Chemical Properties of 3,4,5-Trimethoxyphenylacetic acid (CAS 951-82-6)

InChI

InChI=1S/C11H14O5/c1-14-8-4-7(6-10(12)13)5-9(15-2)11(8)16-3/h4-5H,6H2,1-3H3,(H,12,13)

InChI Key

DDSJXCGGOXKGSJ-UHFFFAOYSA-N

Formula

C11H14O5

SMILES

COc1cc(CC(=O)O)cc(OC)c1OC

Molecular Weight¹

226.23

CAS

951-82-6

Other Names

• Benzeneacetic acid, 3,4,5-trimethoxy-

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• P_c : Critical Pressure (kPa).
• 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 Volume, Enthalpy of formation 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	[249.06; 525.46]	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			8.29810e+01
Coefficient B			6.52660e-01
Coefficient C			-1.44280e-04
Coefficient D			-6.59000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	249.06	J/mol×K	273.00	Calculated Property
Cp,gas	292.90	J/mol×K	353.78	Calculated Property
Cp,gas	333.94	J/mol×K	434.56	Calculated Property
Cp,gas	371.98	J/mol×K	515.33	Calculated Property
Cp,gas	406.81	J/mol×K	596.11	Calculated Property
Cp,gas	438.22	J/mol×K	676.89	Calculated Property
Cp,gas	465.99	J/mol×K	757.67	Calculated Property
Cp,gas	489.93	J/mol×K	838.44	Calculated Property
Cp,gas	509.82	J/mol×K	919.22	Calculated Property
Cp,gas	525.46	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0003516; 0.0001295]	Pa×s	[505.00; 642.19]	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			-1.26285e+01
Coefficient B			2.36105e+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.			505.00
Temperature range, max.			642.19
η	0.0003516	Pa×s	505.00	Calculated Property
η	0.0003066	Pa×s	520.24	Calculated Property
η	0.0002694	Pa×s	535.49	Calculated Property
η	0.0002385	Pa×s	550.73	Calculated Property
η	0.0002125	Pa×s	565.97	Calculated Property
η	0.0001904	Pa×s	581.22	Calculated Property
η	0.0001717	Pa×s	596.46	Calculated Property
η	0.0001555	Pa×s	611.70	Calculated Property
η	0.0001416	Pa×s	626.95	Calculated Property
η	0.0001295	Pa×s	642.19	Calculated Property

Similar Compounds

Find more compounds similar to 3,4,5-Trimethoxyphenylacetic acid.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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