- InChI
- InChI=1S/C16H16F5NO/c1-2-3-4-5-6-7-8-9-22-23-10-11-12(17)14(19)16(21)15(20)13(11)18/h3-4,7-9H,2,5-6,10H2,1H3/b4-3-,8-7+,22-9?
- InChI Key
- VTSVMZMGJPJPPE-JIMWJMATSA-N
- Formula
- C16H16F5NO
- SMILES
-
CCC=CCCC=CC=NOCc1c(F)c(F)c(F)c
(F)c1F - Molecular Weight1
- 333.30
- 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.
- I : 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 | 0.6908 | Relay (1.0) Calculated Property | |
| ΔfG° | -482.94 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -711.70 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 80.38 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.73 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.66 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.187 | Crippen Calculated Property | |
| McVol | 224.340 | ml/mol | McGowan Calculated Property |
| Pc | 1331.01 | kPa | Joback Calculated Property |
| Inp | [1802.00; 1802.00] |
|
|
| Inp | 1802.00 | NIST | |
| Inp | 1802.00 | NIST | |
| I | [2256.00; 2256.00] |
|
|
| I | 2256.00 | NIST | |
| I | 2256.00 | NIST | |
| Tboil | 545.93 | K | Relay (1.0) Calculated Property |
| Tc | 734.33 | K | Relay (1.0) Calculated Property |
| Tfus | 316.44 | K | Relay (1.0) Calculated Property |
| Vc | 0.785 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to (E,Z)-2,6-Nonadienal, PFBO # 1.
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
- Joback Method
- McGowan Method
- NIST Webbook
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