Chemical Properties of Isomaltol (CAS 3420-59-5)

InChI

InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3

InChI Key

HPIGCVXMBGOWTF-UHFFFAOYSA-N

Formula

C6H6O3

SMILES

CC(=O)c1occc1O

Molecular Weight¹

126.11

CAS

3420-59-5

Other Names

• Ethanone, 1-(3-hydroxy-2-furanyl)-
• Ketone, 3-hydroxy-2-furyl methyl
• 3-hydroxyfuran-2-yl methyl ketone
• 2-Acetyl-3-hydroxyfuran

• 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.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔvapH°	54.39	kJ/mol	Relay (1.0) Calculated Property
IE	8.82	eV	Relay (1.0) Calculated Property
logPoct/wat	1.188		Crippen Calculated Property
McVol	89.250	ml/mol	McGowan Calculated Property
Inp	[978.00; 995.00]
Inp	978.00		NIST
Inp	995.00		NIST
Inp	981.00		NIST
Inp	989.00		NIST
Inp	978.00		NIST
Tboil	493.03	K	Relay (1.0) Calculated Property
Tfus	322.92	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation 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 Isomaltol.

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.
These property values are available through the Cheméo API. A free account gives you an access key.