Chemical Properties of 5,6,7,8,3',4'-Hexamethoxyflavanone (CAS 67549-69-3)

InChI

InChI=1S/C21H24O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-9,14H,10H2,1-6H3

InChI Key

LTRBUBSPQISFFL-UHFFFAOYSA-N

Formula

C21H24O8

SMILES

COc1ccc(C2CC(=O)c3c(OC)c(OC)c(OC)c(OC)c3O2)cc1OC

Molecular Weight¹

404.41

CAS

67549-69-3

• 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°	46.16	kJ/mol	Joback Calculated Property
log10WS	-3.58		Relay (1.0) Calculated Property
logPoct/wat	3.445		Crippen Calculated Property
McVol	291.030	ml/mol	McGowan Calculated Property
Inp	[3034.80; 3034.80]
Inp	3034.80		NIST
Inp	3034.80		NIST
Tfus	433.02	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[442.13; 955.57]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			1.67470e+02
Coefficient B			1.01542e+00
Coefficient C			3.83800e-05
Coefficient D			-2.65700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	442.13	J/mol×K	273.00	Calculated Property
Cp,gas	519.74	J/mol×K	353.78	Calculated Property
Cp,gas	594.17	J/mol×K	434.56	Calculated Property
Cp,gas	664.58	J/mol×K	515.33	Calculated Property
Cp,gas	730.13	J/mol×K	596.11	Calculated Property
Cp,gas	789.98	J/mol×K	676.89	Calculated Property
Cp,gas	843.29	J/mol×K	757.67	Calculated Property
Cp,gas	889.22	J/mol×K	838.44	Calculated Property
Cp,gas	926.92	J/mol×K	919.22	Calculated Property
Cp,gas	955.57	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 5,6,7,8,3',4'-Hexamethoxyflavanone.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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