Chemical Properties of 8-(2,3-Dihydroxy-3-methylbutyl)-7-methoxy-2H-chromen-2-one (CAS 5673-37-0)

InChI

InChI=1S/C15H18O5/c1-15(2,18)12(16)8-10-11(19-3)6-4-9-5-7-13(17)20-14(9)10/h4-7,12,16,18H,8H2,1-3H3

InChI Key

KGGUASRIGLRPAX-UHFFFAOYSA-N

Formula

C15H18O5

SMILES

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

Molecular Weight¹

278.30

CAS

5673-37-0

• 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	0.9467		Relay (1.0) Calculated Property
ΔfG°	-385.21	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-726.23	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	140.91	kJ/mol	Relay (1.0) Calculated Property
IE	8.43	eV	Relay (1.0) Calculated Property
log10WS	-2.00		Relay (1.0) Calculated Property
logPoct/wat	1.476		Crippen Calculated Property
McVol	208.340	ml/mol	McGowan Calculated Property
Pc	1999.71	kPa	Relay (1.0-beta) Calculated Property
Inp	[2432.00; 2445.90]
Inp	2445.90		NIST
Inp	2432.00		NIST
Tboil	695.18	K	Relay (1.0) Calculated Property
Tc	919.03	K	Relay (1.0) Calculated Property
Tfus	435.72	K	Relay (1.0) Calculated Property
Vc	0.772	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 8-(2,3-Dihydroxy-3-methylbutyl)-7-methoxy-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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