Chemical Properties of Pregnane-3,20-diol, (3«alpha»,5«beta»,20S)- (CAS 80-92-2)

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/t13-,14-,15-,16?,17?,18?,19?,20?,21?/m0/s1

InChI Key

YWYQTGBBEZQBGO-ODPPKPKISA-N

Formula

C21H36O2

SMILES

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

Molecular Weight¹

320.51

CAS

80-92-2

Other Names

• 3«alpha»,20«alpha»-Dihydroxy-5«beta»-pregnane
• 5«beta»-Pregnane-3«alpha»,20«alpha»-diol
• 5«beta»-Pregnane, 3«alpha»,20«alpha»-dihydroxy-
• 5beta-Pregnane-3alpha,20alpha-diol
• 5«beta»-Pregnan-3«alpha»,20«alpha»-diol
• Pregnanediol
• Pregnandiol
• NSC 1612
• 5B-Pregnan-3A,20A-diol

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.6875		Relay (... Calculated Property
ΔfG°	-9.46	kJ/mol	Joback Calculated Property
ΔfH°gas	-571.89	kJ/mol	Relay (... Calculated Property
ΔfusH°	28.53	kJ/mol	Joback Calculated Property
ΔvapH°	140.87	kJ/mol	Relay (... Calculated Property
IE	8.84	eV	Relay (... Calculated Property
log10WS	-4.83		Relay (... 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	[2780.40; 2783.00]
Inp	2780.40		NIST
Inp	2782.00		NIST
Inp	2783.00		NIST
Inp	2782.00		NIST
Inp	2780.40		NIST
Tboil	659.06	K	Relay (... Calculated Property
Tc	947.57	K	Relay (... Calculated Property
Tfus	[469.00; 479.00]	K
Tfus	469.00 ± 4.00	K	NIST
Tfus	479.00 ± 8.00	K	NIST
Vc	1.001	m3/kmol	Relay (... 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 Pregnane-3,20-diol, (3«alpha»,5«beta»,20S)-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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