Chemical Properties of Furan, 2-[(methylthio)methyl]- (CAS 1438-91-1)

InChI

InChI=1S/C6H8OS/c1-8-5-6-3-2-4-7-6/h2-4H,5H2,1H3

InChI Key

SKSFHXVDHVKIBN-UHFFFAOYSA-N

Formula

C6H8OS

SMILES

CSCc1ccco1

Molecular Weight¹

128.19

CAS

1438-91-1

Other Names

• 2-(Methylthio)methylfuran
• 2-Furfuryl methyl sulfide
• 2-Furfuryl methyl sulphide
• 2-[(Methylsulfanyl)methyl]furan
• Furfuryl methyl sulfide
• Methyl 2-furfuryl sulfide

• 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	-60.56	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	49.11	kJ/mol	Relay (1.0) Calculated Property
IE	8.22	eV	Relay (1.0) Calculated Property
logPoct/wat	2.143		Crippen Calculated Property
McVol	98.160	ml/mol	McGowan Calculated Property
Inp	[970.00; 999.00]
Inp	988.00		NIST
Inp	990.00		NIST
Inp	992.00		NIST
Inp	984.00		NIST
Inp	975.00		NIST
Inp	981.00		NIST
Inp	995.00		NIST
Inp	995.00		NIST
Inp	976.00		NIST
Inp	990.00		NIST
Inp	972.00		NIST
Inp	978.00		NIST
Inp	970.00		NIST
Inp	995.00		NIST
Inp	999.00		NIST
Inp	975.00		NIST
Inp	986.00		NIST
Inp	982.00		NIST
Inp	998.00		NIST
Inp	980.00		NIST
Inp	972.00		NIST
Inp	998.00		NIST
Inp	975.00		NIST
Inp	990.00		NIST
Inp	988.00		NIST
I	[1450.00; 1516.00]
I	1492.00		NIST
I	1493.00		NIST
I	1493.00		NIST
I	1485.00		NIST
I	1476.00		NIST
I	1480.00		NIST
I	1503.00		NIST
I	1485.00		NIST
I	1460.00		NIST
I	1506.00		NIST
I	1506.00		NIST
I	1502.00		NIST
I	1516.00		NIST
I	1516.00		NIST
I	1516.00		NIST
I	Outlier 1450.00		NIST
I	1465.00		NIST
I	1481.00		NIST
I	1516.00		NIST
I	1492.00		NIST
I	1481.00		NIST
Tboil	447.04	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-[(methylthio)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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