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

InChI

InChI=1S/C24H37F3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30-24(28)19-18-20(25)22(27)23(29-2)21(19)26/h18H,3-17H2,1-2H3

InChI Key

BEWHNOHENBEDJQ-UHFFFAOYSA-N

Formula

C24H37F3O3

SMILES

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

Molecular Weight¹

430.54

• 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	1.1614		Relay (... Calculated Property
ΔfG°	-698.26	kJ/mol	Joback Calculated Property
ΔfH°gas	-1213.33	kJ/mol	Relay (... Calculated Property
ΔfusH°	63.62	kJ/mol	Joback Calculated Property
ΔvapH°	115.87	kJ/mol	Relay (... Calculated Property
IE	9.17	eV	Relay (... Calculated Property
log10WS	-8.34		Relay (... Calculated Property
logPoct/wat	7.751		Crippen Calculated Property
McVol	343.880	ml/mol	McGowan Calculated Property
Pc	887.35	kPa	Joback Calculated Property
Inp	[2756.00; 2756.00]
Inp	2756.00		NIST
Inp	2756.00		NIST
Tboil	644.52	K	Relay (... Calculated Property
Tc	841.82	K	Relay (... Calculated Property
Tfus	329.75	K	Relay (... Calculated Property
Vc	1.316	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1120.06; 1209.54]	J/mol×K	[891.64; 1091.87]
Cp,gas	1120.06	J/mol×K	891.64	Joback Calculated Property
Cp,gas	1138.13	J/mol×K	925.01	Joback Calculated Property
Cp,gas	1154.91	J/mol×K	958.38	Joback Calculated Property
Cp,gas	1170.42	J/mol×K	991.76	Joback Calculated Property
Cp,gas	1184.68	J/mol×K	1025.13	Joback Calculated Property
Cp,gas	1197.71	J/mol×K	1058.50	Joback Calculated Property
Cp,gas	1209.54	J/mol×K	1091.87	Joback Calculated Property

Similar Compounds

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

Sources

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

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