Chemical Properties of Glyceollin III, TMS

InChI

InChI=1S/C26H36O5Si2/c1-16(2)21-12-17-11-19-23(14-22(17)28-21)27-15-26(31-33(6,7)8)20-10-9-18(30-32(3,4)5)13-24(20)29-25(19)26/h9-11,13-14,16,21,25H,12,15H2,1-8H3/t21-,25-,26+/m1/s1

InChI Key

QWOKOHGVXXLYIF-QGDZQMKYSA-N

Formula

C26H36O5Si2

SMILES

CC(C)C1Cc2cc3c(cc2O1)OCC1(O[Si](C)(C)C)c2ccc(O[Si](C)(C)C)cc2OC31

Molecular Weight¹

484.73

• 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	0.8604		Relay (1.0) Calculated Property
ΔfG°	-233.60	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-932.01	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	119.28	kJ/mol	Relay (1.0) Calculated Property
IE	7.67	eV	Relay (1.0) Calculated Property
log10WS	-6.11		Relay (1.0) Calculated Property
logPoct/wat	6.433		Crippen Calculated Property
Pc	214.13	kPa	Relay (1.0-beta) Calculated Property
Inp	[2878.00; 2878.00]
Inp	2878.00		NIST
Inp	2878.00		NIST
Tboil	722.57	K	Relay (1.0) Calculated Property
Tc	1007.43	K	Relay (1.0) Calculated Property
Tfus	387.31	K	Relay (1.0) Calculated Property
Vc	1.500	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Glyceollin III, 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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