Chemical Properties of 7-Methoxy-8-(3-methyl-2-oxobutyl)-2H-chromen-2-one (CAS 1088-17-1)

InChI

InChI=1S/C15H16O4/c1-9(2)12(16)8-11-13(18-3)6-4-10-5-7-14(17)19-15(10)11/h4-7,9H,8H2,1-3H3

InChI Key

OMOYQLRHKFGVGN-UHFFFAOYSA-N

Formula

C15H16O4

SMILES

COc1ccc2ccc(=O)oc2c1CC(=O)C(C)C

Molecular Weight¹

260.29

CAS

1088-17-1

• 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	0.6905		Relay (1.0) Calculated Property
ΔfG°	-242.85	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-508.93	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	105.99	kJ/mol	Relay (1.0) Calculated Property
IE	8.02	eV	Relay (1.0) Calculated Property
log10WS	-3.05		Relay (1.0) Calculated Property
logPoct/wat	2.569		Crippen Calculated Property
McVol	198.170	ml/mol	McGowan Calculated Property
Pc	2007.11	kPa	Relay (1.0-beta) Calculated Property
Inp	[2243.00; 2252.10]
Inp	2252.10		NIST
Inp	2248.10		NIST
Inp	2243.00		NIST
Inp	2243.00		NIST
Tboil	663.03	K	Relay (1.0) Calculated Property
Tc	858.82	K	Relay (1.0) Calculated Property
Tfus	399.48	K	Relay (1.0) Calculated Property
Vc	0.719	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 7-Methoxy-8-(3-methyl-2-oxobutyl)-2H-chromen-2-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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