Chemical Properties of 5-«alpha»-Pregnane-20-«beta»,21-diol, diacetate

InChI

InChI=1S/C25H40O4/c1-16(26)28-15-23(29-17(2)27)22-11-10-20-19-9-8-18-7-5-6-13-24(18,3)21(19)12-14-25(20,22)4/h18-23H,5-15H2,1-4H3/t18-,19?,20?,21?,22?,23-,24+,25+/m0/s1

InChI Key

RZMRLFZKLOVKNA-AOFMYBHBSA-N

Formula

C25H40O4

SMILES

CC(=O)OCC(OC(C)=O)C1CCC2C3CCC4CCCCC4(C)C3CCC12C

Molecular Weight¹

404.58

• 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°	-162.27	kJ/mol	Joback Calculated Property
ΔfH°gas	-824.35	kJ/mol	Joback Calculated Property
ΔfusH°	35.21	kJ/mol	Joback Calculated Property
ΔvapH°	86.45	kJ/mol	Joback Calculated Property
log10WS	-6.01		Crippen Calculated Property
logPoct/wat	5.530		Crippen Calculated Property
McVol	334.550	ml/mol	McGowan Calculated Property
Pc	1203.96	kPa	Joback Calculated Property
Inp	[2865.00; 2865.00]
Inp	2865.00		NIST
Inp	2865.00		NIST
Tboil	958.32	K	Joback Calculated Property
Tc	1191.49	K	Joback Calculated Property
Tfus	590.07	K	Joback Calculated Property
Vc	1.258	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1255.70; 1443.35]	J/mol×K	[958.32; 1191.49]
Cp,gas	1255.70	J/mol×K	958.32	Joback Calculated Property
Cp,gas	1285.02	J/mol×K	997.18	Joback Calculated Property
Cp,gas	1314.70	J/mol×K	1036.04	Joback Calculated Property
Cp,gas	1345.04	J/mol×K	1074.90	Joback Calculated Property
Cp,gas	1376.39	J/mol×K	1113.76	Joback Calculated Property
Cp,gas	1409.05	J/mol×K	1152.62	Joback Calculated Property
Cp,gas	1443.35	J/mol×K	1191.49	Joback Calculated Property

Similar Compounds

Find more compounds similar to 5-«alpha»-Pregnane-20-«beta»,21-diol, diacetate.

Sources

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

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