Chemical Properties of 2-Fluoro-3-trifluoromethylbenzoic acid, 4-hexadecyl ester

InChI

InChI=1S/C24H36F4O2/c1-3-5-6-7-8-9-10-11-12-13-16-19(15-4-2)30-23(29)20-17-14-18-21(22(20)25)24(26,27)28/h14,17-19H,3-13,15-16H2,1-2H3

InChI Key

IWRSVZKAFPDSCO-UHFFFAOYSA-N

Formula

C24H36F4O2

SMILES

CCCCCCCCCCCCC(CCC)OC(=O)c1cccc(C(F)(F)F)c1F

Molecular Weight¹

432.54

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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
ΔfG°	-768.41	kJ/mol	Joback Calculated Property
ΔfH°gas	-1368.37	kJ/mol	Joback Calculated Property
ΔfusH°	55.35	kJ/mol	Joback Calculated Property
ΔvapH°	76.82	kJ/mol	Joback Calculated Property
log10WS	-9.54		Crippen Calculated Property
logPoct/wat	8.481		Crippen Calculated Property
McVol	339.780	ml/mol	McGowan Calculated Property
Pc	902.89	kPa	Joback Calculated Property
Inp	[2412.00; 2412.00]
Inp	2412.00		NIST
Inp	2412.00		NIST
Tboil	854.86	K	Joback Calculated Property
Tc	1047.04	K	Joback Calculated Property
Tfus	473.64	K	Joback Calculated Property
Vc	1.351	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1097.37; 1190.17]	J/mol×K	[854.86; 1047.04]
Cp,gas	1097.37	J/mol×K	854.86	Joback Calculated Property
Cp,gas	1115.45	J/mol×K	886.89	Joback Calculated Property
Cp,gas	1132.40	J/mol×K	918.92	Joback Calculated Property
Cp,gas	1148.30	J/mol×K	950.95	Joback Calculated Property
Cp,gas	1163.19	J/mol×K	982.98	Joback Calculated Property
Cp,gas	1177.13	J/mol×K	1015.01	Joback Calculated Property
Cp,gas	1190.17	J/mol×K	1047.04	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Fluoro-3-trifluoromethylbenzoic acid, 4-hexadecyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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