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_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	40.78	kJ/mol	Joback Calculated Property
log10WS	-4.17		Relay (1.0) Calculated Property
logPoct/wat	2.813		Crippen Calculated Property
McVol	202.970	ml/mol	McGowan Calculated Property
Inp	[2877.30; 2877.30]
Inp	2877.30		NIST
Inp	2877.30		NIST
Tfus	438.84	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[640.31; 720.36]	J/mol×K	[918.44; 1187.44]
Cp,gas	640.31	J/mol×K	918.44	Joback Calculated Property
Cp,gas	654.16	J/mol×K	963.27	Joback Calculated Property
Cp,gas	667.56	J/mol×K	1008.11	Joback Calculated Property
Cp,gas	680.70	J/mol×K	1052.94	Joback Calculated Property
Cp,gas	693.75	J/mol×K	1097.78	Joback Calculated Property
Cp,gas	706.91	J/mol×K	1142.61	Joback Calculated Property
Cp,gas	720.36	J/mol×K	1187.44	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

• 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
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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