Chemical Properties of 6-Fluoro-3-trifluoromethylbenzoic acid, 3-fluorophenyl ester

InChI

InChI=1S/C14H7F5O2/c15-9-2-1-3-10(7-9)21-13(20)11-6-8(14(17,18)19)4-5-12(11)16/h1-7H

InChI Key

FBUXMQXMFIVGEF-UHFFFAOYSA-N

Formula

C14H7F5O2

SMILES

O=C(Oc1cccc(F)c1)c1cc(C(F)(F)F)ccc1F

Molecular Weight¹

302.20

Other Names

• 6-Fluoro-3-trifluorobenzoic acid, 3-fluorophenyl ester

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1167.47	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.29	kJ/mol	Joback Calculated Property
ΔvapH°	78.19	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	4.203		Crippen Calculated Property
McVol	176.890	ml/mol	McGowan Calculated Property
Inp	[1596.00; 1596.00]
Inp	1596.00		NIST
Inp	1596.00		NIST
Tboil	556.73	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, 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	[453.23; 513.05]	J/mol×K	[639.56; 844.18]
Cp,gas	453.23	J/mol×K	639.56	Joback Calculated Property
Cp,gas	465.42	J/mol×K	673.66	Joback Calculated Property
Cp,gas	476.67	J/mol×K	707.77	Joback Calculated Property
Cp,gas	487.01	J/mol×K	741.87	Joback Calculated Property
Cp,gas	496.50	J/mol×K	775.97	Joback Calculated Property
Cp,gas	505.16	J/mol×K	810.08	Joback Calculated Property
Cp,gas	513.05	J/mol×K	844.18	Joback Calculated Property

Similar Compounds

Find more compounds similar to 6-Fluoro-3-trifluoromethylbenzoic acid, 3-fluorophenyl ester.

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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