Chemical Properties of Thiophene, 2-(methylthio)- (CAS 5780-36-9)

InChI

InChI=1S/C5H6S2/c1-6-5-3-2-4-7-5/h2-4H,1H3

InChI Key

ZLSMPEVZXWDWEK-UHFFFAOYSA-N

Formula

C5H6S2

SMILES

CSc1cccs1

Molecular Weight¹

130.23

CAS

5780-36-9

Other Names

• 2-(Methylthio)thiophene
• 2-(Methylsulfanyl)thiophene

• 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.
• 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	104.97	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	54.00	kJ/mol	Relay (1.0) Calculated Property
IE	[8.10; 8.63]	eV
IE	8.10 ± 0.05	eV	NIST
IE	8.63 ± 0.05	eV	NIST
logPoct/wat	2.470		Crippen Calculated Property
McVol	94.550	ml/mol	McGowan Calculated Property
Pc	4522.50	kPa	Relay (1.0-beta) Calculated Property
Inp	[1014.00; 1045.00]
Inp	1036.00		NIST
Inp	1040.00		NIST
Inp	1045.00		NIST
Inp	1035.00		NIST
Inp	1014.00		NIST
Inp	1014.00		NIST
Inp	1019.00		NIST
Inp	1020.00		NIST
Inp	1035.00		NIST
Tboil	463.04	K	Relay (1.0) Calculated Property
Tc	671.45	K	Relay (1.0) Calculated Property
Tfus	230.91	K	Relay (1.0) Calculated Property
Vc	0.327	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 Thiophene, 2-(methylthio)-.

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.
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