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

InChI

InChI=1S/C28H44F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-34-27(33)24-21-20-22-25(26(24)29)28(30,31)32/h20-22H,2-19,23H2,1H3

InChI Key

XUEAFLOQFPVLSA-UHFFFAOYSA-N

Formula

C28H44F4O2

SMILES

CCCCCCCCCCCCCCCCCCCCOC(=O)c1cccc(C(F)(F)F)c1F

Molecular Weight¹

488.64

• ω : Acentric Factor.
• 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_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	1.2376		Relay (1.0) Calculated Property
ΔfH°gas	-1494.59	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	70.81	kJ/mol	Joback Calculated Property
ΔvapH°	128.03	kJ/mol	Relay (1.0) Calculated Property
log10WS	-9.50		Relay (1.0) Calculated Property
logPoct/wat	10.043		Crippen Calculated Property
McVol	396.140	ml/mol	McGowan Calculated Property
Pc	706.96	kPa	Joback Calculated Property
Inp	[2979.00; 2979.00]
Inp	2979.00		NIST
Inp	2979.00		NIST
Tboil	678.01	K	Relay (1.0) Calculated Property
Tc	857.94	K	Relay (1.0) Calculated Property
Tfus	311.25	K	Relay (1.0) Calculated Property
Vc	1.506	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, 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	[1338.06; 1439.72]	J/mol×K	[928.95; 1141.90]
Cp,gas	1338.06	J/mol×K	928.95	Joback Calculated Property
Cp,gas	1358.30	J/mol×K	964.44	Joback Calculated Property
Cp,gas	1377.10	J/mol×K	999.93	Joback Calculated Property
Cp,gas	1394.55	J/mol×K	1035.43	Joback Calculated Property
Cp,gas	1410.74	J/mol×K	1070.92	Joback Calculated Property
Cp,gas	1425.77	J/mol×K	1106.41	Joback Calculated Property
Cp,gas	1439.72	J/mol×K	1141.90	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Fluoro-3-trifluoromethylbenzoic acid, eicosyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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