Chemical Properties of Androstan-17-one, 3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, (3«beta»,5«alpha»)- (CAS 57711-44-1)

InChI

InChI=1S/C25H44O2Si/c1-23(2,3)28(6,7)27-18-12-14-24(4)17(16-18)8-9-19-20-10-11-22(26)25(20,5)15-13-21(19)24/h17-21H,8-16H2,1-7H3/t17-,18-,19?,20?,21?,24?,25?/m1/s1

InChI Key

UGWVQACEZWDYMD-XWJDHQGKSA-N

Formula

C25H44O2Si

SMILES

CC12CCC3C(CCC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2=O

Molecular Weight¹

404.70

CAS

57711-44-1

Other Names

• 3-«beta»-tert-Butyldimethylsilyloxy-5-«alpha»-androstan-17-one
• 3-([tert-Butyl(dimethyl)silyl]oxy)androstan-17-one-, (3«beta»,5«alpha»)-
• Epiandrosterone, TBDMSi (3-O)
• 5«ALPHA»-androstan-3«beta»-ol-17-one, tbdms derivative

• 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	0.5683		Relay (... Calculated Property
ΔfG°	53.19	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-693.85	kJ/mol	Relay (... Calculated Property
ΔvapH°	98.31	kJ/mol	Relay (... Calculated Property
IE	8.68	eV	Relay (... Calculated Property
log10WS	-5.93		Relay (... Calculated Property
logPoct/wat	6.989		Crippen Calculated Property
Pc	806.40	kPa	Relay (... Calculated Property ⚠️
Inp	[2816.00; 2870.00]
Inp	2816.00		NIST
Inp	2870.00		NIST
Inp	2816.00		NIST
Tboil	664.72	K	Relay (... Calculated Property
Tc	957.91	K	Relay (... Calculated Property
Tfus	420.21	K	Relay (... Calculated Property
Vc	1.295	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Androstan-17-one, 3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, (3«beta»,5«alpha»)-.

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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