Chemical Properties of Stigmasta-7,22-dien-3-ol, acetate, (3«beta»,5«alpha»,22E)- (CAS 4651-46-1)

InChI

InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-10,12,20-21,23-25,27-29H,8,11,13-19H2,1-7H3/b10-9+/t21-,23+,24+,25+,27-,28+,29+,30+,31-/m0/s1

InChI Key

VQLULFBGTFJDEB-KPZAYUPNSA-N

Formula

C31H50O2

SMILES

CCC(C=CC(C)C1CCC2C3=CCC4CC(OC(C)=O)CCC4(C)C3CCC21C)C(C)C

Molecular Weight¹

454.73

CAS

4651-46-1

Other Names

• 5«alpha»-Stigmasta-7,22-dien-3«beta»-ol, acetate
• «alpha»-Spinasterol acetate
• «alpha»-Spinosterol acetate
• Spinasteryl acetate
• Spinasterol acetate

• 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

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	[541.28; 1525.93]	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			-3.05769e+02
Coefficient B			3.87624e+00
Coefficient C			-3.12944e-03
Coefficient D			1.08490e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	541.28	J/mol×K	273.00	Calculated Property
Cp,gas	721.92	J/mol×K	353.78	Calculated Property
Cp,gas	876.74	J/mol×K	434.56	Calculated Property
Cp,gas	1009.18	J/mol×K	515.33	Calculated Property
Cp,gas	1122.67	J/mol×K	596.11	Calculated Property
Cp,gas	1220.64	J/mol×K	676.89	Calculated Property
Cp,gas	1306.52	J/mol×K	757.67	Calculated Property
Cp,gas	1383.74	J/mol×K	838.44	Calculated Property
Cp,gas	1455.73	J/mol×K	919.22	Calculated Property
Cp,gas	1525.93	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Stigmasta-7,22-dien-3-ol, acetate, (3«beta»,5«alpha»,22E)-.

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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