Chemical Properties of 16«alpha»-Methylpregnenolone, TFA

InChI

InChI=1S/C24H33F3O3/c1-13-11-19-17-6-5-15-12-16(30-21(29)24(25,26)27)7-9-22(15,3)18(17)8-10-23(19,4)20(13)14(2)28/h5,13,16-20H,6-12H2,1-4H3/t13-,16+,17?,18?,19?,20-,22+,23+/m0/s1

InChI Key

QUUCZLZUBSTNFM-FIVICNPVSA-N

Formula

C24H33F3O3

SMILES

CC(=O)C1C(C)CC2C3CC=C4CC(OC(=O)C(F)(F)F)CCC4(C)C3CCC21C

Molecular Weight¹

426.51

• 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	0.5478		Relay (1.0) Calculated Property
ΔfG°	-632.22	kJ/mol	Joback Calculated Property
ΔfH°gas	-1267.45	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.69	kJ/mol	Joback Calculated Property
ΔvapH°	113.27	kJ/mol	Relay (1.0) Calculated Property
IE	8.64	eV	Relay (1.0) Calculated Property
log10WS	-5.58		Relay (1.0) Calculated Property
logPoct/wat	5.875		Crippen Calculated Property
McVol	315.600	ml/mol	McGowan Calculated Property
Pc	1184.97	kPa	Joback Calculated Property
Inp	[2584.00; 2584.00]
Inp	2584.00		NIST
Inp	2584.00		NIST
Tboil	647.34	K	Relay (1.0) Calculated Property
Tc	890.03	K	Relay (1.0) Calculated Property
Tfus	426.11	K	Relay (1.0) Calculated Property
Vc	1.116	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1146.99; 1310.70]	J/mol×K	[907.51; 1130.72]
Cp,gas	1146.99	J/mol×K	907.51	Joback Calculated Property
Cp,gas	1172.77	J/mol×K	944.71	Joback Calculated Property
Cp,gas	1198.74	J/mol×K	981.91	Joback Calculated Property
Cp,gas	1225.21	J/mol×K	1019.11	Joback Calculated Property
Cp,gas	1252.49	J/mol×K	1056.31	Joback Calculated Property
Cp,gas	1280.88	J/mol×K	1093.52	Joback Calculated Property
Cp,gas	1310.70	J/mol×K	1130.72	Joback Calculated Property

Similar Compounds

Find more compounds similar to 16«alpha»-Methylpregnenolone, TFA.

Sources

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

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