Chemical Properties of Phenetole: beta-bromo-2,3,4,5,6-pentafluoro- (CAS 6669-01-8)

InChI

InChI=1S/C8H4BrF5O/c9-1-2-15-8-6(13)4(11)3(10)5(12)7(8)14/h1-2H2

InChI Key

DZKOVQHPLXTXML-UHFFFAOYSA-N

Formula

C8H4BrF5O

SMILES

Fc1c(F)c(F)c(OCCBr)c(F)c1F

Molecular Weight¹

291.01

CAS

6669-01-8

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[201.07; 361.25]	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			9.73520e+01
Coefficient B			4.21400e-01
Coefficient C			-1.49800e-04
Coefficient D			-7.70000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	201.07	J/mol×K	273.00	Calculated Property
Cp,gas	227.34	J/mol×K	353.78	Calculated Property
Cp,gas	251.55	J/mol×K	434.56	Calculated Property
Cp,gas	273.68	J/mol×K	515.33	Calculated Property
Cp,gas	293.69	J/mol×K	596.11	Calculated Property
Cp,gas	311.57	J/mol×K	676.89	Calculated Property
Cp,gas	327.29	J/mol×K	757.67	Calculated Property
Cp,gas	340.83	J/mol×K	838.44	Calculated Property
Cp,gas	352.16	J/mol×K	919.22	Calculated Property
Cp,gas	361.25	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Phenetole: beta-bromo-2,3,4,5,6-pentafluoro-.

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

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