Chemical Properties of 2H-1-Benzopyran-2-one, 5,7-dimethoxy- (CAS 487-06-9)

InChI

InChI=1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3

InChI Key

NXJCRELRQHZBQA-UHFFFAOYSA-N

Formula

C11H10O4

SMILES

COc1cc(OC)c2ccc(=O)oc2c1

Molecular Weight¹

206.19

CAS

487-06-9

Other Names

• Coumarin, 5,7-dimethoxy-
• Citraptene
• Citropten
• Citroptene
• Limetin
• Limettin
• 5,7-Dimethoxycoumarin
• 5,7-Dimethoxy-2H-chromen-2-one
• 5,7-Dimethoxy-2H-1-benzo-pyran-2-one
• 5,7-Dimethyloxy-2H-1-benzopyran-2-one
• NSC 102793
• 5,7-dimethoxy-2-benzopyrone

• 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	0.6455		Relay (... Calculated Property
ΔfG°	-278.06	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-469.98	kJ/mol	Relay (... Calculated Property
ΔvapH°	101.59	kJ/mol	Relay (... Calculated Property
IE	8.16	eV	Relay (... Calculated Property
log10WS	-3.21		Relay (... Calculated Property
logPoct/wat	1.810		Crippen Calculated Property
McVol	146.110	ml/mol	McGowan Calculated Property
Pc	2925.24	kPa	Relay (... Calculated Property ⚠️
Inp	[1916.00; 1992.80]
Inp	1916.00		NIST
Inp	1992.80		NIST
Inp	1916.00		NIST
Inp	1992.80		NIST
Inp	1916.00		NIST
Tboil	636.07	K	Relay (... Calculated Property
Tc	828.47	K	Relay (... Calculated Property
Tfus	382.73	K	Relay (... Calculated Property
Vc	0.554	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 2H-1-Benzopyran-2-one, 5,7-dimethoxy-.

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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