Chemical Properties of Methyl-2-thiophene carboxylate (CAS 5380-42-7)

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

CAS

5380-42-7

Other Names

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

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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
ΔfG°	-150.05	kJ/mol	Relay (1.0-beta) 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

Similar Compounds

Find more compounds similar to Methyl-2-thiophene carboxylate.

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

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