Chemical Properties of 24-Hydroxy-trihydroxycoprostanic acid, Me-TMS, isomer 1

InChI

InChI=1S/C41H82O6Si4/c1-28(2)23-31(45-49(10,11)12)24-29(3)32-19-20-33-37-34(25-36(40(32,33)5)47-51(16,17)18)39(4)22-21-30(44-48(7,8)9)26-41(39,38(42)43-6)27-35(37)46-50(13,14)15/h28-37H,19-27H2,1-18H3/t29-,30-,31?,32-,33+,34+,35-,36+,37+,39-,40-,41+/m0/s1

InChI Key

AONFNTRSSJNBGS-SHLIRQQNSA-N

Formula

C41H82O6Si4

SMILES

COC(=O)C12CC(O[Si](C)(C)C)CCC1(C)C1CC(O[Si](C)(C)C)C3(C)C(C(C)CC(CC(C)C)O[Si](C)(C)C)CCC3C1C(O[Si](C)(C)C)C2

Molecular Weight¹

783.43

• 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	0.9812		Relay (1.0) Calculated Property
ΔfG°	-249.79	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1804.86	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	135.30	kJ/mol	Relay (1.0) Calculated Property
IE	8.81	eV	Relay (1.0) Calculated Property
log10WS	-7.74		Relay (1.0) Calculated Property
logPoct/wat	11.361		Crippen Calculated Property
Pc	-1428.67	kPa	Relay (1.0-beta) Calculated Property
Inp	[3600.00; 3600.00]
Inp	3600.00		NIST
Inp	3600.00		NIST
Tboil	779.57	K	Relay (1.0) Calculated Property
Tc	1049.45	K	Relay (1.0) Calculated Property
Tfus	394.59	K	Relay (1.0) Calculated Property
Vc	2.517	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 24-Hydroxy-trihydroxycoprostanic acid, Me-TMS, isomer 1.

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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