Chemical Properties of 2-Furfurylthiol (CAS 98-02-2)

InChI

InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2

InChI Key

ZFFTZDQKIXPDAF-UHFFFAOYSA-N

Formula

C5H6OS

SMILES

SCc1ccco1

Molecular Weight¹

114.17

CAS

98-02-2

Other Names

• 2-Furanmethanethiol
• Furfuryl mercaptan
• Furfuryl thiol
• 2-Furylmethanethiol
• 2-Furylmethyl mercaptan
• «alpha»-Furfuryl mercaptan
• USAF B-58
• 2-Furanmethanthiol
• 2-Mercaptomethylfuran
• Furan-2-yl-methanethiol

• 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).
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-46.47	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	49.99	kJ/mol	Relay (1.0) Calculated Property
IE	8.59	eV	Relay (1.0) Calculated Property
logPoct/wat	1.709		Crippen Calculated Property
McVol	84.070	ml/mol	McGowan Calculated Property
I	[1417.00; 1430.00]
I	1417.00		NIST
I	1427.00		NIST
I	1430.00		NIST
Tboil	434.16	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, 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-Furfurylthiol.

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.