Chemical Properties of 3-Fluoro-4-trifluoromethylbenzoic acid, 2-propylphenyl ester

InChI

InChI=1S/C17H14F4O2/c1-2-5-11-6-3-4-7-15(11)23-16(22)12-8-9-13(14(18)10-12)17(19,20)21/h3-4,6-10H,2,5H2,1H3

InChI Key

VMRCDXTZDZZKLQ-UHFFFAOYSA-N

Formula

C17H14F4O2

SMILES

CCCc1ccccc1OC(=O)c1ccc(C(F)(F)F)c(F)c1

Molecular Weight¹

326.29

• 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[306.93; 688.06]	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			-1.21780e+01
Coefficient B			1.40072e+00
Coefficient C			-9.05080e-04
Coefficient D			2.04600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	306.93	J/mol×K	273.00	Calculated Property
Cp,gas	379.15	J/mol×K	353.78	Calculated Property
Cp,gas	442.39	J/mol×K	434.56	Calculated Property
Cp,gas	497.30	J/mol×K	515.33	Calculated Property
Cp,gas	544.53	J/mol×K	596.11	Calculated Property
Cp,gas	584.72	J/mol×K	676.89	Calculated Property
Cp,gas	618.52	J/mol×K	757.67	Calculated Property
Cp,gas	646.58	J/mol×K	838.44	Calculated Property
Cp,gas	669.55	J/mol×K	919.22	Calculated Property
Cp,gas	688.06	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Fluoro-4-trifluoromethylbenzoic acid, 2-propylphenyl 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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