Chemical Properties of 2-Fluoro-3-trifluoromethylbenzoic acid, neopentyl ester

InChI

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

InChI Key

IZIXPXFSMDMXQW-UHFFFAOYSA-N

Formula

C13H14F4O2

SMILES

CC(C)(C)COC(=O)c1cccc(C(F)(F)F)c1F

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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	24.55	kJ/mol	Joback Calculated Property
log10WS	-4.78		Relay (1.0) Calculated Property
logPoct/wat	4.047		Crippen Calculated Property
McVol	184.790	ml/mol	McGowan Calculated Property
Inp	[1362.00; 1362.00]
Inp	1362.00		NIST
Inp	1362.00		NIST

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 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	[275.32; 604.73]	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			-1.34090e+01
Coefficient B			1.28496e+00
Coefficient C			-8.95120e-04
Coefficient D			2.28300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	275.32	J/mol×K	273.00	Calculated Property
Cp,gas	339.26	J/mol×K	353.78	Calculated Property
Cp,gas	394.68	J/mol×K	434.56	Calculated Property
Cp,gas	442.30	J/mol×K	515.33	Calculated Property
Cp,gas	482.85	J/mol×K	596.11	Calculated Property
Cp,gas	517.05	J/mol×K	676.89	Calculated Property
Cp,gas	545.61	J/mol×K	757.67	Calculated Property
Cp,gas	569.26	J/mol×K	838.44	Calculated Property
Cp,gas	588.73	J/mol×K	919.22	Calculated Property
Cp,gas	604.73	J/mol×K	1000.00	Calculated Property

Similar Compounds

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