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

InChI

InChI=1S/C12H13F3O3/c1-3-4-5-18-12(16)7-6-8(13)10(15)11(17-2)9(7)14/h6H,3-5H2,1-2H3

InChI Key

ZDFCVSGBTYDIFV-UHFFFAOYSA-N

Formula

C12H13F3O3

SMILES

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

Molecular Weight¹

262.23

• 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	0.7055		Relay (... Calculated Property
ΔfG°	-799.30	kJ/mol	Joback Calculated Property
ΔfH°gas	-983.47	kJ/mol	Relay (... Calculated Property
ΔfusH°	32.54	kJ/mol	Joback Calculated Property
ΔvapH°	69.48	kJ/mol	Relay (... Calculated Property
IE	9.01	eV	Relay (... Calculated Property
log10WS	-4.48		Relay (... Calculated Property
logPoct/wat	3.069		Crippen Calculated Property
McVol	174.800	ml/mol	McGowan Calculated Property
Pc	2056.76	kPa	Joback Calculated Property
Inp	[1543.00; 1543.00]
Inp	1543.00		NIST
Inp	1543.00		NIST
Tboil	528.54	K	Relay (... Calculated Property
Tc	723.52	K	Relay (... Calculated Property
Tfus	274.93	K	Relay (... Calculated Property
Vc	0.660	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[441.98; 507.18]	J/mol×K	[617.08; 799.91]
Cp,gas	441.98	J/mol×K	617.08	Joback Calculated Property
Cp,gas	454.20	J/mol×K	647.55	Joback Calculated Property
Cp,gas	465.89	J/mol×K	678.02	Joback Calculated Property
Cp,gas	477.04	J/mol×K	708.49	Joback Calculated Property
Cp,gas	487.65	J/mol×K	738.97	Joback Calculated Property
Cp,gas	497.69	J/mol×K	769.44	Joback Calculated Property
Cp,gas	507.18	J/mol×K	799.91	Joback Calculated Property

Similar Compounds

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

Sources

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

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