Chemical Properties of 16«alpha»-Methylpregnenolone, TMS

InChI

InChI=1S/C25H42O2Si/c1-16-14-22-20-9-8-18-15-19(27-28(5,6)7)10-12-24(18,3)21(20)11-13-25(22,4)23(16)17(2)26/h8,16,19-23H,9-15H2,1-7H3/t16-,19+,20?,21?,22?,23-,24+,25+/m0/s1

InChI Key

JOYGRUHLOYRWGM-BXWWMJJPSA-N

Formula

C25H42O2Si

SMILES

CC(=O)C1C(C)CC2C3CC=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C

Molecular Weight¹

402.69

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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.
• 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	0.5380		Relay (1.0) Calculated Property
ΔfG°	84.82	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-643.72	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	106.28	kJ/mol	Relay (1.0) Calculated Property
IE	8.32	eV	Relay (1.0) Calculated Property
log10WS	-5.58		Relay (1.0) Calculated Property
logPoct/wat	6.621		Crippen Calculated Property
Pc	540.17	kPa	Relay (1.0-beta) Calculated Property
Inp	[2714.00; 2714.00]
Inp	2714.00		NIST
Inp	2714.00		NIST
Tboil	654.37	K	Relay (1.0) Calculated Property
Tc	922.37	K	Relay (1.0) Calculated Property
Tfus	417.89	K	Relay (1.0) Calculated Property
Vc	1.260	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• NIST Webbook

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