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

InChI

InChI=1S/C23H35F3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-23(27)18-17-19(24)21(26)22(28-2)20(18)25/h17H,3-16H2,1-2H3

InChI Key

YCZAUIKJMXBMLS-UHFFFAOYSA-N

Formula

C23H35F3O3

SMILES

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

Molecular Weight¹

416.52

• 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	1.1255		Relay (... Calculated Property
ΔfG°	-706.68	kJ/mol	Joback Calculated Property
ΔfH°gas	-1193.43	kJ/mol	Relay (... Calculated Property
ΔfusH°	61.03	kJ/mol	Joback Calculated Property
ΔvapH°	111.82	kJ/mol	Relay (... Calculated Property
IE	9.13	eV	Relay (... Calculated Property
log10WS	-8.07		Relay (... Calculated Property
logPoct/wat	7.361		Crippen Calculated Property
McVol	329.790	ml/mol	McGowan Calculated Property
Pc	940.37	kPa	Joback Calculated Property
Inp	[2662.00; 2662.00]
Inp	2662.00		NIST
Inp	2662.00		NIST
Tboil	637.33	K	Relay (... Calculated Property
Tc	834.06	K	Relay (... Calculated Property
Tfus	326.80	K	Relay (... Calculated Property
Vc	1.261	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1058.55; 1146.70]	J/mol×K	[868.76; 1063.64]
Cp,gas	1058.55	J/mol×K	868.76	Joback Calculated Property
Cp,gas	1076.16	J/mol×K	901.24	Joback Calculated Property
Cp,gas	1092.58	J/mol×K	933.72	Joback Calculated Property
Cp,gas	1107.83	J/mol×K	966.20	Joback Calculated Property
Cp,gas	1121.92	J/mol×K	998.68	Joback Calculated Property
Cp,gas	1134.87	J/mol×K	1031.16	Joback Calculated Property
Cp,gas	1146.70	J/mol×K	1063.64	Joback Calculated Property

Similar Compounds

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

Sources

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

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