Chemical Properties of 3-Fluoro-4-trifluoromethylbenzoic acid, 3-methylbutyl ester

InChI

InChI=1S/C13H14F4O2/c1-8(2)5-6-19-12(18)9-3-4-10(11(14)7-9)13(15,16)17/h3-4,7-8H,5-6H2,1-2H3

InChI Key

MQAVINCZLSZCPQ-UHFFFAOYSA-N

Formula

C13H14F4O2

SMILES

CC(C)CCOC(=O)c1ccc(C(F)(F)F)c(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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	28.44	kJ/mol	Joback Calculated Property
log10WS	-4.74		Relay (1.0) Calculated Property
logPoct/wat	4.047		Crippen Calculated Property
McVol	184.790	ml/mol	McGowan Calculated Property
Inp	[1415.00; 1415.00]
Inp	1415.00		NIST
Inp	1415.00		NIST
Tboil	521.02	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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 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	[473.66; 546.17]	J/mol×K	[585.31; 767.79]
Cp,gas	473.66	J/mol×K	585.31	Joback Calculated Property
Cp,gas	487.68	J/mol×K	615.72	Joback Calculated Property
Cp,gas	500.90	J/mol×K	646.14	Joback Calculated Property
Cp,gas	513.32	J/mol×K	676.55	Joback Calculated Property
Cp,gas	525.00	J/mol×K	706.96	Joback Calculated Property
Cp,gas	535.93	J/mol×K	737.38	Joback Calculated Property
Cp,gas	546.17	J/mol×K	767.79	Joback Calculated Property

Similar Compounds

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

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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