Chemical Properties of Furan, 2-[(methyldithio)methyl]- (CAS 57500-00-2)

InChI

InChI=1S/C6H8OS2/c1-8-9-5-6-3-2-4-7-6/h2-4H,5H2,1H3

InChI Key

CLSLQQCDHOZMDT-UHFFFAOYSA-N

Formula

C6H8OS2

SMILES

CSSCc1ccco1

Molecular Weight¹

160.26

CAS

57500-00-2

Other Names

• Furfuryl methyl disulfide
• 2-Furfuryl methyl disulfide
• 2-Furfuryl methyl disulphide
• 2-[(Methyldithio)methyl]furan
• Furfuryl methyl disulphide

• 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 : 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	-27.36	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	59.77	kJ/mol	Relay (1.0) Calculated Property
IE	8.50	eV	Relay (1.0) Calculated Property
logPoct/wat	2.791		Crippen Calculated Property
McVol	114.510	ml/mol	McGowan Calculated Property
Inp	[1185.00; 1237.00]
Inp	1199.00		NIST
Inp	1188.00		NIST
Inp	1194.00		NIST
Inp	1196.00		NIST
Inp	1226.00		NIST
Inp	1226.00		NIST
Inp	1237.00		NIST
Inp	1185.00		NIST
Inp	1199.00		NIST
Inp	1188.00		NIST
I	[1770.00; 1820.00]
I	1804.00		NIST
I	1806.00		NIST
I	1818.00		NIST
I	1813.00		NIST
I	1806.00		NIST
I	Outlier 1770.00		NIST
I	1820.00		NIST
I	1804.00		NIST
Tboil	489.80	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 Furan, 2-[(methyldithio)methyl]-.

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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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