Chemical Properties of 4H-Thiopyran-4-one (CAS 1003-41-4)

InChI

InChI=1S/C5H4OS/c6-5-1-3-7-4-2-5/h1-4H

InChI Key

VNXUJPCYZSNXDG-UHFFFAOYSA-N

Formula

C5H4OS

SMILES

O=c1ccscc1

Molecular Weight¹

112.15

CAS

1003-41-4

Other Names

• Thiopyran-4-one
• 1,4-Thiapyrone
• 4-Thiapyrone
• 4-Thiopyrone
• 4H-Thiopyran, 4-oxo-

• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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 4H-Thiopyran-4-one.

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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