Chemical Properties of Methyl 2-furoate (CAS 611-13-2)

InChI

InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3

InChI Key

HDJLSECJEQSPKW-UHFFFAOYSA-N

Formula

C6H6O3

SMILES

COC(=O)c1ccco1

Molecular Weight¹

126.11

CAS

611-13-2

Other Names

• 2-Furancarboxylic acid, methyl ester
• 2-Furoic acid, methyl ester
• Methyl pyromucate
• Methyl 2-furancarboxylate
• Pyromucic acid methyl ester
• Methyl «alpha»-furoate
• Furan-«alpha»-carboxylic acid methyl ester
• 2-(Methoxycarbonyl)furan
• Methyl 2-furylcarboxylate
• NSC 35551
• Methyl furoate

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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	0.4552		Relay (1.0) Calculated Property
ΔcH°liquid	-2769.00 ± 0.40	kJ/mol	NIST
ΔfH°gas	-405.00 ± 2.00	kJ/mol	NIST
ΔfH°liquid	-450.20 ± 0.40	kJ/mol	NIST
ΔvapH°	[45.20; 45.20]	kJ/mol
ΔvapH°	45.20 ± 0.80	kJ/mol	NIST
ΔvapH°	45.20	kJ/mol	NIST
IE	[9.00; 9.32]	eV
IE	9.32 ± 0.05	eV	NIST
IE	9.00 ± 0.05	eV	NIST
log10WS	-1.33		Relay (1.0) Calculated Property
logPoct/wat	1.066		Crippen Calculated Property
McVol	89.250	ml/mol	McGowan Calculated Property
Pc	3866.58	kPa	Relay (1.0-beta) Calculated Property
Inp	[937.00; 985.00]
Inp	983.00		NIST
Inp	983.00		NIST
Inp	980.00		NIST
Inp	983.00		NIST
Inp	950.00		NIST
Inp	984.90		NIST
Inp	978.00		NIST
Inp	972.00		NIST
Inp	975.00		NIST
Inp	956.00		NIST
Inp	981.00		NIST
Inp	985.00		NIST
Inp	978.00		NIST
Inp	976.00		NIST
Inp	Outlier 937.00		NIST
Inp	956.00		NIST
Inp	950.00		NIST
Inp	984.90		NIST
Inp	983.00		NIST
Inp	978.00		NIST
I	[1515.00; 1578.00]
I	1561.00		NIST
I	1572.00		NIST
I	1553.00		NIST
I	1563.00		NIST
I	1569.00		NIST
I	1562.00		NIST
I	1563.00		NIST
I	1563.00		NIST
I	1564.00		NIST
I	1565.00		NIST
I	1567.00		NIST
I	Outlier 1515.00		NIST
I	1557.00		NIST
I	1578.00		NIST
I	1561.00		NIST
I	1558.00		NIST
I	1561.00		NIST
I	1570.00		NIST
I	1572.00		NIST
I	1562.00		NIST
I	1567.00		NIST
I	1558.00		NIST
I	1561.00		NIST
Tboil	454.50	K	NIST
Tc	651.02	K	Relay (1.0) Calculated Property
Tfus	273.69	K	Relay (1.0) Calculated Property
Vc	0.349	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

Similar Compounds

Find more compounds similar to Methyl 2-furoate.

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
• 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.
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