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_np : Non-polar retention indices.
• I_p : 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°	50.20	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
Inp	[878.00; 928.00]
Inp	900.00		NIST
Inp	901.00		NIST
Inp	903.00		NIST
Inp	903.00		NIST
Inp	903.00		NIST
Inp	915.00		NIST
Inp	883.00		NIST
Inp	891.00		NIST
Inp	911.00		NIST
Inp	911.00		NIST
Inp	907.00		NIST
Inp	928.00		NIST
Inp	915.00		NIST
Inp	912.00		NIST
Inp	915.00		NIST
Inp	918.00		NIST
Inp	918.00		NIST
Inp	883.00		NIST
Inp	913.00		NIST
Inp	883.00		NIST
Inp	901.00		NIST
Inp	888.00		NIST
Inp	889.00		NIST
Inp	887.00		NIST
Inp	881.00		NIST
Inp	894.00		NIST
Inp	892.00		NIST
Inp	907.00		NIST
Inp	907.00		NIST
Inp	914.00		NIST
Inp	908.00		NIST
Inp	918.00		NIST
Inp	909.00		NIST
Inp	909.00		NIST
Inp	909.00		NIST
Inp	910.00		NIST
Inp	909.00		NIST
Inp	913.00		NIST
Inp	911.00		NIST
Inp	878.00		NIST
Inp	883.00		NIST
Inp	918.00		NIST
Inp	896.00		NIST
Inp	911.00		NIST
Inp	922.00		NIST
Inp	881.00		NIST
Inp	888.00		NIST
Inp	880.00		NIST
Inp	916.00		NIST
Inp	885.00		NIST
Inp	907.00		NIST
Inp	913.00		NIST
Inp	911.00		NIST
Inp	878.00		NIST
Inp	912.00		NIST
Inp	890.00		NIST
Inp	892.00		NIST
Inp	890.00		NIST
Inp	906.00		NIST
Inp	911.00		NIST
Inp	910.00		NIST
Inp	912.00		NIST
Inp	880.00		NIST
Inp	912.00		NIST
Inp	883.00		NIST
Inp	912.00		NIST
Inp	913.00		NIST
Inp	910.00		NIST
Inp	911.00		NIST
Inp	916.00		NIST
Ip	[1402.00; 1472.00]
Ip	Outlier 1402.00		NIST
Ip	1417.00		NIST
Ip	1432.00		NIST
Ip	1437.00		NIST
Ip	1425.00		NIST
Ip	1424.00		NIST
Ip	1427.00		NIST
Ip	1430.00		NIST
Ip	1423.00		NIST
Ip	1430.00		NIST
Ip	1430.00		NIST
Ip	1430.00		NIST
Ip	1417.00		NIST
Ip	1421.00		NIST
Ip	1439.00		NIST
Ip	1435.00		NIST
Ip	1443.00		NIST
Ip	1425.00		NIST
Ip	1431.00		NIST
Ip	1420.00		NIST
Ip	1431.00		NIST
Ip	1431.00		NIST
Ip	1414.00		NIST
Ip	1431.00		NIST
Ip	1431.00		NIST
Ip	Outlier 1405.00		NIST
Ip	1420.00		NIST
Ip	1432.00		NIST
Ip	Outlier 1472.00		NIST
Ip	1422.00		NIST
Ip	1450.00		NIST
Ip	1448.00		NIST
Ip	1448.00		NIST
Ip	1415.00		NIST
Ip	1435.00		NIST
Ip	1434.00		NIST
Ip	1445.00		NIST
Ip	1411.00		NIST
Ip	Outlier 1461.00		NIST
Ip	1436.00		NIST
Ip	1425.00		NIST
Ip	1423.00		NIST
Ip	1431.00		NIST
Ip	1436.00		NIST
Ip	1436.00		NIST
Ip	1444.00		NIST
Ip	1421.00		NIST
Ip	Outlier 1456.00		NIST
Ip	1432.00		NIST
Ip	1450.00		NIST
Ip	1428.00		NIST
Ip	1428.00		NIST
Ip	1440.00		NIST
Ip	1439.00		NIST
Ip	1420.00		NIST
Ip	1431.00		NIST
Ip	1436.00		NIST
Ip	1432.00		NIST
Ip	1417.00		NIST
Ip	1427.00		NIST
Ip	1430.00		NIST
Tboil	428.20	K	NIST

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.
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