Chemical Properties of 17«alpha»,20«beta»,21-Trihydroxypregn-4-en-3-one, 3-MO, 17,20,21-tris-TMS

InChI

InChI=1S/C31H59NO4Si3/c1-29-18-15-24(32-33-3)21-23(29)13-14-25-26(29)16-19-30(2)27(25)17-20-31(30,36-39(10,11)12)28(35-38(7,8)9)22-34-37(4,5)6/h21,25-28H,13-20,22H2,1-12H3/b32-24+/t25?,26?,27?,28-,29+,30+,31+/m0/s1

InChI Key

VQKWGPZGEROFQY-CWZYCZMTSA-N

Formula

C31H59NO4Si3

SMILES

CON=C1C=C2CCC3C(CCC4(C)C3CCC4(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C2(C)CC1

Molecular Weight¹

594.06

• 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	0.8207		Relay (... Calculated Property
ΔfG°	41.04	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-983.72	kJ/mol	Relay (... Calculated Property
ΔvapH°	112.74	kJ/mol	Relay (... Calculated Property
IE	8.28	eV	Relay (... Calculated Property
log10WS	-5.96		Relay (... Calculated Property
logPoct/wat	8.613		Crippen Calculated Property
Pc	-438.08	kPa	Relay (... Calculated Property ⚠️
Inp	[3160.00; 3160.00]
Inp	3160.00		NIST
Inp	3160.00		NIST
Tboil	723.18	K	Relay (... Calculated Property
Tc	977.58	K	Relay (... Calculated Property
Tfus	370.41	K	Relay (... Calculated Property
Vc	1.870	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 17«alpha»,20«beta»,21-Trihydroxypregn-4-en-3-one, 3-MO, 17,20,21-tris-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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