Chemical Properties of 3-Acetoxy-2-methyl-pyran-4-one

InChI

InChI=1S/C8H8O4/c1-5-8(12-6(2)9)7(10)3-4-11-5/h3-4H,1-2H3

InChI Key

NRQULFRLDJKNGP-UHFFFAOYSA-N

Formula

C8H8O4

SMILES

CC(=O)Oc1c(C)occc1=O

Molecular Weight¹

168.15

Other Names

• 3-Hydroxy-2-methyl-pyran-4-one acetate

• 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.
• 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	0.5614		Relay (1.0) Calculated Property
ΔfG°	-397.65	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-541.02	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	79.70	kJ/mol	Relay (1.0) Calculated Property
IE	8.81	eV	Relay (1.0) Calculated Property
log10WS	-1.06		Relay (1.0) Calculated Property
logPoct/wat	0.874		Crippen Calculated Property
McVol	119.000	ml/mol	McGowan Calculated Property
Pc	3491.77	kPa	Relay (1.0-beta) Calculated Property
Inp	[1381.00; 1381.00]
Inp	1381.00		NIST
Inp	1381.00		NIST
Tboil	514.15	K	Relay (1.0) Calculated Property
Tc	709.75	K	Relay (1.0) Calculated Property
Tfus	344.19	K	Relay (1.0) Calculated Property
Vc	0.448	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 3-Acetoxy-2-methyl-pyran-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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