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

InChI

InChI=1S/C16H21F3O3/c1-3-4-5-6-7-8-9-22-16(20)11-10-12(17)14(19)15(21-2)13(11)18/h10H,3-9H2,1-2H3

InChI Key

GLWASYKJMDNIHJ-UHFFFAOYSA-N

Formula

C16H21F3O3

SMILES

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

Molecular Weight¹

318.33

• 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°	-765.62	kJ/mol	Joback Calculated Property
ΔfH°gas	-1148.27	kJ/mol	Joback Calculated Property
ΔfusH°	42.90	kJ/mol	Joback Calculated Property
ΔvapH°	65.25	kJ/mol	Joback Calculated Property
log10WS	-5.76		Crippen Calculated Property
logPoct/wat	4.630		Crippen Calculated Property
McVol	231.160	ml/mol	McGowan Calculated Property
Pc	1491.89	kPa	Joback Calculated Property
Inp	[1946.00; 1946.00]
Inp	1946.00		NIST
Inp	1946.00		NIST
Tboil	708.60	K	Joback Calculated Property
Tc	888.05	K	Joback Calculated Property
Tfus	442.74	K	Joback Calculated Property
Vc	0.919	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[650.39; 726.94]	J/mol×K	[708.60; 888.05]
Cp,gas	650.39	J/mol×K	708.60	Joback Calculated Property
Cp,gas	664.98	J/mol×K	738.51	Joback Calculated Property
Cp,gas	678.84	J/mol×K	768.42	Joback Calculated Property
Cp,gas	691.97	J/mol×K	798.33	Joback Calculated Property
Cp,gas	704.36	J/mol×K	828.23	Joback Calculated Property
Cp,gas	716.01	J/mol×K	858.14	Joback Calculated Property
Cp,gas	726.94	J/mol×K	888.05	Joback Calculated Property

Similar Compounds

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

Sources

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

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