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

InChI

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

InChI Key

JYUDIGHCKGWSLR-UHFFFAOYSA-N

Formula

C24H36F4O2

SMILES

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

Molecular Weight¹

432.54

• 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	1.0945		Relay (1.0) Calculated Property
ΔfG°	-765.97	kJ/mol	Joback Calculated Property
ΔfH°gas	-1416.28	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	58.87	kJ/mol	Joback Calculated Property
ΔvapH°	110.20	kJ/mol	Relay (1.0) Calculated Property
IE	9.60	eV	Relay (1.0) Calculated Property
log10WS	-8.41		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	[2575.00; 2575.00]
Inp	2575.00		NIST
Inp	2575.00		NIST
Tboil	648.12	K	Relay (1.0) Calculated Property
Tc	823.08	K	Relay (1.0) Calculated Property
Tfus	305.47	K	Relay (1.0) Calculated Property
Vc	1.289	m3/kmol	Relay (1.0) Calculated Property

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 2-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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