Chemical Properties of Smilagenin (CAS 126-18-1)

InChI

InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16?,17?,18-,19+,20?,21?,22?,23?,24?,25?,26?,27?/m0/s1

InChI Key

GMBQZIIUCVWOCD-NCYQLCQRSA-N

Formula

C27H44O3

SMILES

CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C

Molecular Weight¹

416.64

CAS

126-18-1

Other Names

• Spirostan-3-ol, (3«beta»,5«beta»,25R)-
• (25R)-Spirostan-3«beta»-ol
• Isosarsapogenin
• Isosarsasapogenin
• 5«beta»-Spirostan-3«beta»-ol, (25R)-
• (25R)-5«beta»-spirostan-3«beta»-ol

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• 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).
• P_c : Critical Pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1428.95; 1717.59]	J/mol×K	[1006.27; 1247.23]
Cp,gas	1428.95	J/mol×K	1006.27	Joback Calculated Property
Cp,gas	1469.35	J/mol×K	1046.43	Joback Calculated Property
Cp,gas	1512.10	J/mol×K	1086.59	Joback Calculated Property
Cp,gas	1557.75	J/mol×K	1126.75	Joback Calculated Property
Cp,gas	1606.85	J/mol×K	1166.91	Joback Calculated Property
Cp,gas	1659.94	J/mol×K	1207.07	Joback Calculated Property
Cp,gas	1717.59	J/mol×K	1247.23	Joback Calculated Property

Similar Compounds

Find more compounds similar to Smilagenin.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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