Chemical Properties of Benzoic acid, 3-methoxy-, trimethylsilyl ester (CAS 959111-51-4)

InChI

InChI=1S/C11H16O3Si/c1-13-10-7-5-6-9(8-10)11(12)14-15(2,3)4/h5-8H,1-4H3

InChI Key

PPUSJGXNIQTKKU-UHFFFAOYSA-N

Formula

C11H16O3Si

SMILES

COc1cccc(C(=O)O[Si](C)(C)C)c1

Molecular Weight¹

224.33

CAS

959111-51-4

Other Names

• Benzoic acid, 3-methoxy, TMS

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-587.29	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	71.44	kJ/mol	Relay (1.0) Calculated Property
IE	8.56	eV	Relay (1.0) Calculated Property
log10WS	-2.97		Relay (1.0) Calculated Property
logPoct/wat	2.687		Crippen Calculated Property
Pc	1785.55	kPa	Relay (1.0-beta) Calculated Property
Inp	[1455.00; 1485.00]
Inp	1485.00		NIST
Inp	1455.00		NIST
Tboil	544.93	K	Relay (1.0) Calculated Property
Tc	725.35	K	Relay (1.0) Calculated Property
Tfus	271.42	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to Benzoic acid, 3-methoxy-, 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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