Chemical Properties of Benzoic acid, 2,6-dihydroxy-, methyl ester (CAS 2150-45-0)

InChI

InChI=1S/C8H8O4/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4,9-10H,1H3

InChI Key

WCQZCKUNZVMBDC-UHFFFAOYSA-N

Formula

C8H8O4

SMILES

COC(=O)c1c(O)cccc1O

Molecular Weight¹

168.15

CAS

2150-45-0

Other Names

• 2,6-Dihydroxybenzoic acid methyl ester
• Methyl 2,6-dihydroxybenzoate
• «gamma»-Resorcylic acid, methyl ester

• ω : Acentric Factor.
• 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).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7245		Relay (1.0) Calculated Property
ΔfH°gas	-629.09	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.87	kJ/mol	Joback Calculated Property
ΔvapH°	80.40	kJ/mol	Relay (1.0) Calculated Property
IE	8.29	eV	Relay (1.0) Calculated Property
log10WS	-2.55		Relay (1.0) Calculated Property
logPoct/wat	0.884		Crippen Calculated Property
McVol	119.000	ml/mol	McGowan Calculated Property
Pc	5818.28	kPa	Joback Calculated Property
Inp	[1340.00; 1340.00]
Inp	1340.00		NIST
Inp	1340.00		NIST
I	[2985.00; 2993.00]
I	2993.00		NIST
I	2985.00		NIST
I	2993.00		NIST
Tboil	539.94	K	Relay (1.0) Calculated Property
Tc	790.93	K	Relay (1.0) Calculated Property
Tfus	336.50	K	Relay (1.0) Calculated Property
Vc	0.412	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[299.69; 345.91]	J/mol×K	[646.65; 888.33]
Cp,gas	299.69	J/mol×K	646.65	Joback Calculated Property
Cp,gas	308.47	J/mol×K	686.93	Joback Calculated Property
Cp,gas	316.66	J/mol×K	727.21	Joback Calculated Property
Cp,gas	324.37	J/mol×K	767.49	Joback Calculated Property
Cp,gas	331.74	J/mol×K	807.77	Joback Calculated Property
Cp,gas	338.88	J/mol×K	848.05	Joback Calculated Property
Cp,gas	345.91	J/mol×K	888.33	Joback Calculated Property
η	[0.0000038; 0.0000678]	Pa×s	[501.94; 646.65]
η	0.0000678	Pa×s	501.94	Joback Calculated Property
η	0.0000375	Pa×s	526.06	Joback Calculated Property
η	0.0000218	Pa×s	550.18	Joback Calculated Property
η	0.0000133	Pa×s	574.30	Joback Calculated Property
η	0.0000084	Pa×s	598.41	Joback Calculated Property
η	0.0000055	Pa×s	622.53	Joback Calculated Property
η	0.0000038	Pa×s	646.65	Joback Calculated Property

Similar Compounds

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

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.