Chemical Properties of 3«alpha»,11«beta»,21-trihydroxy-5«alpha»-pregnane-20-one

InChI

InChI=1S/C19H30O4/c20-9-18(23)14-6-5-13-15-3-1-10-7-11(21)2-4-12(10)19(15)17(22)8-16(13)14/h10-17,19-22H,1-9H2/t10-,11+,12?,13?,14?,15?,16?,17-,19?/m1/s1

InChI Key

YIURNAFXNWMMCO-ITRQNZALSA-N

Formula

C19H30O4

SMILES

O=C(CO)C1CCC2C1CC(O)C1C3CCC(O)CC3CCC21

Molecular Weight¹

322.44

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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	[340.07; 1005.73]	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			-1.88029e+02
Coefficient B			2.30590e+00
Coefficient C			-1.45410e-03
Coefficient D			3.41960e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	340.07	J/mol×K	273.00	Calculated Property
Cp,gas	460.90	J/mol×K	353.78	Calculated Property
Cp,gas	567.48	J/mol×K	434.56	Calculated Property
Cp,gas	660.91	J/mol×K	515.33	Calculated Property
Cp,gas	742.27	J/mol×K	596.11	Calculated Property
Cp,gas	812.63	J/mol×K	676.89	Calculated Property
Cp,gas	873.07	J/mol×K	757.67	Calculated Property
Cp,gas	924.68	J/mol×K	838.44	Calculated Property
Cp,gas	968.54	J/mol×K	919.22	Calculated Property
Cp,gas	1005.73	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008992; 0.0000428]	Pa×s	[569.24; 848.35]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.62711e+01
Coefficient B			5.26948e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			569.24
Temperature range, max.			848.35
η	0.0008992	Pa×s	569.24	Calculated Property
η	0.0005574	Pa×s	600.25	Calculated Property
η	0.0003621	Pa×s	631.26	Calculated Property
η	0.0002450	Pa×s	662.28	Calculated Property
η	0.0001716	Pa×s	693.29	Calculated Property
η	0.0001239	Pa×s	724.30	Calculated Property
η	0.0000919	Pa×s	755.31	Calculated Property
η	0.0000698	Pa×s	786.33	Calculated Property
η	0.0000541	Pa×s	817.34	Calculated Property
η	0.0000428	Pa×s	848.35	Calculated Property

Similar Compounds

Find more compounds similar to 3«alpha»,11«beta»,21-trihydroxy-5«alpha»-pregnane-20-one.

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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