Chemical Properties of Allopregnane-3«alpha»,20«alpha»-diol (CAS 566-58-5)

InChI

InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3

InChI Key

YWYQTGBBEZQBGO-UHFFFAOYSA-N

Formula

C21H36O2

SMILES

CC(O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C

Molecular Weight¹

320.51

CAS

566-58-5

Other Names

• Pregnane-3,20-diol, (3«alpha»,5«alpha»,20S)-
• 5«alpha»-Pregnane-3«alpha»,20«alpha»-diol
• Allopregnanediol
• 3«alpha»,20«alpha»-Dihydroxy-5«alpha»-pregnane
• 5«alpha»-Pregnanediol
• Pregnane-3,20-diol, (3«alpha»,5«alpha»,20«alpha»)-
• Pregnan-3A,20A-diol
• 5.beta.-Pregnane-3.alpha.,20.alpha.-diol
• Pregnane-3,20-diol

• 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).
• I_np : Non-polar retention indices.
• 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

Property	Value	Unit	Source
ΔfG°	-9.46	kJ/mol	Joback Calculated Property
ΔfH°gas	-576.99	kJ/mol	Joback Calculated Property
ΔfusH°	28.53	kJ/mol	Joback Calculated Property
ΔvapH°	92.28	kJ/mol	Joback Calculated Property
log10WS	-5.25		Crippen Calculated Property
logPoct/wat	4.387		Crippen Calculated Property
McVol	275.050	ml/mol	McGowan Calculated Property
Pc	1681.03	kPa	Joback Calculated Property
Inp	[2769.00; 2803.50]
Inp	2803.50		NIST
Inp	2769.00		NIST
Inp	2770.00		NIST
Tboil	893.91	K	Joback Calculated Property
Tc	1109.08	K	Joback Calculated Property
Tfus	518.07	K	Joback Calculated Property
Vc	1.024	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1035.23; 1193.29]	J/mol×K	[893.91; 1109.08]
Cp,gas	1035.23	J/mol×K	893.91	Joback Calculated Property
Cp,gas	1060.13	J/mol×K	929.77	Joback Calculated Property
Cp,gas	1085.24	J/mol×K	965.63	Joback Calculated Property
Cp,gas	1110.84	J/mol×K	1001.50	Joback Calculated Property
Cp,gas	1137.20	J/mol×K	1037.36	Joback Calculated Property
Cp,gas	1164.59	J/mol×K	1073.22	Joback Calculated Property
Cp,gas	1193.29	J/mol×K	1109.08	Joback Calculated Property

Similar Compounds

Find more compounds similar to Allopregnane-3«alpha»,20«alpha»-diol.

Sources

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

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