- InChI
- InChI=1S/C17H19F6NO4Si/c1-15(2,3)29(4,5)28-12(25)10-6-8-11(9-7-10)24(13(26)16(18,19)20)14(27)17(21,22)23/h6-9H,1-5H3
- InChI Key
- AAVOIDNYWCERPX-UHFFFAOYSA-N
- Formula
- C17H19F6NO4Si
- SMILES
-
CC(C)(C)[Si](C)(C)OC(=O)c1ccc(
N(C(=O)C(F)(F)F)C(=O)C(F)(F)F) cc1 - Molecular Weight1
- 443.41
- Other Names
-
- 4-Aminobenzoic acid, N-trifluoroacetyl-, tert.-butyldimethylsilyl ester
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.7650 | Relay (1.0) Calculated Property | |
| ΔfG° | -1285.90 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -2023.19 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 79.41 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.37 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.19 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.833 | Crippen Calculated Property | |
| Pc | 1159.71 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1905.00; 1905.00] |
|
|
| Inp | 1905.00 | NIST | |
| Inp | 1905.00 | NIST | |
| Tboil | 568.62 | K | Relay (1.0) Calculated Property |
| Tc | 788.17 | K | Relay (1.0) Calculated Property |
| Tfus | 376.32 | K | Relay (1.0) Calculated Property |
| Vc | 1.033 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
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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