Chemical Properties of 7H-Furo[3,2-g][1]benzopyran-7-one, 4,9-dimethoxy- (CAS 482-27-9)

InChI

InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3

InChI Key

DFMAXQKDIGCMTL-UHFFFAOYSA-N

Formula

C13H10O5

SMILES

COc1c2ccoc2c(OC)c2oc(=O)ccc12

Molecular Weight¹

246.22

CAS

482-27-9

Other Names

• Isopimpinellin
• 5,8-Dimethoxypsoralen
• 5,8-Dimethoxypsoralene
• 5,8-Dimethoxy-6,7-furanocoumarin

• 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	0.7221		Relay (... Calculated Property
ΔfG°	-316.24	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-479.34	kJ/mol	Relay (... Calculated Property
ΔvapH°	115.77	kJ/mol	Relay (... Calculated Property
IE	8.17	eV	Relay (... Calculated Property
log10WS	-3.39		Relay (... Calculated Property
logPoct/wat	2.556		Crippen Calculated Property
McVol	165.000	ml/mol	McGowan Calculated Property
Pc	2467.00	kPa	Relay (... Calculated Property ⚠️
Inp	[2240.00; 2250.00]
Inp	2250.00		NIST
Inp	2240.00		NIST
Inp	2250.00		NIST
Inp	2240.00		NIST
Tboil	673.58	K	Relay (... Calculated Property
Tc	918.92	K	Relay (... Calculated Property
Tfus	428.93	K	Relay (... Calculated Property
Vc	0.656	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 7H-Furo[3,2-g][1]benzopyran-7-one, 4,9-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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