21)8-5(10(16)17)1-4(9(14)15)2-6(8)11(18)19/h1-2,7,13H,3H2

InChI Key

FZGJOYSOYXPXNM-UHFFFAOYSA-N

Formula

C8H6N4O10

SMILES

O=[N+]([O-])OCC(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]

Molecular Weight¹

318.15

• 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).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	[-3718.10; -3718.00]	kJ/mol
ΔcH°solid	-3718.10	kJ/mol	NIST
ΔcH°solid	-3718.00 ± 3.70	kJ/mol	NIST
ΔfH°gas	-211.38	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	[-287.70; -287.50]	kJ/mol
ΔfH°solid	-287.70	kJ/mol	NIST
ΔfH°solid	-287.50 ± 3.70	kJ/mol	NIST
ΔfusH°	56.55	kJ/mol	Joback Calculated Property
ΔvapH°	115.23	kJ/mol	Relay (1.0) Calculated Property
IE	11.23	eV	Relay (1.0) Calculated Property
log10WS	-2.65		Relay (1.0) Calculated Property
logPoct/wat	0.653		Crippen Calculated Property
McVol	181.240	ml/mol	McGowan Calculated Property
Tfus	387.55	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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	[538.82; 543.77]	J/mol×K	[1145.58; 1422.79]
Cp,gas	540.51	J/mol×K	1145.58	Joback Calculated Property
Cp,gas	542.58	J/mol×K	1191.78	Joback Calculated Property
Cp,gas	543.65	J/mol×K	1237.98	Joback Calculated Property
Cp,gas	543.77	J/mol×K	1284.19	Joback Calculated Property
Cp,gas	542.98	J/mol×K	1330.39	Joback Calculated Property
Cp,gas	541.31	J/mol×K	1376.59	Joback Calculated Property
Cp,gas	538.82	J/mol×K	1422.79	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,4,6-Trinitrophenoxyethyl nitrate.

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.
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