- InChI
- InChI=1S/C18H22F3NO3/c1-11(2)5-4-10-25-18(24)14-6-3-9-22(14)17(23)12-7-8-13(19)16(21)15(12)20/h7-8,11,14H,3-6,9-10H2,1-2H3
- InChI Key
- UAGTTXYRWUPTPB-UHFFFAOYSA-N
- Formula
- C18H22F3NO3
- SMILES
-
CC(C)CCCOC(=O)C1CCCN1C(=O)c1cc
c(F)c(F)c1F - Molecular Weight1
- 357.37
- 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 | 0.7869 | Relay (... Calculated Property | |
| ΔfG° | -576.90 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1070.31 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 94.29 | kJ/mol | Relay (... Calculated Property |
| IE | 9.00 | eV | Relay (... Calculated Property |
| log10WS | -5.01 | Relay (... Calculated Property | |
| logPoct/wat | 3.688 | Crippen Calculated Property | |
| McVol | 254.160 | ml/mol | McGowan Calculated Property |
| Pc | 1326.54 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2261.00; 2261.00] |
|
|
| Inp | 2261.00 | NIST | |
| Inp | 2261.00 | NIST | |
| Tboil | 635.48 | K | Relay (... Calculated Property |
| Tc | 840.75 | K | Relay (... Calculated Property |
| Tfus | 329.08 | K | Relay (... Calculated Property |
| Vc | 0.927 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to L-Proline, N-(2,3,4-trifluorobenzoyl)-, isohexyl 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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