Chemical Properties of 2-furfuryl 2-oxo-3-butyl disulfide

InChI

InChI=1S/C9H12O2S2/c1-7(10)8(2)13-12-6-9-4-3-5-11-9/h3-5,8H,6H2,1-2H3

InChI Key

LOGIPTDAOGQBBJ-UHFFFAOYSA-N

Formula

C9H12O2S2

SMILES

CC(=O)C(C)SSCc1ccco1

Molecular Weight¹

216.32

Other Names

• 3-[(2-Furylmethyl)dithio]-2-butanone

• 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	-232.20	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	69.63	kJ/mol	Relay (1.0) Calculated Property
IE	8.46	eV	Relay (1.0) Calculated Property
logPoct/wat	3.138		Crippen Calculated Property
McVol	158.350	ml/mol	McGowan Calculated Property
Inp	[1577.00; 1604.00]
Inp	1589.00		NIST
Inp	1604.00		NIST
Inp	1577.00		NIST
Inp	1577.00		NIST
Inp	1604.00		NIST
Inp	1589.00		NIST
I	[2352.00; 2352.00]
I	2352.00		NIST
I	2352.00		NIST
I	2352.00		NIST
Tboil	558.45	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-furfuryl 2-oxo-3-butyl disulfide.

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

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