Chemical Properties of Pregnane-3,17,20-triol, (3«alpha»,5«beta»,20S)- (CAS 1098-45-9)

InChI

InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3

InChI Key

SCPADBBISMMJAW-UHFFFAOYSA-N

Formula

C21H36O3

SMILES

CC(O)C1(O)CCC2C3CCC4CC(O)CCC4(C)C3CCC21C

Molecular Weight¹

336.51

CAS

1098-45-9

Other Names

• 5beta-Pregnane-3alpha,17alpha,20alpha-triol
• 5«beta»-pregnane-3«alpha»,17«alpha»,20«alpha»-triol
• Pregnanetriol

• 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

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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1124.32; 1353.64]	J/mol×K	[986.33; 1209.67]
Cp,gas	1124.32	J/mol×K	986.33	Joback Calculated Property
Cp,gas	1156.05	J/mol×K	1023.55	Joback Calculated Property
Cp,gas	1189.85	J/mol×K	1060.78	Joback Calculated Property
Cp,gas	1226.10	J/mol×K	1098.00	Joback Calculated Property
Cp,gas	1265.22	J/mol×K	1135.22	Joback Calculated Property
Cp,gas	1307.60	J/mol×K	1172.45	Joback Calculated Property
Cp,gas	1353.64	J/mol×K	1209.67	Joback Calculated Property

Similar Compounds

Find more compounds similar to Pregnane-3,17,20-triol, (3«alpha»,5«beta»,20S)-.

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

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