Chemical Properties of Benzoic acid, 2,4-dihydroxy-6-methyl-, methyl ester (CAS 3187-58-4)

InChI

InChI=1S/C9H10O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h3-4,10-11H,1-2H3

InChI Key

NCCWCZLEACWJIN-UHFFFAOYSA-N

Formula

C9H10O4

SMILES

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

Molecular Weight¹

182.17

CAS

3187-58-4

Other Names

• «beta»-Resorcylic acid, 6-methyl-, methyl ester
• Methyl o-orsellinate
• Methyl orsellinate
• Methyl 2,4-dihydroxy-6-methylbenzoate
• Orsellinic acid monomethyl 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).
• 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	-653.60	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.65	kJ/mol	Joback Calculated Property
ΔvapH°	95.29	kJ/mol	Relay (1.0) Calculated Property
IE	8.28	eV	Relay (1.0) Calculated Property
log10WS	-2.50		Relay (1.0) Calculated Property
logPoct/wat	1.193		Crippen Calculated Property
McVol	133.090	ml/mol	McGowan Calculated Property
Inp	[1660.00; 1684.60]
Inp	1684.60		NIST
Inp	1661.00		NIST
Inp	1660.00		NIST
Tboil	563.35	K	Relay (1.0) Calculated Property
Tfus	408.70	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[343.64; 394.41]	J/mol×K	[656.64; 892.41]
Cp,gas	343.64	J/mol×K	656.64	Joback Calculated Property
Cp,gas	353.35	J/mol×K	695.93	Joback Calculated Property
Cp,gas	362.42	J/mol×K	735.23	Joback Calculated Property
Cp,gas	370.94	J/mol×K	774.52	Joback Calculated Property
Cp,gas	379.04	J/mol×K	813.82	Joback Calculated Property
Cp,gas	386.83	J/mol×K	853.11	Joback Calculated Property
Cp,gas	394.41	J/mol×K	892.41	Joback Calculated Property
η	[0.0000028; 0.0000701]	Pa×s	[495.90; 656.64]
η	0.0000701	Pa×s	495.90	Joback Calculated Property
η	0.0000356	Pa×s	522.69	Joback Calculated Property
η	0.0000193	Pa×s	549.48	Joback Calculated Property
η	0.0000111	Pa×s	576.27	Joback Calculated Property
η	0.0000067	Pa×s	603.06	Joback Calculated Property
η	0.0000042	Pa×s	629.85	Joback Calculated Property
η	0.0000028	Pa×s	656.64	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 2,4-dihydroxy-6-methyl-, 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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