Chemical Properties of trans-Aconitic acid, tris(tert-butyldimethylsilyl) ester

InChI

InChI=1S/C24H48O6Si3/c1-22(2,3)31(10,11)28-19(25)16-18(21(27)30-33(14,15)24(7,8)9)17-20(26)29-32(12,13)23(4,5)6/h16H,17H2,1-15H3/b18-16+

InChI Key

IHNCVZAILQVPPN-FBMGVBCBSA-N

Formula

C24H48O6Si3

SMILES

CC(C)(C)[Si](C)(C)OC(=O)C=C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C

Molecular Weight¹

516.89

Other Names

• Aconitic acid, (e)-, 3tbdms derivative

• 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	0.8980		Relay (1.0) Calculated Property
ΔfG°	-501.47	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1628.85	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	83.43	kJ/mol	Relay (1.0) Calculated Property
IE	9.11	eV	Relay (1.0) Calculated Property
log10WS	-5.13		Relay (1.0) Calculated Property
logPoct/wat	6.948		Crippen Calculated Property
Pc	902.07	kPa	Relay (1.0-beta) Calculated Property
Inp	[2367.40; 2385.00]
Inp	2367.40		NIST
Inp	2385.00		NIST
Tboil	609.70	K	Relay (1.0) Calculated Property
Tc	848.29	K	Relay (1.0) Calculated Property
Tfus	371.77	K	Relay (1.0) Calculated Property
Vc	1.677	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to trans-Aconitic acid, tris(tert-butyldimethylsilyl) ester.

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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