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

InChI

InChI=1S/C29H34F14O4/c1-13(46-20(44)24(30,31)26(34,35)28(38,39)40)17-6-7-18-16-5-4-14-12-15(8-10-22(14,2)19(16)9-11-23(17,18)3)47-21(45)25(32,33)27(36,37)29(41,42)43/h13-19H,4-12H2,1-3H3/t13-,14+,15+,16?,17-,18?,19?,22+,23-/m0/s1

InChI Key

KPANXDBYARJMLI-ZBNPBITDSA-N

Formula

C29H34F14O4

SMILES

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

Molecular Weight¹

712.56

• 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°	-2846.60	kJ/mol	Joback Calculated Property
ΔfH°gas	-3725.29	kJ/mol	Joback Calculated Property
ΔfusH°	45.28	kJ/mol	Joback Calculated Property
ΔvapH°	75.83	kJ/mol	Joback Calculated Property
log10WS	-10.38		Crippen Calculated Property
logPoct/wat	9.155		Crippen Calculated Property
McVol	415.690	ml/mol	McGowan Calculated Property
Pc	687.09	kPa	Joback Calculated Property
Inp	[2652.00; 2657.00]
Inp	2652.00		NIST
Inp	2657.00		NIST
Inp	2652.00		NIST
Tboil	1015.57	K	Joback Calculated Property
Tc	1247.63	K	Joback Calculated Property
Tfus	653.69	K	Joback Calculated Property
Vc	1.667	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1620.11; 1839.38]	J/mol×K	[1015.57; 1247.63]
Cp,gas	1620.11	J/mol×K	1015.57	Joback Calculated Property
Cp,gas	1651.06	J/mol×K	1054.25	Joback Calculated Property
Cp,gas	1683.58	J/mol×K	1092.92	Joback Calculated Property
Cp,gas	1718.17	J/mol×K	1131.60	Joback Calculated Property
Cp,gas	1755.33	J/mol×K	1170.28	Joback Calculated Property
Cp,gas	1795.57	J/mol×K	1208.96	Joback Calculated Property
Cp,gas	1839.38	J/mol×K	1247.63	Joback Calculated Property

Similar Compounds

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

Sources

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

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