Chemical Properties of 2-Thiophenecarboxylic acid (CAS 527-72-0)

InChI

InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)

InChI Key

QERYCTSHXKAMIS-UHFFFAOYSA-N

Formula

C5H4O2S

SMILES

O=C(O)c1cccs1

Molecular Weight¹

128.15

CAS

527-72-0

Other Names

• .alpha.-thiophenecarboxylic acid
• 2-TCA
• 2-carboxythiophene
• 2-thenoic acid
• 2-thiophenic acid
• Thenoic acid
• Thiophene-2-carboxylic acid
• «alpha»-Thiophenecarboxylic acid

• C_p,solid : Solid phase heat capacity (J/mol×K).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔvapH°	72.92	kJ/mol	Relay (1.0) Calculated Property
IE	[9.14; 9.35]	eV
IE	9.35	eV	NIST
IE	9.14 ± 0.05	eV	NIST
logPoct/wat	1.446		Crippen Calculated Property
McVol	85.640	ml/mol	McGowan Calculated Property
Inp	1199.00		NIST
Tboil	533.20	K	NIST
Tfus	400.00 ± 2.00	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,solid	153.78	J/mol×K	298.15	Evaluation of sublimation enthalpy by thermogravimetry: Analysis of the diffusion effects in the case of methyl and phenyl substituted hydantoins
ΔfusH	21.00	kJ/mol	400.90	NIST
ΔsubH	[96.90; 97.10]	kJ/mol	[318.50; 319.00]
ΔsubH	96.90	kJ/mol	318.50	NIST
ΔsubH	97.10	kJ/mol	319.00	NIST

Similar Compounds

Find more compounds similar to 2-Thiophenecarboxylic acid.

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
• Evaluation of sublimation enthalpy by thermogravimetry: Analysis of the diffusion effects in the case of methyl and phenyl substituted hydantoins
• McGowan Method
• NIST Webbook

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