Chemical Properties of Obtusifolin, TMS

InChI

InChI=1S/C22H28O5Si2/c1-13-12-15-18(22(25-2)21(13)27-29(6,7)8)20(24)17-14(19(15)23)10-9-11-16(17)26-28(3,4)5/h9-12H,1-8H3

InChI Key

AUBMEVJELBUQSK-UHFFFAOYSA-N

Formula

C22H28O5Si2

SMILES

COc1c(O[Si](C)(C)C)c(C)cc2c1C(=O)c1c(O[Si](C)(C)C)cccc1C2=O

Molecular Weight¹

428.63

• 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	0.9393		Relay (1.0) Calculated Property
ΔfG°	-372.63	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-859.40	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	99.37	kJ/mol	Relay (1.0) Calculated Property
IE	8.42	eV	Relay (1.0) Calculated Property
log10WS	-5.38		Relay (1.0) Calculated Property
logPoct/wat	5.206		Crippen Calculated Property
Pc	304.11	kPa	Relay (1.0-beta) Calculated Property
Inp	[2737.00; 2737.00]
Inp	2737.00		NIST
Inp	2737.00		NIST
Tboil	700.34	K	Relay (1.0) Calculated Property
Tc	991.24	K	Relay (1.0) Calculated Property
Tfus	403.47	K	Relay (1.0) Calculated Property
Vc	1.271	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Obtusifolin, 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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