Chemical Properties of p-Benzoquinone, 2,3,5,6-tetrafluoro- (CAS 527-21-9)

InChI

InChI=1S/C6F4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11

InChI Key

JKLYZOGJWVAIQS-UHFFFAOYSA-N

Formula

C6F4O2

SMILES

O=C1C(F)=C(F)C(=O)C(F)=C1F

Molecular Weight¹

180.06

CAS

527-21-9

Other Names

• 2,3,5,6-Tetrafluoro-1,4-benzoquinone
• 2,3,5,6-Tetrafluoro-p-benzoquinone
• 2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetrafluoro-
• Fluoranil
• Fluoroanil
• NSC 264881
• Perfluoro-p-benzoquinone
• Tetrafluoro-1,4-benzoquinone
• Tetrafluoro-p-benzoquinone
• Tetrafluoro-p-quinone
• Tetrafluorobenzoquinone
• Tetrafluoroquinone
• p-Benzoquinone, tetrafluoro-
• p-Fluoranil

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• EA : Electron affinity (eV).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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
EA	[2.27; 2.92]	eV
EA	2.70 ± 0.10	eV	NIST
EA	2.45 ± 0.05	eV	NIST
EA	2.92 ± 0.20	eV	NIST
EA	2.27	eV	NIST
ΔfusH°	14.29	kJ/mol	Joback Calculated Property
IE	[10.70; 10.96]	eV
IE	10.70	eV	NIST
IE	10.96 ± 0.05	eV	NIST
logPoct/wat	1.439		Crippen Calculated Property
McVol	86.160	ml/mol	McGowan Calculated Property
Tfus	454.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

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, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[135.17; 259.07]	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			9.58700e+01
Coefficient B			8.30000e-02
Coefficient C			2.77000e-04
Coefficient D			-1.96800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	135.17	J/mol×K	273.00	Calculated Property
Cp,gas	151.19	J/mol×K	353.78	Calculated Property
Cp,gas	168.10	J/mol×K	434.56	Calculated Property
Cp,gas	185.27	J/mol×K	515.33	Calculated Property
Cp,gas	202.09	J/mol×K	596.11	Calculated Property
Cp,gas	217.93	J/mol×K	676.89	Calculated Property
Cp,gas	232.17	J/mol×K	757.67	Calculated Property
Cp,gas	244.19	J/mol×K	838.44	Calculated Property
Cp,gas	253.36	J/mol×K	919.22	Calculated Property
Cp,gas	259.07	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to p-Benzoquinone, 2,3,5,6-tetrafluoro-.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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