Chemical Properties of 4H-Pyran-4-one, 3,5-dihydroxy-2-methyl- (CAS 1073-96-7)

InChI

InChI=1S/C6H6O4/c1-3-5(8)6(9)4(7)2-10-3/h2,7-8H,1H3

InChI Key

SSSNQLHKSUJJTE-UHFFFAOYSA-N

Formula

C6H6O4

SMILES

Cc1occ(O)c(=O)c1O

Molecular Weight¹

142.11

CAS

1073-96-7

Other Names

• 3,5-Dihydroxy-2-methyl-4-pyrone
• 3,5-Dihydroxy-2-methyl-4H-pyran-4-one
• 5-Hydroxymaltol
• 2-Methyl-3,5-dihydroxy-4H-pyran-4-one
• 3,5-Dihydroxy-6-methyl-4-pyrone
• Hydroxymaltol
• 3,5-Dihydroxy-2-methyl-4H-pyran-4-one (hydroxymaltol)
• 3,5-Dihydroxy-6-methyl-4H-pyran-4-one

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6776		Relay (1.0) Calculated Property
ΔfG°	-399.02	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-505.81	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	90.32	kJ/mol	Relay (1.0) Calculated Property
IE	9.21	eV	Relay (1.0) Calculated Property
log10WS	-0.75		Relay (1.0) Calculated Property
logPoct/wat	0.359		Crippen Calculated Property
McVol	95.120	ml/mol	McGowan Calculated Property
Pc	6316.04	kPa	Relay (1.0-beta) Calculated Property
Inp	[1178.00; 1220.00]
Inp	1188.30		NIST
Inp	1187.00		NIST
Inp	1189.00		NIST
Inp	1197.00		NIST
Inp	1178.00		NIST
Inp	1178.00		NIST
Inp	1205.00		NIST
Inp	1220.00		NIST
Inp	1220.00		NIST
I	[2233.00; 2309.00]
I	2271.00		NIST
I	2295.00		NIST
I	2309.00		NIST
I	Outlier 2233.00		NIST
I	2294.00		NIST
I	2295.00		NIST
I	2271.00		NIST
I	2295.00		NIST
Tboil	530.32	K	Relay (1.0) Calculated Property
Tc	787.70	K	Relay (1.0) Calculated Property
Tfus	385.61	K	Relay (1.0) Calculated Property
Vc	0.340	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 4H-Pyran-4-one, 3,5-dihydroxy-2-methyl-.

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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.