- InChI
- InChI=1S/C16H16F5NO3/c1-2-7-25-16(24)8-3-5-22(6-4-8)15(23)9-10(17)12(19)14(21)13(20)11(9)18/h8H,2-7H2,1H3
- InChI Key
- TZNALVRMLVELHJ-UHFFFAOYSA-N
- Formula
- C16H16F5NO3
- SMILES
-
CCCOC(=O)C1CCN(C(=O)c2c(F)c(F)
c(F)c(F)c2F)CC1 - Molecular Weight1
- 365.30
- 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 | 0.7668 | Relay (1.0) Calculated Property | |
| ΔfG° | -921.86 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1258.12 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 84.30 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.39 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.45 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.188 | Crippen Calculated Property | |
| McVol | 229.520 | ml/mol | McGowan Calculated Property |
| Pc | 1441.20 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2107.00; 2107.00] |
|
|
| Inp | 2107.00 | NIST | |
| Inp | 2107.00 | NIST | |
| Tboil | 612.58 | K | Relay (1.0) Calculated Property |
| Tc | 814.99 | K | Relay (1.0) Calculated Property |
| Tfus | 351.50 | K | Relay (1.0) Calculated Property |
| Vc | 0.845 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isonipecotic acid, N-pentafluorobenzoyl-, 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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