Chemical Properties of 5-Methylfuran-2-carboxylic acid methyl ester (CAS 2527-96-0)

InChI

InChI=1S/C7H8O3/c1-5-3-4-6(10-5)7(8)9-2/h3-4H,1-2H3

InChI Key

XBYZJUMTKHUJIY-UHFFFAOYSA-N

Formula

C7H8O3

SMILES

COC(=O)c1ccc(C)o1

Molecular Weight¹

140.14

CAS

2527-96-0

Other Names

• methyl 5-methylfuro-2-ate
• 2-Furancarboxylic acid, 5-methyl-, methyl ester

• ω : Acentric Factor.
• Δ_fH°_gas : Enthalpy of formation 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_boilr : Boiling point at reduced pressure (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	0.5044		Relay (1.0) Calculated Property
ΔfH°gas	-465.28	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	58.57	kJ/mol	Relay (1.0) Calculated Property
IE	8.70	eV	Relay (1.0) Calculated Property
log10WS	-1.57		Relay (1.0) Calculated Property
logPoct/wat	1.375		Crippen Calculated Property
McVol	103.340	ml/mol	McGowan Calculated Property
Pc	3417.12	kPa	Relay (1.0-beta) Calculated Property
Inp	[1043.00; 1043.00]
Inp	1043.00		NIST
Inp	1043.00		NIST
I	[1652.00; 1657.00]
I	1652.00		NIST
I	1653.00		NIST
I	1654.00		NIST
I	1654.00		NIST
I	Outlier 1657.00		NIST
I	1652.00		NIST
I	1652.00		NIST
Tboil	465.31	K	Relay (1.0) Calculated Property
Tc	660.70	K	Relay (1.0) Calculated Property
Tfus	293.23	K	Relay (1.0) Calculated Property
Vc	0.407	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.

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to 5-Methylfuran-2-carboxylic acid 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
• 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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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