- InChI
- InChI=1S/C17H18F5NO3/c1-2-3-8-26-17(25)9-4-6-23(7-5-9)16(24)10-11(18)13(20)15(22)14(21)12(10)19/h9H,2-8H2,1H3
- InChI Key
- RLMWFNPVFNEAMF-UHFFFAOYSA-N
- Formula
- C17H18F5NO3
- SMILES
-
CCCCOC(=O)C1CCN(C(=O)c2c(F)c(F
)c(F)c(F)c2F)CC1 - Molecular Weight1
- 379.32
- 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 | 0.8094 | Relay (1.0) Calculated Property | |
| ΔfG° | -912.45 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1278.67 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 88.04 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.35 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.74 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.578 | Crippen Calculated Property | |
| McVol | 243.610 | ml/mol | McGowan Calculated Property |
| Pc | 1370.94 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2205.00 | NIST | |
| Tboil | 621.71 | K | Relay (1.0) Calculated Property |
| Tc | 825.69 | K | Relay (1.0) Calculated Property |
| Tfus | 341.66 | K | Relay (1.0) Calculated Property |
| Vc | 0.898 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isonipecotic acid, N-pentafluorobenzoyl-, butyl 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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