Chemical Properties of Benzeneacetic acid, «alpha»,4-dihydroxy-3-methoxy-, methyl ester (CAS 2911-74-2)

InChI

InChI=1S/C10H12O5/c1-14-8-5-6(3-4-7(8)11)9(12)10(13)15-2/h3-5,9,11-12H,1-2H3

InChI Key

XPQNHALAUGGUJN-UHFFFAOYSA-N

Formula

C10H12O5

SMILES

COC(=O)C(O)c1ccc(O)c(OC)c1

Molecular Weight¹

212.20

CAS

2911-74-2

Other Names

• Mandelic acid, 4-hydroxy-3-methoxy-, methyl ester
• Methyl hydroxy(4-hydroxy-3-methoxyphenyl)acetate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• I_np : Non-polar retention indices.
• 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, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[223.73; 481.91]	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			1.97900e+01
Coefficient B			8.91940e-01
Coefficient C			-5.68720e-04
Coefficient D			1.38900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	223.73	J/mol×K	273.00	Calculated Property
Cp,gas	270.31	J/mol×K	353.78	Calculated Property
Cp,gas	311.39	J/mol×K	434.56	Calculated Property
Cp,gas	347.41	J/mol×K	515.33	Calculated Property
Cp,gas	378.81	J/mol×K	596.11	Calculated Property
Cp,gas	406.04	J/mol×K	676.89	Calculated Property
Cp,gas	429.52	J/mol×K	757.67	Calculated Property
Cp,gas	449.70	J/mol×K	838.44	Calculated Property
Cp,gas	467.02	J/mol×K	919.22	Calculated Property
Cp,gas	481.91	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0002723; 0.0000071]	Pa×s	[463.50; 645.06]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-2.11885e+01
Coefficient B			6.01620e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			463.50
Temperature range, max.			645.06
η	0.0002723	Pa×s	463.50	Calculated Property
η	0.0001585	Pa×s	483.67	Calculated Property
η	0.0000963	Pa×s	503.85	Calculated Property
η	0.0000608	Pa×s	524.02	Calculated Property
η	0.0000397	Pa×s	544.19	Calculated Property
η	0.0000268	Pa×s	564.37	Calculated Property
η	0.0000185	Pa×s	584.54	Calculated Property
η	0.0000131	Pa×s	604.71	Calculated Property
η	0.0000095	Pa×s	624.89	Calculated Property
η	0.0000071	Pa×s	645.06	Calculated Property

Similar Compounds

Find more compounds similar to Benzeneacetic acid, «alpha»,4-dihydroxy-3-methoxy-, methyl ester.

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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