Chemical Properties of 5-«alpha»-Pregnan-3-«beta»,20-«alpha»-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-/m0/s1

InChI Key

ZYWWYWQPOLCWDY-ZBNPBITDSA-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

• 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	0.6455		Relay (... Calculated Property
ΔfG°	-1333.16	kJ/mol	Joback Calculated Property
ΔfH°gas	-2107.49	kJ/mol	Relay (... Calculated Property
ΔfusH°	39.94	kJ/mol	Joback Calculated Property
ΔvapH°	120.11	kJ/mol	Relay (... Calculated Property
IE	9.57	eV	Relay (... Calculated Property
log10WS	-6.83		Relay (... 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	[2551.00; 2551.00]
Inp	2551.00		NIST
Inp	2551.00		NIST
Tboil	657.62	K	Relay (... Calculated Property
Tc	897.34	K	Relay (... Calculated Property
Tfus	407.31	K	Relay (... Calculated Property
Vc	1.268	m3/kmol	Relay (... 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-«alpha»-diol, TFA.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.