Chemical Properties of 3-Fluoro-4-methoxyphenylacetic acid (CAS 452-14-2)

InChI

InChI=1S/C9H9FO3/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)

InChI Key

VURNBRZIFABCRU-UHFFFAOYSA-N

Formula

C9H9FO3

SMILES

COc1ccc(CC(=O)O)cc1F

Molecular Weight¹

184.16

CAS

452-14-2

Other Names

• Benzeneacetic acid, 3-fluoro-4-methoxy-

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[181.48; 395.39]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			2.55910e+01
Coefficient B			6.60320e-01
Coefficient C			-3.40920e-04
Coefficient D			5.04000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	181.48	J/mol×K	273.00	Calculated Property
Cp,gas	218.76	J/mol×K	353.78	Calculated Property
Cp,gas	252.29	J/mol×K	434.56	Calculated Property
Cp,gas	282.24	J/mol×K	515.33	Calculated Property
Cp,gas	308.75	J/mol×K	596.11	Calculated Property
Cp,gas	331.98	J/mol×K	676.89	Calculated Property
Cp,gas	352.11	J/mol×K	757.67	Calculated Property
Cp,gas	369.28	J/mol×K	838.44	Calculated Property
Cp,gas	383.65	J/mol×K	919.22	Calculated Property
Cp,gas	395.39	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Fluoro-4-methoxyphenylacetic acid.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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