Chemical Properties of 3-Mercaptobenzoic acid, S-trimethylsilyl-, trimethylsilyl ester

InChI

InChI=1S/C13H22O2SSi2/c1-17(2,3)15-13(14)11-8-7-9-12(10-11)16-18(4,5)6/h7-10H,1-6H3

InChI Key

BWXOAADEYNKOEC-UHFFFAOYSA-N

Formula

C13H22O2SSi2

SMILES

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

Molecular Weight¹

298.56

Other Names

• 3-Mercaptobenzoic 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	-593.30	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	72.94	kJ/mol	Relay (1.0) Calculated Property
IE	8.78	eV	Relay (1.0) Calculated Property
logPoct/wat	4.605		Crippen Calculated Property
Pc	1231.12	kPa	Relay (1.0-beta) Calculated Property
Inp	[1738.00; 1743.70]
Inp	1738.00		NIST
Inp	1743.70		NIST
Inp	1743.70		NIST
Inp	1738.00		NIST
Tboil	576.22	K	Relay (1.0) Calculated Property
Tc	763.77	K	Relay (1.0) Calculated Property
Tfus	305.62	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 3-Mercaptobenzoic acid, S-trimethylsilyl-, 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.
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