Chemical Properties of Benzoic acid, 3-[(trimethylsilyl)oxy]-, trimethylsilyl ester (CAS 3782-84-1)

InChI

InChI=1S/C13H22O3Si2/c1-17(2,3)15-12-9-7-8-11(10-12)13(14)16-18(4,5)6/h7-10H,1-6H3

InChI Key

IKNCKDFNLAAQJI-UHFFFAOYSA-N

Formula

C13H22O3Si2

SMILES

C[Si](C)(C)OC(=O)c1cccc(O[Si](C)(C)C)c1

Molecular Weight¹

282.48

CAS

3782-84-1

Other Names

• Benzoic acid, m-(trimethylsiloxy)-, trimethylsilyl ester
• m-Hydroxybenzoic acid, (TMS)
• Benzoic acid, 3-hydroxy, bis-TMS
• Silanol, trimethyl-, m-(trimethylsiloxy)benzoate
• 3-Hydroxybenzoic acid, TMS
• Trimethylsilyl 3-[(trimethylsilyl)oxy]benzoate
• 3-Hydroxybenzoic acid, 2tms derivative

• 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).
• 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	-744.84	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	70.99	kJ/mol	Relay (1.0) Calculated Property
IE	9.10	eV	Relay (1.0) Calculated Property
logPoct/wat	3.892		Crippen Calculated Property
Pc	1229.43	kPa	Relay (1.0-beta) Calculated Property
Inp	[1555.00; 1573.00]
Inp	1560.00		NIST
Inp	Outlier 1573.00		NIST
Inp	1555.00		NIST
Inp	Outlier 1573.00		NIST
Inp	1561.00		NIST
Inp	1559.00		NIST
Inp	1560.00		NIST
Inp	1559.00		NIST
Inp	1555.00		NIST
Inp	1560.00		NIST
Inp	1560.00		NIST
Inp	1557.00		NIST
Inp	1557.00		NIST
Tboil	555.24	K	Relay (1.0) Calculated Property
Tc	744.90	K	Relay (1.0) Calculated Property
Tfus	290.17	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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-[(trimethylsilyl)oxy]-, 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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