Chemical Properties of 5-Pregnen-3-«beta»,11-«beta»-diol, TMS

InChI

InChI=1S/C27H50O2Si2/c1-10-19-12-14-23-22-13-11-20-17-21(28-30(4,5)6)15-16-26(20,2)25(22)24(18-27(19,23)3)29-31(7,8)9/h11,19,21-25H,10,12-18H2,1-9H3/t19-,21-,22?,23?,24-,25?,26-,27+/m1/s1

InChI Key

DXIIMAYVNWGSGX-RMGMAWNNSA-N

Formula

C27H50O2Si2

SMILES

CCC1CCC2C3CC=C4CC(O[Si](C)(C)C)CCC4(C)C3C(O[Si](C)(C)C)CC12C

Molecular Weight¹

462.86

• 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	0.5806		Relay (... Calculated Property
ΔfG°	109.61	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-742.86	kJ/mol	Relay (... Calculated Property
ΔvapH°	105.54	kJ/mol	Relay (... Calculated Property
IE	8.42	eV	Relay (... Calculated Property
log10WS	-6.69		Relay (... Calculated Property
logPoct/wat	8.026		Crippen Calculated Property
Pc	85.44	kPa	Relay (... Calculated Property ⚠️
Inp	[2718.00; 2718.00]
Inp	2718.00		NIST
Inp	2718.00		NIST
Tboil	667.44	K	Relay (... Calculated Property
Tc	916.33	K	Relay (... Calculated Property
Tfus	374.53	K	Relay (... Calculated Property
Vc	1.509	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 5-Pregnen-3-«beta»,11-«beta»-diol, 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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