Chemical Properties of 2-Fluoro-5-trifluoromethylbenzoic acid, 3-tetradecyl ester

InChI

InChI=1S/C22H32F4O2/c1-3-5-6-7-8-9-10-11-12-13-18(4-2)28-21(27)19-16-17(22(24,25)26)14-15-20(19)23/h14-16,18H,3-13H2,1-2H3

InChI Key

CCJMXXWWQRWJFO-UHFFFAOYSA-N

Formula

C22H32F4O2

SMILES

CCCCCCCCCCCC(CC)OC(=O)c1cc(C(F)(F)F)ccc1F

Molecular Weight¹

404.48

• 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	0.9695		Relay (1.0) Calculated Property
ΔfG°	-785.25	kJ/mol	Joback Calculated Property
ΔfH°gas	-1413.69	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	50.17	kJ/mol	Joback Calculated Property
ΔvapH°	99.98	kJ/mol	Relay (1.0) Calculated Property
IE	9.45	eV	Relay (1.0) Calculated Property
log10WS	-7.64		Relay (1.0) Calculated Property
logPoct/wat	7.701		Crippen Calculated Property
McVol	311.600	ml/mol	McGowan Calculated Property
Pc	1016.83	kPa	Joback Calculated Property
Inp	[2196.00; 2196.00]
Inp	2196.00		NIST
Inp	2196.00		NIST
Tboil	619.03	K	Relay (1.0) Calculated Property
Tc	807.12	K	Relay (1.0) Calculated Property
Tfus	308.45	K	Relay (1.0) Calculated Property
Vc	1.167	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[976.20; 1065.36]	J/mol×K	[809.10; 994.47]
Cp,gas	976.20	J/mol×K	809.10	Joback Calculated Property
Cp,gas	993.46	J/mol×K	839.99	Joback Calculated Property
Cp,gas	1009.71	J/mol×K	870.89	Joback Calculated Property
Cp,gas	1024.97	J/mol×K	901.78	Joback Calculated Property
Cp,gas	1039.30	J/mol×K	932.68	Joback Calculated Property
Cp,gas	1052.75	J/mol×K	963.57	Joback Calculated Property
Cp,gas	1065.36	J/mol×K	994.47	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Fluoro-5-trifluoromethylbenzoic acid, 3-tetradecyl ester.

Sources

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

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