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

Property	Value	Unit	Source
ΔfusH°	26.32	kJ/mol	Joback Calculated Property
log10WS	-4.18		Relay (1.0) Calculated Property
logPoct/wat	3.502		Crippen Calculated Property
McVol	280.920	ml/mol	McGowan Calculated Property
Inp	[2959.10; 2959.10]
Inp	2959.10		NIST
Inp	2959.10		NIST
Tfus	465.85	K	Relay (1.0) Calculated Property

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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[367.21; 1135.76]	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			-3.54800e+02
Coefficient B			3.43206e+00
Coefficient C			-3.23800e-03
Coefficient D			1.29650e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	367.21	J/mol×K	273.00	Calculated Property
Cp,gas	511.53	J/mol×K	353.78	Calculated Property
Cp,gas	631.55	J/mol×K	434.56	Calculated Property
Cp,gas	731.38	J/mol×K	515.33	Calculated Property
Cp,gas	815.10	J/mol×K	596.11	Calculated Property
Cp,gas	886.83	J/mol×K	676.89	Calculated Property
Cp,gas	950.66	J/mol×K	757.67	Calculated Property
Cp,gas	1010.69	J/mol×K	838.44	Calculated Property
Cp,gas	1071.03	J/mol×K	919.22	Calculated Property
Cp,gas	1135.76	J/mol×K	1000.00	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

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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