Chemical Properties of Isotoralactone, TMS

InChI

InChI=1S/C21H28O5Si2/c1-13-9-14-10-15-11-16(23-2)12-17(25-27(3,4)5)18(15)20(26-28(6,7)8)19(14)21(22)24-13/h10-12H,1,9H2,2-8H3

InChI Key

FNFKEZVUVTWIAE-UHFFFAOYSA-N

Formula

C21H28O5Si2

SMILES

C=C1Cc2cc3cc(OC)cc(O[Si](C)(C)C)c3c(O[Si](C)(C)C)c2C(=O)O1

Molecular Weight¹

416.62

• 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	0.9094		Relay (1.0) Calculated Property
ΔfG°	-327.07	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-849.09	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	97.58	kJ/mol	Relay (1.0) Calculated Property
IE	7.79	eV	Relay (1.0) Calculated Property
log10WS	-5.53		Relay (1.0) Calculated Property
logPoct/wat	5.502		Crippen Calculated Property
Pc	372.26	kPa	Relay (1.0-beta) Calculated Property
Inp	[2599.00; 2599.00]
Inp	2599.00		NIST
Inp	2599.00		NIST
Tboil	715.27	K	Relay (1.0) Calculated Property
Tc	966.74	K	Relay (1.0) Calculated Property
Tfus	389.73	K	Relay (1.0) Calculated Property
Vc	1.228	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Isotoralactone, 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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