Chemical Properties of 5-«alpha»-Pregnan-3-«beta»,20-«beta»-diol, TFA

InChI

InChI=1S/C25H34F6O4/c1-13(34-20(32)24(26,27)28)17-6-7-18-16-5-4-14-12-15(35-21(33)25(29,30)31)8-10-22(14,2)19(16)9-11-23(17,18)3/h13-19H,4-12H2,1-3H3/t13-,14-,15-,16?,17+,18?,19?,22-,23+/m1/s1

InChI Key

ZYWWYWQPOLCWDY-ZMNIESCKSA-N

Formula

C25H34F6O4

SMILES

CC(OC(=O)C(F)(F)F)C1CCC2C3CCC4CC(OC(=O)C(F)(F)F)CCC4(C)C3CCC12C

Molecular Weight¹

512.53

• 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°	-1333.16	kJ/mol	Joback Calculated Property
ΔfH°gas	-2038.85	kJ/mol	Joback Calculated Property
ΔfusH°	39.94	kJ/mol	Joback Calculated Property
ΔvapH°	78.65	kJ/mol	Joback Calculated Property
log10WS	-7.45		Crippen Calculated Property
logPoct/wat	6.613		Crippen Calculated Property
McVol	345.170	ml/mol	McGowan Calculated Property
Pc	1009.73	kPa	Joback Calculated Property
Inp	[2504.00; 2523.00]
Inp	2504.00		NIST
Inp	2523.00		NIST
Tboil	942.81	K	Joback Calculated Property
Tc	1159.83	K	Joback Calculated Property
Tfus	594.21	K	Joback Calculated Property
Vc	1.343	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1297.92; 1464.71]	J/mol×K	[942.81; 1159.83]
Cp,gas	1297.92	J/mol×K	942.81	Joback Calculated Property
Cp,gas	1323.94	J/mol×K	978.98	Joback Calculated Property
Cp,gas	1350.26	J/mol×K	1015.15	Joback Calculated Property
Cp,gas	1377.20	J/mol×K	1051.32	Joback Calculated Property
Cp,gas	1405.06	J/mol×K	1087.49	Joback Calculated Property
Cp,gas	1434.12	J/mol×K	1123.66	Joback Calculated Property
Cp,gas	1464.71	J/mol×K	1159.83	Joback Calculated Property

Similar Compounds

Find more compounds similar to 5-«alpha»-Pregnan-3-«beta»,20-«beta»-diol, TFA.

Sources

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

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