Chemical Properties of Butanoic acid, 4,4,4-trinitro-, 2,2,2-trinitroethyl ester (CAS 866-65-9)

InChI

InChI=1S/C6H6N6O14/c13-4(1-2-5(7(14)15,8(16)17)9(18)19)26-3-6(10(20)21,11(22)23)12(24)25/h1-3H2

InChI Key

IAVWMTSJZOZYCU-UHFFFAOYSA-N

Formula

C6H6N6O14

SMILES

O=C(CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]

Molecular Weight¹

386.14

CAS

866-65-9

Other Names

• Butyric acid, 4,4,4-trinitro-, 2,2,2-trinitroethyl ester
• 4,4,4-Trinitrobutyric acid 2,2,2-trinitroethyl ester

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• 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	-2722.00	kJ/mol	NIST
ΔfH°solid	-496.20	kJ/mol	NIST
ΔfusH°	67.42	kJ/mol	Joback Calculated Property
logPoct/wat	-1.722		Crippen Calculated Property
McVol	207.360	ml/mol	McGowan Calculated Property
Tfus	[366.00; 367.00]	K
Tfus	367.00 ± 0.10	K	NIST
Tfus	366.00 ± 0.20	K	NIST

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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	[646.20; 682.39]	J/mol×K	[1317.55; 1631.23]
Cp,gas	646.20	J/mol×K	1317.55	Joback Calculated Property
Cp,gas	650.44	J/mol×K	1369.83	Joback Calculated Property
Cp,gas	655.09	J/mol×K	1422.11	Joback Calculated Property
Cp,gas	660.40	J/mol×K	1474.39	Joback Calculated Property
Cp,gas	666.57	J/mol×K	1526.67	Joback Calculated Property
Cp,gas	673.82	J/mol×K	1578.95	Joback Calculated Property
Cp,gas	682.39	J/mol×K	1631.23	Joback Calculated Property
ΔfusH	6.69	kJ/mol	366.50	NIST

Similar Compounds

Find more compounds similar to Butanoic acid, 4,4,4-trinitro-, 2,2,2-trinitroethyl ester.

Sources

• 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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