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

InChI

InChI=1S/C21H31F3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-27-21(25)16-15-17(22)19(24)20(26-2)18(16)23/h15H,3-14H2,1-2H3

InChI Key

LKLGHQDMQLRCGZ-UHFFFAOYSA-N

Formula

C21H31F3O3

SMILES

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

Molecular Weight¹

388.46

• 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).
• 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
ΔfG°	-723.52	kJ/mol	Joback Calculated Property
ΔfH°gas	-1251.47	kJ/mol	Joback Calculated Property
ΔfusH°	55.85	kJ/mol	Joback Calculated Property
ΔvapH°	76.38	kJ/mol	Joback Calculated Property
log10WS	-7.85		Crippen Calculated Property
logPoct/wat	6.580		Crippen Calculated Property
McVol	301.610	ml/mol	McGowan Calculated Property
Pc	1061.71	kPa	Joback Calculated Property
Inp	[2451.00; 2451.00]
Inp	2451.00		NIST
Inp	2451.00		NIST
Tboil	823.00	K	Joback Calculated Property
Tc	1009.86	K	Joback Calculated Property
Tfus	499.09	K	Joback Calculated Property
Vc	1.200	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[937.55; 1022.89]	J/mol×K	[823.00; 1009.86]
Cp,gas	937.55	J/mol×K	823.00	Joback Calculated Property
Cp,gas	954.31	J/mol×K	854.14	Joback Calculated Property
Cp,gas	970.03	J/mol×K	885.29	Joback Calculated Property
Cp,gas	984.74	J/mol×K	916.43	Joback Calculated Property
Cp,gas	998.45	J/mol×K	947.57	Joback Calculated Property
Cp,gas	1011.16	J/mol×K	978.72	Joback Calculated Property
Cp,gas	1022.89	J/mol×K	1009.86	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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