Chemical Properties of 2-Furylmethylsulfide (CAS 13129-38-9)

InChI

InChI=1S/C5H6OS/c1-7-5-3-2-4-6-5/h2-4H,1H3

InChI Key

QNQUVXCNWQTHHY-UHFFFAOYSA-N

Formula

C5H6OS

SMILES

CSc1ccco1

Molecular Weight¹

114.17

CAS

13129-38-9

Other Names

• Methyl furfuryl sulfide
• 2-Methylsulfanyl-furan
• Furan,2-(methylthio)-

• ω : Acentric Factor.
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.2559		Relay (1.0) Calculated Property
ΔvapH°	44.72	kJ/mol	Relay (1.0) Calculated Property
IE	8.58 ± 0.05	eV	NIST
logPoct/wat	2.002		Crippen Calculated Property
McVol	84.070	ml/mol	McGowan Calculated Property
Pc	4752.09	kPa	Relay (1.0-beta) Calculated Property
Inp	[865.00; 902.00]
Inp	865.00		NIST
Inp	902.00		NIST
Inp	894.00		NIST
Inp	880.00		NIST
Inp	865.00		NIST
I	[1480.00; 1494.00]
I	1492.00		NIST
I	1494.00		NIST
I	1480.00		NIST
I	1482.00		NIST
I	1492.00		NIST
Tboil	422.57	K	Relay (1.0) Calculated Property
Tc	622.07	K	Relay (1.0) Calculated Property
Vc	0.303	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, 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-Furylmethylsulfide.

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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