Chemical Properties of Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester (CAS 4707-47-5)

InChI

InChI=1S/C10H12O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h4,11-12H,1-3H3

InChI Key

UUQHKWMIDYRWHH-UHFFFAOYSA-N

Formula

C10H12O4

SMILES

COC(=O)c1c(C)cc(O)c(C)c1O

Molecular Weight¹

196.20

CAS

4707-47-5

Other Names

• 2,4-Dihydroxy-3,6-dimethylbenzoic acid, methyl ester
• Atraric acid
• Methyl 2,4-dihydroxy-3,6-dimethylbenzoate
• Methyl 3,6-dimethyl-«beta»-resorcylate
• Methyl 3,6-dimethylresorcylate
• Methyl «beta»-orcinolcarboxylate
• Veramoss
• «beta»-Resorcylic acid, 3,6-dimethyl-, 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).
• 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	-691.57	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.85	kJ/mol	Joback Calculated Property
log10WS	-2.32		Relay (1.0) Calculated Property
logPoct/wat	1.501		Crippen Calculated Property
McVol	147.180	ml/mol	McGowan Calculated Property
Inp	[1670.00; 1734.70]
Inp	1734.70		NIST
Inp	1703.00		NIST
Inp	1670.00		NIST
Inp	1734.70		NIST
Tboil	559.53	K	Relay (1.0) Calculated Property
Tfus	419.77	K	Solubility and Thermodynamic Behavior of Veramoss in Different Pure Solvents and {Ethanol + Water} Mixtures from T = 283.15 to 333.15 K

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, 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	[215.58; 463.58]	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			-3.94000e+00
Coefficient B			1.01036e+00
Coefficient C			-8.35440e-04
Coefficient D			2.92600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	215.58	J/mol×K	273.00	Calculated Property
Cp,gas	261.90	J/mol×K	353.78	Calculated Property
Cp,gas	301.37	J/mol×K	434.56	Calculated Property
Cp,gas	334.91	J/mol×K	515.33	Calculated Property
Cp,gas	363.46	J/mol×K	596.11	Calculated Property
Cp,gas	387.93	J/mol×K	676.89	Calculated Property
Cp,gas	409.25	J/mol×K	757.67	Calculated Property
Cp,gas	428.35	J/mol×K	838.44	Calculated Property
Cp,gas	446.15	J/mol×K	919.22	Calculated Property
Cp,gas	463.58	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008274; 0.0000036]	Pa×s	[419.77; 641.52]	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			-2.28159e+01
Coefficient B			6.59822e+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.			419.77
Temperature range, max.			641.52
η	0.0008274	Pa×s	419.77	Calculated Property
η	0.0003461	Pa×s	444.41	Calculated Property
η	0.0001587	Pa×s	469.05	Calculated Property
η	0.0000786	Pa×s	493.69	Calculated Property
η	0.0000417	Pa×s	518.33	Calculated Property
η	0.0000234	Pa×s	542.96	Calculated Property
η	0.0000138	Pa×s	567.60	Calculated Property
η	0.0000085	Pa×s	592.24	Calculated Property
η	0.0000055	Pa×s	616.88	Calculated Property
η	0.0000036	Pa×s	641.52	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester.

Mixtures

• 1-Butanol + Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester
• 2-Propanol + Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester
• Ethyl Acetate + Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester
• Acetone + Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester
• Tetrahydrofuran + Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester
• Ethanol + Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester
• 1-Butanol, 3-methyl- + Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester
• 1-Pentanol + Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester
• 1-Propanol + Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester
• Formamide, N,N-dimethyl- + Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester
• Ethanol + Water + Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, 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
• Solubility and Thermodynamic Behavior of Veramoss in Different Pure Solvents and {Ethanol + Water} Mixtures from T = 283.15 to 333.15 K
• Joback Method
• McGowan Method
• NIST Webbook

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