Chemical Properties of 2H-Pyran-2-one (CAS 504-31-4)

InChI

InChI=1S/C5H4O2/c6-5-3-1-2-4-7-5/h1-4H

InChI Key

ZPSJGADGUYYRKE-UHFFFAOYSA-N

Formula

C5H4O2

SMILES

O=c1cccco1

Molecular Weight¹

96.08

CAS

504-31-4

Other Names

• 2,4-Pentadienoic acid, 5-hydroxy-, «delta»-lactone
• 2-Pyranone
• 2-Pyrone
• 2H-Pyran, 2-oxo-
• Coumalin
• Pyran-2-one
• «alpha»-Pyrone

• 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).
• T_boilr : Boiling point at reduced pressure (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
logPoct/wat	0.640		Crippen Calculated Property
McVol	69.290	ml/mol	McGowan Calculated Property
Inp	[973.00; 983.00]
Inp	973.00		NIST
Inp	978.00		NIST
Inp	983.00		NIST
Inp	973.00		NIST
I	1505.00		NIST
Tboil	480.70	K	NIST

Cheméo can also estimate Normal melting (fusion) point, 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, Ionization energy, 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.

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to 2H-Pyran-2-one.

Sources

• 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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