Chemical Properties of 4-Fluoro-2-trifluoromethylbenzoic acid, dodecyl ester

InChI

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

InChI Key

YUCTZJFZZSXULG-UHFFFAOYSA-N

Formula

C20H28F4O2

SMILES

CCCCCCCCCCCCOC(=O)c1ccc(F)cc1C(F)(F)F

Molecular Weight¹

376.43

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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

Property	Value	Unit	Source
ΔfH°gas	-1358.55	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	50.09	kJ/mol	Joback Calculated Property
ΔvapH°	94.66	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.34		Relay (1.0) Calculated Property
logPoct/wat	6.922		Crippen Calculated Property
McVol	283.420	ml/mol	McGowan Calculated Property
Pc	1116.31	kPa	Joback Calculated Property
Inp	[2114.00; 2114.00]
Inp	2114.00		NIST
Inp	2114.00		NIST
Tboil	609.46	K	Relay (1.0) Calculated Property
Tfus	289.58	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, 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	[425.27; 964.40]	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			4.70100e+00
Coefficient B			1.82412e+00
Coefficient C			-1.10412e-03
Coefficient D			2.39700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	425.27	J/mol×K	273.00	Calculated Property
Cp,gas	522.46	J/mol×K	353.78	Calculated Property
Cp,gas	608.55	J/mol×K	434.56	Calculated Property
Cp,gas	684.32	J/mol×K	515.33	Calculated Property
Cp,gas	750.51	J/mol×K	596.11	Calculated Property
Cp,gas	807.88	J/mol×K	676.89	Calculated Property
Cp,gas	857.20	J/mol×K	757.67	Calculated Property
Cp,gas	899.22	J/mol×K	838.44	Calculated Property
Cp,gas	934.70	J/mol×K	919.22	Calculated Property
Cp,gas	964.40	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 4-Fluoro-2-trifluoromethylbenzoic acid, dodecyl 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.
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