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

InChI

InChI=1S/C25H32F6O4/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/h4,13,15-19H,5-12H2,1-3H3/t13-,15+,16?,17-,18?,19?,22+,23-/m0/s1

InChI Key

CEUTXEHQJLYLFE-ZZNMDPQCSA-N

Formula

C25H32F6O4

SMILES

CC(OC(=O)C(F)(F)F)C1CCC2C3CC=C4CC(OC(=O)C(F)(F)F)CCC4(C)C3CCC12C

Molecular Weight¹

510.51

• 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	0.6181		Relay (... Calculated Property
ΔfG°	-1305.12	kJ/mol	Joback Calculated Property
ΔfH°gas	-2006.62	kJ/mol	Relay (... Calculated Property
ΔfusH°	39.70	kJ/mol	Joback Calculated Property
ΔvapH°	122.98	kJ/mol	Relay (... Calculated Property
IE	9.04	eV	Relay (... Calculated Property
log10WS	-6.66		Relay (... Calculated Property
logPoct/wat	6.534		Crippen Calculated Property
McVol	340.870	ml/mol	McGowan Calculated Property
Pc	1045.30	kPa	Joback Calculated Property
Inp	[2517.00; 2535.00]
Inp	2517.00		NIST
Inp	2529.00		NIST
Inp	2535.00		NIST
Inp	2517.00		NIST
Tboil	647.25	K	Relay (... Calculated Property
Tc	883.90	K	Relay (... Calculated Property
Tfus	414.77	K	Relay (... Calculated Property
Vc	1.240	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1264.21; 1431.54]	J/mol×K	[951.62; 1170.61]
Cp,gas	1264.21	J/mol×K	951.62	Joback Calculated Property
Cp,gas	1289.77	J/mol×K	988.12	Joback Calculated Property
Cp,gas	1315.84	J/mol×K	1024.62	Joback Calculated Property
Cp,gas	1342.73	J/mol×K	1061.12	Joback Calculated Property
Cp,gas	1370.78	J/mol×K	1097.61	Joback Calculated Property
Cp,gas	1400.27	J/mol×K	1134.11	Joback Calculated Property
Cp,gas	1431.54	J/mol×K	1170.61	Joback Calculated Property

Similar Compounds

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

Sources

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

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