Chemical Properties of (S)-8-((3,3-Dimethyloxiran-2-yl)methyl)-7-methoxy-2H-chromen-2-one (CAS 23971-42-8)

InChI

InChI=1S/C15H16O4/c1-15(2)12(19-15)8-10-11(17-3)6-4-9-5-7-13(16)18-14(9)10/h4-7,12H,8H2,1-3H3/t12-/m1/s1

InChI Key

LSZONYLDFHGRDP-GFCCVEGCSA-N

Formula

C15H16O4

SMILES

COc1ccc2ccc(=O)oc2c1CC1OC1(C)C

Molecular Weight¹

260.29

CAS

23971-42-8

• 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	0.6585		Relay (1.0) Calculated Property
ΔfG°	-228.58	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-465.54	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	108.57	kJ/mol	Relay (1.0) Calculated Property
IE	8.25	eV	Relay (1.0) Calculated Property
log10WS	-2.67		Relay (1.0) Calculated Property
logPoct/wat	2.521		Crippen Calculated Property
McVol	191.610	ml/mol	McGowan Calculated Property
Pc	1972.44	kPa	Relay (1.0-beta) Calculated Property
Inp	[2257.80; 2257.80]
Inp	2257.80		NIST
Inp	2257.80		NIST
Tboil	660.31	K	Relay (1.0) Calculated Property
Tc	867.09	K	Relay (1.0) Calculated Property
Tfus	376.22	K	Relay (1.0) Calculated Property
Vc	0.736	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to (S)-8-((3,3-Dimethyloxiran-2-yl)methyl)-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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