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

InChI

InChI=1S/C26H40F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-32-25(31)22-19-18-20-23(24(22)27)26(28,29)30/h18-20H,2-17,21H2,1H3

InChI Key

ZJVKQVVVLUGAPR-UHFFFAOYSA-N

Formula

C26H40F4O2

SMILES

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

Molecular Weight¹

460.59

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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	1.1662		Relay (1.0) Calculated Property
ΔfG°	-749.13	kJ/mol	Joback Calculated Property
ΔfH°gas	-1455.18	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	64.05	kJ/mol	Joback Calculated Property
ΔvapH°	118.43	kJ/mol	Relay (1.0) Calculated Property
IE	9.67	eV	Relay (1.0) Calculated Property
log10WS	-8.95		Relay (1.0) Calculated Property
logPoct/wat	9.263		Crippen Calculated Property
McVol	367.960	ml/mol	McGowan Calculated Property
Pc	803.42	kPa	Joback Calculated Property
Inp	[2773.00; 2773.00]
Inp	2773.00		NIST
Inp	2773.00		NIST
Tboil	663.35	K	Relay (1.0) Calculated Property
Tc	839.50	K	Relay (1.0) Calculated Property
Tfus	311.17	K	Relay (1.0) Calculated Property
Vc	1.396	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1220.85; 1318.43]	J/mol×K	[901.06; 1104.09]
Cp,gas	1220.85	J/mol×K	901.06	Joback Calculated Property
Cp,gas	1239.98	J/mol×K	934.90	Joback Calculated Property
Cp,gas	1257.87	J/mol×K	968.74	Joback Calculated Property
Cp,gas	1274.59	J/mol×K	1002.57	Joback Calculated Property
Cp,gas	1290.21	J/mol×K	1036.41	Joback Calculated Property
Cp,gas	1304.80	J/mol×K	1070.25	Joback Calculated Property
Cp,gas	1318.43	J/mol×K	1104.09	Joback Calculated Property

Similar Compounds

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

Sources

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

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