Chemical Properties of 2-Trifluoromethylbenzoic acid, 3,5-difluorophenyl ester

InChI

InChI=1S/C14H7F5O2/c15-8-5-9(16)7-10(6-8)21-13(20)11-3-1-2-4-12(11)14(17,18)19/h1-7H

InChI Key

KZBUKYOPXCWIMY-UHFFFAOYSA-N

Formula

C14H7F5O2

SMILES

O=C(Oc1cc(F)cc(F)c1)c1ccccc1C(F)(F)F

Molecular Weight¹

302.20

• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	31.29	kJ/mol	Joback Calculated Property
log10WS	-5.26		Relay (1.0) Calculated Property
logPoct/wat	4.203		Crippen Calculated Property
McVol	176.890	ml/mol	McGowan Calculated Property
Inp	[1607.00; 1607.00]
Inp	1607.00		NIST
Inp	1607.00		NIST
Tfus	308.16	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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	[251.48; 540.36]	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			-3.36000e+00
Coefficient B			1.12750e+00
Coefficient C			-7.58280e-04
Coefficient D			1.74500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	251.48	J/mol×K	273.00	Calculated Property
Cp,gas	308.35	J/mol×K	353.78	Calculated Property
Cp,gas	357.73	J/mol×K	434.56	Calculated Property
Cp,gas	400.18	J/mol×K	515.33	Calculated Property
Cp,gas	436.27	J/mol×K	596.11	Calculated Property
Cp,gas	466.52	J/mol×K	676.89	Calculated Property
Cp,gas	491.51	J/mol×K	757.67	Calculated Property
Cp,gas	511.78	J/mol×K	838.44	Calculated Property
Cp,gas	527.88	J/mol×K	919.22	Calculated Property
Cp,gas	540.36	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Trifluoromethylbenzoic acid, 3,5-difluorophenyl 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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