Chemical Properties of 2-Acetyl-3-hydroxypyran-4-one

InChI

InChI=1S/C7H6O4/c1-4(8)7-6(10)5(9)2-3-11-7/h2-3,10H,1H3

InChI Key

CDKPTINNZGFVEO-UHFFFAOYSA-N

Formula

C7H6O4

SMILES

CC(=O)c1occc(=O)c1O

Molecular Weight¹

154.12

• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I : Polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
log10WS	-0.92		Relay (1.0) Calculated Property
logPoct/wat	0.548		Crippen Calculated Property
McVol	104.910	ml/mol	McGowan Calculated Property
I	[1395.00; 1395.00]
I	1395.00		NIST
I	1395.00		NIST
Tfus	389.45	K	Relay (1.0) Calculated Property

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, Ionization energy 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-Acetyl-3-hydroxypyran-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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