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

InChI

InChI=1S/C24H36F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-30-23(29)20-16-17-22(25)21(19-20)24(26,27)28/h16-17,19H,2-15,18H2,1H3

InChI Key

CVIQODQCQNKCKR-UHFFFAOYSA-N

Formula

C24H36F4O2

SMILES

CCCCCCCCCCCCCCCCOC(=O)c1ccc(F)c(C(F)(F)F)c1

Molecular Weight¹

432.54

• 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	1.1060		Relay (1.0) Calculated Property
ΔfH°gas	-1437.25	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	58.87	kJ/mol	Joback Calculated Property
ΔvapH°	110.26	kJ/mol	Relay (1.0) Calculated Property
log10WS	-8.47		Relay (1.0) Calculated Property
logPoct/wat	8.483		Crippen Calculated Property
McVol	339.780	ml/mol	McGowan Calculated Property
Pc	898.56	kPa	Joback Calculated Property
Inp	[2521.00; 2521.00]
Inp	2521.00		NIST
Inp	2521.00		NIST
Tboil	650.88	K	Relay (1.0) Calculated Property
Tc	819.78	K	Relay (1.0) Calculated Property
Tfus	312.20	K	Relay (1.0) Calculated Property
Vc	1.290	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	[1096.90; 1189.84]	J/mol×K	[855.30; 1047.30]
Cp,gas	1096.90	J/mol×K	855.30	Joback Calculated Property
Cp,gas	1114.97	J/mol×K	887.30	Joback Calculated Property
Cp,gas	1131.93	J/mol×K	919.30	Joback Calculated Property
Cp,gas	1147.85	J/mol×K	951.30	Joback Calculated Property
Cp,gas	1162.76	J/mol×K	983.30	Joback Calculated Property
Cp,gas	1176.74	J/mol×K	1015.30	Joback Calculated Property
Cp,gas	1189.84	J/mol×K	1047.30	Joback Calculated Property

Similar Compounds

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

Sources

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

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