Chemical Properties of METHYL 2-THIOPHENECARBOXYLATE

InChI

InChI=1S/C6H6O2S/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3

InChI Key

PGBFYLVIMDQYMS-UHFFFAOYSA-N

Formula

C6H6O2S

SMILES

COC(=O)c1cccs1

Molecular Weight¹

142.18

Other Names

• 2-(Carbomethoxy)thiophene
• 2-(Methoxycarbonyl)thiophene
• 2-Thiophenecarboxylic acid methyl ester
• Methyl thiophene-2-carboxylate
• Thiophenate methyl
• methyl thenoate

• 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).
• 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	0.4156		Relay (1.0) Calculated Property
ΔfH°gas	-252.24	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	57.60 ± 1.20	kJ/mol	NIST
IE	[8.98; 9.22]	eV
IE	9.22 ± 0.05	eV	NIST
IE	8.98 ± 0.05	eV	NIST
log10WS	-2.08		Relay (1.0) Calculated Property
logPoct/wat	1.535		Crippen Calculated Property
McVol	99.730	ml/mol	McGowan Calculated Property
Pc	3929.57	kPa	Relay (1.0-beta) Calculated Property
Tboil	482.39	K	Relay (1.0) Calculated Property
Tc	681.92	K	Relay (1.0) Calculated Property
Tfus	273.11	K	Relay (1.0) Calculated Property
Vc	0.355	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.

Similar Compounds

Find more compounds similar to METHYL 2-THIOPHENECARBOXYLATE.

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
• Calorimetric study of methyl and ethyl 2-thiophenecarboxylates and ethyl 2- and 3-thiopheneacetates
• 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.