- InChI
- InChI=1S/C11H14F3N3O3/c1-6(2)20-9(18)8(3-7-4-15-5-16-7)17-10(19)11(12,13)14/h4-6,8H,3H2,1-2H3,(H,15,16)(H,17,19)
- InChI Key
- AYAHMTAHALOBDO-UHFFFAOYSA-N
- Formula
- C11H14F3N3O3
- SMILES
-
CC(C)OC(=O)C(Cc1c[nH]cn1)NC(=O
)C(F)(F)F - Molecular Weight1
- 293.24
- 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 | 0.6202 | Relay (... Calculated Property | |
| ΔfG° | -680.76 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1122.38 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 91.27 | kJ/mol | Relay (... Calculated Property |
| IE | 9.23 | eV | Relay (... Calculated Property |
| log10WS | -1.87 | Relay (... Calculated Property | |
| logPoct/wat | 0.469 | Crippen Calculated Property | |
| McVol | 190.650 | ml/mol | McGowan Calculated Property |
| Pc | 1931.73 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [1926.00; 1926.00] |
|
|
| Inp | 1926.00 | NIST | |
| Inp | 1926.00 | NIST | |
| Tboil | 551.50 | K | Relay (... Calculated Property |
| Tc | 769.19 | K | Relay (... Calculated Property |
| Tfus | 385.86 | K | Relay (... Calculated Property |
| Vc | 0.687 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to histidine (monoacyl), trifluoroacetyl-isopropyl 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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