Chemical Properties of 3-Fluoro-5-trifluoromethylbenzoic acid, 2-dodecyl ester

InChI

InChI=1S/C20H28F4O2/c1-3-4-5-6-7-8-9-10-11-15(2)26-19(25)16-12-17(20(22,23)24)14-18(21)13-16/h12-15H,3-11H2,1-2H3

InChI Key

SZTFGCQCVPVDIS-UHFFFAOYSA-N

Formula

C20H28F4O2

SMILES

CCCCCCCCCCC(C)OC(=O)c1cc(F)cc(C(F)(F)F)c1

Molecular Weight¹

376.43

• 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.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	46.57	kJ/mol	Joback Calculated Property
logPoct/wat	6.921		Crippen Calculated Property
McVol	283.420	ml/mol	McGowan Calculated Property
Inp	[1953.00; 1953.00]
Inp	1953.00		NIST
Inp	1953.00		NIST
Tboil	590.96	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, 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	[424.96; 964.94]	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			3.01900e+00
Coefficient B			1.83004e+00
Coefficient C			-1.10732e-03
Coefficient D			2.39200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	424.96	J/mol×K	273.00	Calculated Property
Cp,gas	522.45	J/mol×K	353.78	Calculated Property
Cp,gas	608.80	J/mol×K	434.56	Calculated Property
Cp,gas	684.77	J/mol×K	515.33	Calculated Property
Cp,gas	751.11	J/mol×K	596.11	Calculated Property
Cp,gas	808.59	J/mol×K	676.89	Calculated Property
Cp,gas	857.95	J/mol×K	757.67	Calculated Property
Cp,gas	899.96	J/mol×K	838.44	Calculated Property
Cp,gas	935.37	J/mol×K	919.22	Calculated Property
Cp,gas	964.94	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Fluoro-5-trifluoromethylbenzoic acid, 2-dodecyl 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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