Chemical Properties of 3A,17A,21-Trihydroxy-5B-pregnan-11,20-dione, enol, tetrakis-TMS

InChI

InChI=1S/C33H64O5Si4/c1-31-19-17-25(36-40(6,7)8)21-24(31)15-16-26-27-18-20-33(38-42(12,13)14,32(27,2)22-28(34)30(26)31)29(37-41(9,10)11)23-35-39(3,4)5/h23-27,30H,15-22H2,1-14H3/b29-23-/t24-,25-,26?,27?,30?,31+,32+,33+/m0/s1

InChI Key

FFLDDWIKMXXSKB-NLFPBLEVSA-N

Formula

C33H64O5Si4

SMILES

CC12CCC(O[Si](C)(C)C)CC1CCC1C2C(=O)CC2(C)C1CCC2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C

Molecular Weight¹

653.20

• 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	0.8176		Relay (1.0) Calculated Property
ΔfG°	-172.28	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1471.59	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	112.68	kJ/mol	Relay (1.0) Calculated Property
IE	8.66	eV	Relay (1.0) Calculated Property
log10WS	-6.35		Relay (1.0) Calculated Property
logPoct/wat	9.563		Crippen Calculated Property
Pc	-830.41	kPa	Relay (1.0-beta) Calculated Property
Inp	[3112.00; 3112.00]
Inp	3112.00		NIST
Inp	3112.00		NIST
Tboil	733.19	K	Relay (1.0) Calculated Property
Tc	1003.17	K	Relay (1.0) Calculated Property
Tfus	393.08	K	Relay (1.0) Calculated Property
Vc	2.079	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 3A,17A,21-Trihydroxy-5B-pregnan-11,20-dione, enol, tetrakis-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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