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

InChI

InChI=1S/C11H11F3O3/c1-3-4-17-11(15)6-5-7(12)9(14)10(16-2)8(6)13/h5H,3-4H2,1-2H3

InChI Key

XTSVIRJJHPVMEP-UHFFFAOYSA-N

Formula

C11H11F3O3

SMILES

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

Molecular Weight¹

248.20

• 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°	-807.72	kJ/mol	Joback Calculated Property
ΔfH°gas	-1045.07	kJ/mol	Joback Calculated Property
ΔfusH°	29.95	kJ/mol	Joback Calculated Property
ΔvapH°	54.12	kJ/mol	Joback Calculated Property
log10WS	-3.67		Crippen Calculated Property
logPoct/wat	2.679		Crippen Calculated Property
McVol	160.710	ml/mol	McGowan Calculated Property
Pc	2248.26	kPa	Joback Calculated Property
Inp	[1451.00; 1451.00]
Inp	1451.00		NIST
Inp	1451.00		NIST
Tboil	594.20	K	Joback Calculated Property
Tc	778.74	K	Joback Calculated Property
Tfus	386.39	K	Joback Calculated Property
Vc	0.639	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[393.62; 454.95]	J/mol×K	[594.20; 778.74]
Cp,gas	393.62	J/mol×K	594.20	Joback Calculated Property
Cp,gas	405.07	J/mol×K	624.96	Joback Calculated Property
Cp,gas	416.03	J/mol×K	655.71	Joback Calculated Property
Cp,gas	426.52	J/mol×K	686.47	Joback Calculated Property
Cp,gas	436.50	J/mol×K	717.23	Joback Calculated Property
Cp,gas	445.98	J/mol×K	747.98	Joback Calculated Property
Cp,gas	454.95	J/mol×K	778.74	Joback Calculated Property

Similar Compounds

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

Sources

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

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