Chemical Properties of sitosterol (CAS 5779-62-4)

InChI

InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1

InChI Key

KZJWDPNRJALLNS-YYRRVRNASA-N

Formula

C29H50O

SMILES

CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C

Molecular Weight¹

414.71

CAS

5779-62-4

Other Names

• (-)-«beta»-Sitosterol
• (24R)-Ethylcholest-5-en-3«beta»-ol
• (24R)-Stigmast-5-en-3«beta»-ol
• .beta.-sitosterol
• 22,23-Dihydrostigmasterol
• 24«alpha»-Ethylcholesterol
• 5-Cholesten-24«beta»-ethyl-3«beta»-ol
• Angelicin
• Angelicin (steroid)
• Azuprostat
• Cinchol
• Cupreol
• Harzol
• NSC 18173
• NSC 8096
• Nimbosterol
• Phytosterol
• Prostasal
• Quebrachol
• Rhamnol
• SKF 14463
• Sito-Lande
• Sitosterol (24«beta»-ethylcholest-5-en-3«beta»-ol)
• Sitosterol, «beta»
• Stigmast-5-en-3-ol, (3«beta»)-
• Stigmast-5-en-3«beta»-ol
• Stigmasterol, 22,23-dihydro-
• Triastonal
• stigmast-5-en-3.beta.-ol
• «DELTA»5-Stigmasten-3«beta»-ol
• «alpha»-Dihydrofucosterol
• «alpha»-Phytosterol
• «beta»-Sitosterin

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation 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	[509.02; 1463.89]	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			-3.09887e+02
Coefficient B			3.75502e+00
Coefficient C			-3.06184e-03
Coefficient D			1.08060e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	509.02	J/mol×K	273.00	Calculated Property
Cp,gas	683.19	J/mol×K	353.78	Calculated Property
Cp,gas	832.36	J/mol×K	434.56	Calculated Property
Cp,gas	959.96	J/mol×K	515.33	Calculated Property
Cp,gas	1069.40	J/mol×K	596.11	Calculated Property
Cp,gas	1164.11	J/mol×K	676.89	Calculated Property
Cp,gas	1247.49	J/mol×K	757.67	Calculated Property
Cp,gas	1322.97	J/mol×K	838.44	Calculated Property
Cp,gas	1393.97	J/mol×K	919.22	Calculated Property
Cp,gas	1463.89	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to sitosterol.

Mixtures

• sitosterol + Methyl Alcohol
• sitosterol + Ethanol
• sitosterol + Acetone
• sitosterol + Ethyl Acetate
• n-Hexane + sitosterol

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
• ss-Sitosterol Solubility in Selected Organic Solvents
• 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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