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

InChI

InChI=1S/C25H38F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31-24(30)21-18-17-19-22(23(21)26)25(27,28)29/h17-19H,2-16,20H2,1H3

InChI Key

WNKRNLLRNSBKFY-UHFFFAOYSA-N

Formula

C25H38F4O2

SMILES

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

Molecular Weight¹

446.56

• 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	1.1304		Relay (1.0) Calculated Property
ΔfG°	-757.55	kJ/mol	Joback Calculated Property
ΔfH°gas	-1435.53	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	61.46	kJ/mol	Joback Calculated Property
ΔvapH°	114.32	kJ/mol	Relay (1.0) Calculated Property
IE	9.63	eV	Relay (1.0) Calculated Property
log10WS	-8.68		Relay (1.0) Calculated Property
logPoct/wat	8.873		Crippen Calculated Property
McVol	353.870	ml/mol	McGowan Calculated Property
Pc	849.00	kPa	Joback Calculated Property
Inp	[2675.00; 2675.00]
Inp	2675.00		NIST
Inp	2675.00		NIST
Tboil	655.94	K	Relay (1.0) Calculated Property
Tc	831.43	K	Relay (1.0) Calculated Property
Tfus	308.53	K	Relay (1.0) Calculated Property
Vc	1.343	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1158.56; 1253.72]	J/mol×K	[878.18; 1075.21]
Cp,gas	1158.56	J/mol×K	878.18	Joback Calculated Property
Cp,gas	1177.13	J/mol×K	911.02	Joback Calculated Property
Cp,gas	1194.54	J/mol×K	943.86	Joback Calculated Property
Cp,gas	1210.84	J/mol×K	976.70	Joback Calculated Property
Cp,gas	1226.09	J/mol×K	1009.53	Joback Calculated Property
Cp,gas	1240.36	J/mol×K	1042.37	Joback Calculated Property
Cp,gas	1253.72	J/mol×K	1075.21	Joback Calculated Property

Similar Compounds

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

Sources

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

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