Chemical Properties of 3-Trifluoromethylbenzoic acid, 3-methylbutyl ester

InChI

InChI=1S/C13H15F3O2/c1-9(2)6-7-18-12(17)10-4-3-5-11(8-10)13(14,15)16/h3-5,8-9H,6-7H2,1-2H3

InChI Key

MCFOSEGGCVXVNT-UHFFFAOYSA-N

Formula

C13H15F3O2

SMILES

CC(C)CCOC(=O)c1cccc(C(F)(F)F)c1

Molecular Weight¹

260.25

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• 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

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[265.71; 599.77]	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			-1.10080e+01
Coefficient B			1.21274e+00
Coefficient C			-7.77160e-04
Coefficient D			1.75200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	265.71	J/mol×K	273.00	Calculated Property
Cp,gas	328.52	J/mol×K	353.78	Calculated Property
Cp,gas	383.61	J/mol×K	434.56	Calculated Property
Cp,gas	431.55	J/mol×K	515.33	Calculated Property
Cp,gas	472.87	J/mol×K	596.11	Calculated Property
Cp,gas	508.14	J/mol×K	676.89	Calculated Property
Cp,gas	537.91	J/mol×K	757.67	Calculated Property
Cp,gas	562.74	J/mol×K	838.44	Calculated Property
Cp,gas	583.17	J/mol×K	919.22	Calculated Property
Cp,gas	599.77	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Trifluoromethylbenzoic acid, 3-methylbutyl ester.

Sources

• Cheméo Relay (1.0)
• 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.
These property values are available through the Cheméo API. A free account gives you an access key.