Chemical Properties of 3-Methoxy-2,4,5-trifluorobenzoic acid, tetradecyl ester

InChI

InChI=1S/C22H33F3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-28-22(26)17-16-18(23)20(25)21(27-2)19(17)24/h16H,3-15H2,1-2H3

InChI Key

ANKSIQFSTWOYQI-UHFFFAOYSA-N

Formula

C22H33F3O3

SMILES

CCCCCCCCCCCCCCOC(=O)c1cc(F)c(F)c(OC)c1F

Molecular Weight¹

402.49

• 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	1.0895		Relay (... Calculated Property
ΔfG°	-715.10	kJ/mol	Joback Calculated Property
ΔfH°gas	-1173.57	kJ/mol	Relay (... Calculated Property
ΔfusH°	58.44	kJ/mol	Joback Calculated Property
ΔvapH°	107.78	kJ/mol	Relay (... Calculated Property
IE	9.10	eV	Relay (... Calculated Property
log10WS	-7.79		Relay (... Calculated Property
logPoct/wat	6.970		Crippen Calculated Property
McVol	315.700	ml/mol	McGowan Calculated Property
Pc	998.28	kPa	Joback Calculated Property
Inp	[2558.00; 2558.00]
Inp	2558.00		NIST
Inp	2558.00		NIST
Tboil	629.61	K	Relay (... Calculated Property
Tc	826.03	K	Relay (... Calculated Property
Tfus	323.49	K	Relay (... Calculated Property
Vc	1.207	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[997.69; 1084.46]	J/mol×K	[845.88; 1036.33]
Cp,gas	997.69	J/mol×K	845.88	Joback Calculated Property
Cp,gas	1014.86	J/mol×K	877.62	Joback Calculated Property
Cp,gas	1030.93	J/mol×K	909.36	Joback Calculated Property
Cp,gas	1045.91	J/mol×K	941.10	Joback Calculated Property
Cp,gas	1059.82	J/mol×K	972.84	Joback Calculated Property
Cp,gas	1072.66	J/mol×K	1004.58	Joback Calculated Property
Cp,gas	1084.46	J/mol×K	1036.33	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Methoxy-2,4,5-trifluorobenzoic acid, tetradecyl ester.

Sources

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

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