Chemical Properties of Shinflavanone (CAS 157414-03-4)

InChI

InChI=1S/C25H26O4/c1-15(2)5-6-16-13-17(7-9-20(16)26)23-14-21(27)18-8-10-22-19(24(18)28-23)11-12-25(3,4)29-22/h5,7-13,23,26H,6,14H2,1-4H3

InChI Key

NEIURIYDQMKXIG-UHFFFAOYSA-N

Formula

C25H26O4

SMILES

CC(C)=CCc1cc(C2CC(=O)c3ccc4c(c3O2)C=CC(C)(C)O4)ccc1O

Molecular Weight¹

390.47

CAS

157414-03-4

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	54.17	kJ/mol	Joback Calculated Property
logPoct/wat	5.792		Crippen Calculated Property
McVol	304.450	ml/mol	McGowan Calculated Property
Inp	[3328.90; 3328.90]
Inp	3328.90		NIST
Inp	3328.90		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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, Log10 of Water solubility in mol/l 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	[408.57; 1028.69]	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			-1.35109e+02
Coefficient B			2.50178e+00
Coefficient C			-2.06858e-03
Coefficient D			7.30600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	408.57	J/mol×K	273.00	Calculated Property
Cp,gas	523.41	J/mol×K	353.78	Calculated Property
Cp,gas	621.38	J/mol×K	434.56	Calculated Property
Cp,gas	704.78	J/mol×K	515.33	Calculated Property
Cp,gas	775.92	J/mol×K	596.11	Calculated Property
Cp,gas	837.12	J/mol×K	676.89	Calculated Property
Cp,gas	890.69	J/mol×K	757.67	Calculated Property
Cp,gas	938.93	J/mol×K	838.44	Calculated Property
Cp,gas	984.16	J/mol×K	919.22	Calculated Property
Cp,gas	1028.69	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Shinflavanone.

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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