Chemical Properties of 3-Fluoro-5-trifluoromethylbenzoic acid, 2-methylbutyl ester

InChI

InChI=1S/C13H14F4O2/c1-3-8(2)7-19-12(18)9-4-10(13(15,16)17)6-11(14)5-9/h4-6,8H,3,7H2,1-2H3

InChI Key

VCUIIRBHABOYIA-UHFFFAOYSA-N

Formula

C13H14F4O2

SMILES

CCC(C)COC(=O)c1cc(F)cc(C(F)(F)F)c1

Molecular Weight¹

278.24

• 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).
• I_np : Non-polar retention indices.
• 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[478.78; 549.87]	J/mol×K	[603.18; 788.04]
Cp,gas	478.78	J/mol×K	603.18	Joback Calculated Property
Cp,gas	492.48	J/mol×K	633.99	Joback Calculated Property
Cp,gas	505.40	J/mol×K	664.80	Joback Calculated Property
Cp,gas	517.57	J/mol×K	695.61	Joback Calculated Property
Cp,gas	529.02	J/mol×K	726.42	Joback Calculated Property
Cp,gas	539.78	J/mol×K	757.23	Joback Calculated Property
Cp,gas	549.87	J/mol×K	788.04	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Fluoro-5-trifluoromethylbenzoic acid, 2-methylbutyl 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

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