Chemical Properties of Methyl 2,4,6-trihydroxybenzoate (CAS 3147-39-5)

InChI

InChI=1S/C8H8O5/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3,9-11H,1H3

InChI Key

AQDIJIAUYXOCGX-UHFFFAOYSA-N

Formula

C8H8O5

SMILES

COC(=O)c1c(O)cc(O)cc1O

Molecular Weight¹

184.15

CAS

3147-39-5

Other Names

• Methyl gallate
• Benzoic acid, 2,4,6-trihydroxy-, methyl ester

• 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).
• P_c : Critical Pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical 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 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	[184.94; 388.90]	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			-3.96400e+01
Coefficient B			1.09392e+00
Coefficient C			-1.11708e-03
Coefficient D			4.51700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	184.94	J/mol×K	273.00	Calculated Property
Cp,gas	227.55	J/mol×K	353.78	Calculated Property
Cp,gas	261.85	J/mol×K	434.56	Calculated Property
Cp,gas	289.25	J/mol×K	515.33	Calculated Property
Cp,gas	311.19	J/mol×K	596.11	Calculated Property
Cp,gas	329.09	J/mol×K	676.89	Calculated Property
Cp,gas	344.38	J/mol×K	757.67	Calculated Property
Cp,gas	358.50	J/mol×K	838.44	Calculated Property
Cp,gas	372.86	J/mol×K	919.22	Calculated Property
Cp,gas	388.90	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0000025; 0.0000003]	Pa×s	[583.83; 669.84]	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			-2.83693e+01
Coefficient B			9.02520e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			583.83
Temperature range, max.			669.84
η	0.0000025	Pa×s	583.83	Calculated Property
η	0.0000019	Pa×s	593.39	Calculated Property
η	0.0000015	Pa×s	602.94	Calculated Property
η	0.0000012	Pa×s	612.50	Calculated Property
η	0.0000010	Pa×s	622.05	Calculated Property
η	0.0000008	Pa×s	631.61	Calculated Property
η	0.0000006	Pa×s	641.17	Calculated Property
η	0.0000005	Pa×s	650.72	Calculated Property
η	0.0000004	Pa×s	660.28	Calculated Property
η	0.0000003	Pa×s	669.84	Calculated Property

Similar Compounds

Find more compounds similar to Methyl 2,4,6-trihydroxybenzoate.

Sources

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

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