- InChI
- InChI=1S/C17H17F6NO3/c1-2-8-27-15(26)13-4-3-7-24(13)14(25)11-9-10(16(18,19)20)5-6-12(11)17(21,22)23/h5-6,9,13H,2-4,7-8H2,1H3
- InChI Key
- JQRBCGHDKFVDNB-UHFFFAOYSA-N
- Formula
- C17H17F6NO3
- SMILES
-
CCCOC(=O)C1CCCN1C(=O)c1cc(C(F)
(F)F)ccc1C(F)(F)F - Molecular Weight1
- 397.31
- 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.
- McVol : McGowan's characteristic volume (ml/mol).
- 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 | 0.7573 | Relay (1.0) Calculated Property | |
| ΔfG° | -1166.30 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1772.37 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 85.94 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.21 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.06 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.282 | Crippen Calculated Property | |
| McVol | 245.380 | ml/mol | McGowan Calculated Property |
| Pc | 1064.43 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1881.00; 1881.00] |
|
|
| Inp | 1881.00 | NIST | |
| Inp | 1881.00 | NIST | |
| Tboil | 618.64 | K | Relay (1.0) Calculated Property |
| Tc | 837.25 | K | Relay (1.0) Calculated Property |
| Tfus | 366.02 | K | Relay (1.0) Calculated Property |
| Vc | 0.919 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to L-Proline, N-(2,5-ditrifluoromethylbenzoyl)-, propyl 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
- McGowan Method
- NIST Webbook
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