- InChI
- InChI=1S/C10H13ClO2Si/c1-14(2,3)13-10(12)8-5-4-6-9(11)7-8/h4-7H,1-3H3
- InChI Key
- APACGNWFQWQPTA-UHFFFAOYSA-N
- Formula
- C10H13ClO2Si
- SMILES
- C[Si](C)(C)OC(=O)c1cccc(Cl)c1
- Molecular Weight1
- 228.75
- CAS
- 114521-53-8
- Other Names
-
- Benzoic acid, 3-chloro, trimethylsilyl ester
- Trimethylsilyl 3-chlorobenzoate
- m-Chlorobenzoic acid, trimethylsilyl ester derivative
- 3-Chlorobenzoic acid, tms derivative
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -483.22 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 67.73 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.46 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.46 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.332 | Crippen Calculated Property | |
| Pc | 2017.41 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1385.00; 1385.00] |
|
|
| Inp | 1385.00 | NIST | |
| Inp | 1385.00 | NIST | |
| Tboil | 524.21 | K | Relay (1.0) Calculated Property |
| Tc | 723.11 | K | Relay (1.0) Calculated Property |
| Tfus | 263.53 | 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 3-Chlorobenzoic acid, 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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