Chemical Properties of 4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-, (S)- (CAS 2957-21-3)

InChI

InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3

InChI Key

DJOJDHGQRNZXQQ-UHFFFAOYSA-N

Formula

C16H14O5

SMILES

COc1cc(O)c2c(c1)OC(c1ccc(O)cc1)CC2=O

Molecular Weight¹

286.28

CAS

2957-21-3

Other Names

• Flavanone, 4',5-dihydroxy-7-methoxy-, (S)-(-)-
• Sakuranetin
• 4',5-dihydroxy-7-methoxyflavone

• 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).
• 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
ΔfG°	-284.90	kJ/mol	Joback Calculated Property
ΔfH°gas	-613.35	kJ/mol	Joback Calculated Property
ΔfusH°	40.78	kJ/mol	Joback Calculated Property
ΔvapH°	94.37	kJ/mol	Joback Calculated Property
log10WS	-3.44		Crippen Calculated Property
logPoct/wat	2.813		Crippen Calculated Property
McVol	202.970	ml/mol	McGowan Calculated Property
Pc	3628.97	kPa	Joback Calculated Property
Inp	[2877.30; 2877.30]
Inp	2877.30		NIST
Inp	2877.30		NIST
Tboil	918.24	K	Joback Calculated Property
Tc	1187.19	K	Joback Calculated Property
Tfus	702.84	K	Joback Calculated Property
Vc	0.642	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[640.24; 720.28]	J/mol×K	[918.24; 1187.19]
Cp,gas	640.24	J/mol×K	918.24	Joback Calculated Property
Cp,gas	654.09	J/mol×K	963.06	Joback Calculated Property
Cp,gas	667.49	J/mol×K	1007.89	Joback Calculated Property
Cp,gas	680.63	J/mol×K	1052.71	Joback Calculated Property
Cp,gas	693.68	J/mol×K	1097.54	Joback Calculated Property
Cp,gas	706.84	J/mol×K	1142.36	Joback Calculated Property
Cp,gas	720.28	J/mol×K	1187.19	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-, (S)-.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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