Chemical Properties of 7-«alpha»,12-«alpha»-Dihydroxykaurenolide, TMS

InChI

InChI=1S/C26H44O4Si2/c1-16-14-26-15-17(16)18(29-31(4,5)6)13-19(26)24(2)11-10-12-25(3)21(24)20(28-23(25)27)22(26)30-32(7,8)9/h17-22H,1,10-15H2,2-9H3/t17-,18+,19?,20-,21?,22-,24+,25-,26+/m1/s1

InChI Key

JEBXORPJLHQEOW-POWTWRCSSA-N

Formula

C26H44O4Si2

SMILES

C=C1CC23CC1C(O[Si](C)(C)C)CC2C1(C)CCCC2(C)C(=O)OC(C21)C3O[Si](C)(C)C

Molecular Weight¹

476.80

• 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	0.6260		Relay (1.0) Calculated Property
ΔfG°	-168.36	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-978.86	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	111.05	kJ/mol	Relay (1.0) Calculated Property
IE	9.16	eV	Relay (1.0) Calculated Property
log10WS	-5.03		Relay (1.0) Calculated Property
logPoct/wat	6.151		Crippen Calculated Property
Pc	216.78	kPa	Relay (1.0-beta) Calculated Property
Inp	[2671.00; 2671.00]
Inp	2671.00		NIST
Inp	2671.00		NIST
Tboil	691.98	K	Relay (1.0) Calculated Property
Tc	967.74	K	Relay (1.0) Calculated Property
Tfus	363.46	K	Relay (1.0) Calculated Property
Vc	1.484	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 7-«alpha»,12-«alpha»-Dihydroxykaurenolide, 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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