Chemical Properties of 3B,16A,20A-Trihydroxypregn-5-ene, tris-TMS

InChI

InChI=1S/C30H56O4Si3/c1-20(32-35(4,5)6)27-26(34-37(10,11)12)18-24-23-14-13-21-17-22(33-36(7,8)9)15-16-29(21,2)28(23)25(31)19-30(24,27)3/h13,20,22-24,26-28H,14-19H2,1-12H3/t20-,22-,23?,24?,26+,27-,28?,29-,30-/m1/s1

InChI Key

QDDOLVMSLDNCCG-WAEMPEIFSA-N

Formula

C30H56O4Si3

SMILES

CC(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2C3CC=C4CC(O[Si](C)(C)C)CCC4(C)C3C(=O)CC21C

Molecular Weight¹

565.02

• 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	0.6968		Relay (... Calculated Property
ΔfG°	-75.01	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-1163.55	kJ/mol	Relay (... Calculated Property
ΔvapH°	110.60	kJ/mol	Relay (... Calculated Property
IE	8.53	eV	Relay (... Calculated Property
log10WS	-5.58		Relay (... Calculated Property
logPoct/wat	8.034		Crippen Calculated Property
Pc	-336.46	kPa	Relay (... Calculated Property ⚠️
Inp	[2874.00; 2874.00]
Inp	2874.00		NIST
Inp	2874.00		NIST
Tboil	701.83	K	Relay (... Calculated Property
Tc	968.33	K	Relay (... Calculated Property
Tfus	417.62	K	Relay (... Calculated Property
Vc	1.787	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 3B,16A,20A-Trihydroxypregn-5-ene, 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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