Chemical Properties of 4'-O-Methylglabridin (CAS 68978-09-6)

InChI

InChI=1S/C21H22O4/c1-21(2)9-8-17-19(25-21)7-4-13-10-14(12-24-20(13)17)16-6-5-15(23-3)11-18(16)22/h4-9,11,14,22H,10,12H2,1-3H3

InChI Key

ZZAIPFIGEGQNHP-UHFFFAOYSA-N

Formula

C21H22O4

SMILES

COc1ccc(C2COc3c(ccc4c3C=CC(C)(C)O4)C2)c(O)c1

Molecular Weight¹

338.40

CAS

68978-09-6

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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	0.7936		Relay (1.0) Calculated Property
ΔfG°	2.15	kJ/mol	Joback Calculated Property
ΔfH°gas	-434.52	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	46.59	kJ/mol	Joback Calculated Property
ΔvapH°	135.93	kJ/mol	Relay (1.0) Calculated Property
IE	7.12	eV	Relay (1.0) Calculated Property
log10WS	-4.94		Relay (1.0) Calculated Property
logPoct/wat	4.304		Crippen Calculated Property
McVol	256.690	ml/mol	McGowan Calculated Property
Pc	2210.37	kPa	Joback Calculated Property
Inp	[3046.70; 3046.70]
Inp	3046.70		NIST
Inp	3046.70		NIST
Tboil	691.82	K	Relay (1.0) Calculated Property
Tc	1003.20	K	Relay (1.0) Calculated Property
Tfus	400.74	K	Relay (1.0) Calculated Property
Vc	0.956	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[839.80; 976.81]	J/mol×K	[931.52; 1190.83]
Cp,gas	839.80	J/mol×K	931.52	Joback Calculated Property
Cp,gas	860.34	J/mol×K	974.74	Joback Calculated Property
Cp,gas	881.36	J/mol×K	1017.96	Joback Calculated Property
Cp,gas	903.18	J/mol×K	1061.17	Joback Calculated Property
Cp,gas	926.14	J/mol×K	1104.39	Joback Calculated Property
Cp,gas	950.57	J/mol×K	1147.61	Joback Calculated Property
Cp,gas	976.81	J/mol×K	1190.83	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4'-O-Methylglabridin.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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