- InChI
- InChI=1S/C23H18F10N2O2/c1-2-3-4-6-11(35-37-10-13-16(26)20(30)23(33)21(31)17(13)27)7-5-8-34-36-9-12-14(24)18(28)22(32)19(29)15(12)25/h5,7-8H,2-4,6,9-10H2,1H3/b7-5+,34-8?,35-11?
- InChI Key
- ADKWDTVFGFCPNR-UTTZIMMKSA-N
- Formula
- C23H18F10N2O2
- SMILES
-
CCCCCC(C=CC=NOCc1c(F)c(F)c(F)c
(F)c1F)=NOCc1c(F)c(F)c(F)c(F)c 1F - Molecular Weight1
- 544.39
- 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 | 1.0995 | Relay (... Calculated Property | |
| ΔfG° | -1184.52 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1400.08 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 108.68 | kJ/mol | Relay (... Calculated Property |
| IE | 8.69 | eV | Relay (... Calculated Property |
| log10WS | -10.02 | Relay (... Calculated Property | |
| logPoct/wat | 7.289 | Crippen Calculated Property | |
| McVol | 323.910 | ml/mol | McGowan Calculated Property |
| Pc | 793.05 | kPa | Joback Calculated Property |
| Inp | [2515.00; 2515.00] |
|
|
| Inp | 2515.00 | NIST | |
| Inp | 2515.00 | NIST | |
| Tboil | 659.07 | K | Relay (... Calculated Property |
| Tc | 836.74 | K | Relay (... Calculated Property |
| Tfus | 393.38 | K | Relay (... Calculated Property |
| Vc | 1.166 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 4-Oxo-2-nonenal, bis-PFBO, # 2.
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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