Chemical Properties of 2H-1-Benzopyran-2-one, 6,7-dimethoxy-4-methyl- (CAS 4281-40-7)

InChI

InChI=1S/C12H12O4/c1-7-4-12(13)16-9-6-11(15-3)10(14-2)5-8(7)9/h4-6H,1-3H3

InChI Key

GBYDSYPGGDKWGZ-UHFFFAOYSA-N

Formula

C12H12O4

SMILES

COc1cc2oc(=O)cc(C)c2cc1OC

Molecular Weight¹

220.22

CAS

4281-40-7

Other Names

• Coumarin, 6,7-dimethoxy-4-methyl-
• 4-Methyl-6,7-dimethoxycoumarin
• 6,7-Dimethoxy-4-methylcoumarin

• 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	0.6764		Relay (... Calculated Property
ΔfG°	-280.65	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-487.12	kJ/mol	Relay (... Calculated Property
ΔvapH°	101.38	kJ/mol	Relay (... Calculated Property
IE	7.98	eV	Relay (... Calculated Property
log10WS	-3.17		Relay (... Calculated Property
logPoct/wat	2.119		Crippen Calculated Property
McVol	160.200	ml/mol	McGowan Calculated Property
Pc	2555.46	kPa	Relay (... Calculated Property ⚠️
Inp	[2166.00; 2166.00]
Inp	2166.00		NIST
Inp	2166.00		NIST
Tboil	638.40	K	Relay (... Calculated Property
Tc	840.41	K	Relay (... Calculated Property
Tfus	429.40	K	Relay (... Calculated Property
Vc	0.609	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 2H-1-Benzopyran-2-one, 6,7-dimethoxy-4-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

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