Chemical Properties of 2-Thiophenethiol (CAS 7774-74-5)

InChI

InChI=1S/C4H4S2/c5-4-2-1-3-6-4/h1-3,5H

InChI Key

SWEDAZLCYJDAGW-UHFFFAOYSA-N

Formula

C4H4S2

SMILES

Sc1cccs1

Molecular Weight¹

116.20

CAS

7774-74-5

Other Names

• 2-Mercaptothiophene
• Thiophene-2-thiol
• 2-thienylthiol
• 2-Thienyl mercaptan
• «alpha»-Thienyl mercaptan

• 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).
• 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
ΔfH°gas	129.33	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	53.63	kJ/mol	Relay (1.0) Calculated Property
IE	7.97	eV	Relay (1.0) Calculated Property
logPoct/wat	2.037		Crippen Calculated Property
McVol	80.460	ml/mol	McGowan Calculated Property
Pc	5460.59	kPa	Relay (1.0-beta) Calculated Property
Inp	[920.00; 976.70]
Inp	942.00		NIST
Inp	946.00		NIST
Inp	953.00		NIST
Inp	920.00		NIST
Inp	921.00		NIST
Inp	925.00		NIST
Inp	976.70		NIST
Inp	961.00		NIST
Inp	953.00		NIST
Inp	961.00		NIST
I	[1524.00; 1561.00]
I	1530.00		NIST
I	1559.00		NIST
I	1561.00		NIST
I	1532.00		NIST
I	1524.00		NIST
I	1559.00		NIST
Tboil	443.93	K	Relay (1.0) Calculated Property
Tc	687.90	K	Relay (1.0) Calculated Property
Tfus	278.73	K	Relay (1.0) Calculated Property
Vc	0.251	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate 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.

Similar Compounds

Find more compounds similar to 2-Thiophenethiol.

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.
These property values are available through the Cheméo API. A free account gives you an access key.