Chemical Properties of 2-Fluoro-3-(trifluoromethyl)phenol, methyl ether

InChI

InChI=1S/C8H6F4O/c1-13-6-4-2-3-5(7(6)9)8(10,11)12/h2-4H,1H3

InChI Key

YZZDEYSCSPZMIG-UHFFFAOYSA-N

Formula

C8H6F4O

SMILES

COc1cccc(C(F)(F)F)c1F

Molecular Weight¹

194.13

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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
ΔfusH°	15.83	kJ/mol	Joback Calculated Property
ΔvapH°	48.63	kJ/mol	Relay (1.0) Calculated Property
IE	9.02	eV	Relay (1.0) Calculated Property
log10WS	-2.36		Relay (1.0) Calculated Property
logPoct/wat	2.853		Crippen Calculated Property
McVol	112.770	ml/mol	McGowan Calculated Property
Inp	[997.30; 997.30]
Inp	997.30		NIST
Inp	997.30		NIST
Tboil	432.40	K	Relay (1.0) Calculated Property
Tfus	261.08	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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	[169.78; 355.70]	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			1.57000e+01
Coefficient B			6.75720e-01
Coefficient C			-4.34920e-04
Coefficient D			9.92000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	169.78	J/mol×K	273.00	Calculated Property
Cp,gas	204.71	J/mol×K	353.78	Calculated Property
Cp,gas	235.35	J/mol×K	434.56	Calculated Property
Cp,gas	262.00	J/mol×K	515.33	Calculated Property
Cp,gas	284.97	J/mol×K	596.11	Calculated Property
Cp,gas	304.58	J/mol×K	676.89	Calculated Property
Cp,gas	321.15	J/mol×K	757.67	Calculated Property
Cp,gas	334.98	J/mol×K	838.44	Calculated Property
Cp,gas	346.39	J/mol×K	919.22	Calculated Property
Cp,gas	355.70	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Fluoro-3-(trifluoromethyl)phenol, methyl ether.

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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