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

InChI

InChI=1S/C12H13F3O3/c1-6(2)5-18-12(16)7-4-8(13)10(15)11(17-3)9(7)14/h4,6H,5H2,1-3H3

InChI Key

MZRXTTMFOIURDO-UHFFFAOYSA-N

Formula

C12H13F3O3

SMILES

COc1c(F)c(F)cc(C(=O)OCC(C)C)c1F

Molecular Weight¹

262.23

• 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°	-801.74	kJ/mol	Joback Calculated Property
ΔfH°gas	-1070.99	kJ/mol	Joback Calculated Property
ΔfusH°	29.01	kJ/mol	Joback Calculated Property
ΔvapH°	55.96	kJ/mol	Joback Calculated Property
log10WS	-3.84		Crippen Calculated Property
logPoct/wat	2.925		Crippen Calculated Property
McVol	174.800	ml/mol	McGowan Calculated Property
Pc	2071.76	kPa	Joback Calculated Property
Inp	[1504.00; 1504.00]
Inp	1504.00		NIST
Inp	1504.00		NIST
Tboil	616.64	K	Joback Calculated Property
Tc	802.63	K	Joback Calculated Property
Tfus	382.66	K	Joback Calculated Property
Vc	0.690	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[442.43; 508.75]	J/mol×K	[616.64; 802.63]
Cp,gas	442.43	J/mol×K	616.64	Joback Calculated Property
Cp,gas	454.91	J/mol×K	647.64	Joback Calculated Property
Cp,gas	466.83	J/mol×K	678.64	Joback Calculated Property
Cp,gas	478.18	J/mol×K	709.64	Joback Calculated Property
Cp,gas	488.95	J/mol×K	740.63	Joback Calculated Property
Cp,gas	499.15	J/mol×K	771.63	Joback Calculated Property
Cp,gas	508.75	J/mol×K	802.63	Joback Calculated Property

Similar Compounds

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

Sources

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

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