Chemical Properties of Benzeneacetic acid, .alpha.-hydroxy-4-methoxy-, methyl ester

InChI

InChI=1S/C10H12O4/c1-13-8-5-3-7(4-6-8)9(11)10(12)14-2/h3-6,9,11H,1-2H3

InChI Key

RXVKSXZEZOODTF-UHFFFAOYSA-N

Formula

C10H12O4

SMILES

COC(=O)C(O)c1ccc(OC)cc1

Molecular Weight¹

196.20

Other Names

• Mandelic acid, p-methoxy-, methyl ester
• Methyl p-methoxymandelate
• Acetic acid, «alpha»-hydroxy-«alpha»-(4-methoxyphenyl), methyl ester
• Acetic acid, hydroxy-(4-methoxyphenyl), methyl ester
• Methyl 4-methoxymandelate

• 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).
• 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).
• 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

Property	Value	Unit	Source
ΔfH°gas	-613.83	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.43	kJ/mol	Joback Calculated Property
ΔvapH°	83.72	kJ/mol	Relay (1.0) Calculated Property
IE	8.20	eV	Relay (1.0) Calculated Property
log10WS	-1.02		Relay (1.0) Calculated Property
logPoct/wat	0.902		Crippen Calculated Property
McVol	147.180	ml/mol	McGowan Calculated Property
Inp	[1496.00; 1517.00]
Inp	1517.00		NIST
Inp	1517.00		NIST
Inp	1496.00		NIST
Inp	1496.00		NIST
Tboil	546.12	K	Relay (1.0) Calculated Property
Tfus	330.71	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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	[206.84; 459.49]	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			2.87100e+01
Coefficient B			7.37340e-01
Coefficient C			-3.12360e-04
Coefficient D			5.80000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	206.84	J/mol×K	273.00	Calculated Property
Cp,gas	250.73	J/mol×K	353.78	Calculated Property
Cp,gas	290.62	J/mol×K	434.56	Calculated Property
Cp,gas	326.53	J/mol×K	515.33	Calculated Property
Cp,gas	358.48	J/mol×K	596.11	Calculated Property
Cp,gas	386.49	J/mol×K	676.89	Calculated Property
Cp,gas	410.58	J/mol×K	757.67	Calculated Property
Cp,gas	430.76	J/mol×K	838.44	Calculated Property
Cp,gas	447.06	J/mol×K	919.22	Calculated Property
Cp,gas	459.49	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0036694; 0.0000712]	Pa×s	[351.78; 582.20]	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			-1.55669e+01
Coefficient B			3.50342e+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.			351.78
Temperature range, max.			582.20
η	0.0036694	Pa×s	351.78	Calculated Property
η	0.0018671	Pa×s	377.38	Calculated Property
η	0.0010352	Pa×s	402.99	Calculated Property
η	0.0006158	Pa×s	428.59	Calculated Property
η	0.0003885	Pa×s	454.19	Calculated Property
η	0.0002574	Pa×s	479.79	Calculated Property
η	0.0001778	Pa×s	505.40	Calculated Property
η	0.0001273	Pa×s	531.00	Calculated Property
η	0.0000940	Pa×s	556.60	Calculated Property
η	0.0000712	Pa×s	582.20	Calculated Property

Similar Compounds

Find more compounds similar to Benzeneacetic acid, .alpha.-hydroxy-4-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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