Chemical Properties of Benzoic acid, 3,4-dimethoxy-, trimethylsilyl ester (CAS 2078-16-2)

InChI

InChI=1S/C12H18O4Si/c1-14-10-7-6-9(8-11(10)15-2)12(13)16-17(3,4)5/h6-8H,1-5H3

InChI Key

JZIXRRXJQVBHJP-UHFFFAOYSA-N

Formula

C12H18O4Si

SMILES

COc1ccc(C(=O)O[Si](C)(C)C)cc1OC

Molecular Weight¹

254.35

CAS

2078-16-2

Other Names

• Trimethylsilyl 3,4-dimethoxybenzoate
• Veratric acid, tms 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	0.6844		Relay (... Calculated Property
ΔfG°	-332.01	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-749.98	kJ/mol	Relay (... Calculated Property
ΔvapH°	74.82	kJ/mol	Relay (... Calculated Property
IE	8.39	eV	Relay (... Calculated Property
log10WS	-2.88		Relay (... Calculated Property
logPoct/wat	2.696		Crippen Calculated Property
Pc	1508.99	kPa	Relay (... Calculated Property ⚠️
Inp	[1680.00; 1684.00]
Inp	1684.00		NIST
Inp	1680.00		NIST
Tboil	567.18	K	Relay (... Calculated Property
Tc	744.37	K	Relay (... Calculated Property
Tfus	338.58	K	Relay (... Calculated Property
Vc	0.758	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 3,4-dimethoxy-, trimethylsilyl 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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