Chemical Properties of 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5-hydroxy-3,6,7-trimethoxy- (CAS 479-90-3)

InChI

InChI=1S/C20H20O8/c1-23-11-7-6-10(8-12(11)24-2)18-20(27-5)17(22)15-13(28-18)9-14(25-3)19(26-4)16(15)21/h6-9,21H,1-5H3

InChI Key

RIGYMJVFEJNCKD-UHFFFAOYSA-N

Formula

C20H20O8

SMILES

COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC

Molecular Weight¹

388.37

CAS

479-90-3

Other Names

• Flavone, 5-hydroxy-3,3',4',6,7-pentamethoxy-
• Artemetin
• Artemisetin
• Erianthin
• 5-Hydroxy-3,6,7,3',4'-pentamethoxyflavone

• 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	1.1182		Relay (... Calculated Property
ΔfG°	-549.16	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-841.09	kJ/mol	Relay (... Calculated Property
ΔvapH°	140.00	kJ/mol	Relay (... Calculated Property
IE	7.56	eV	Relay (... Calculated Property
log10WS	-4.10		Relay (... Calculated Property
logPoct/wat	3.209		Crippen Calculated Property
McVol	272.640	ml/mol	McGowan Calculated Property
Pc	1436.01	kPa	Relay (... Calculated Property ⚠️
Inp	[3381.20; 3381.20]
Inp	3381.20		NIST
Inp	3381.20		NIST
Tboil	716.15	K	Relay (... Calculated Property
Tc	1051.00	K	Relay (... Calculated Property
Tfus	473.93	K	Relay (... Calculated Property
Vc	1.026	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5-hydroxy-3,6,7-trimethoxy-.

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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