- InChI
- InChI=1S/C10H6F5NO/c1-2-3-16-17-4-5-6(11)8(13)10(15)9(14)7(5)12/h2-3H,1,4H2
- InChI Key
- ICDUEGOPUWNJNF-UHFFFAOYSA-N
- Formula
- C10H6F5NO
- SMILES
- C=CC=NOCc1c(F)c(F)c(F)c(F)c1F
- Molecular Weight1
- 251.15
- 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 | 0.6039 | Relay (... Calculated Property | |
| ΔfG° | -579.32 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -616.85 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 61.03 | kJ/mol | Relay (... Calculated Property |
| IE | 8.97 | eV | Relay (... Calculated Property |
| log10WS | -4.33 | Relay (... Calculated Property | |
| logPoct/wat | 3.071 | Crippen Calculated Property | |
| McVol | 144.100 | ml/mol | McGowan Calculated Property |
| Pc | 2016.32 | kPa | Joback Calculated Property |
| Inp | [1186.00; 1186.00] |
|
|
| Inp | 1186.00 | NIST | |
| Inp | 1186.00 | NIST | |
| I | 1566.00 | NIST | |
| Tboil | 469.76 | K | Relay (... Calculated Property |
| Tc | 667.61 | K | Relay (... Calculated Property |
| Tfus | 316.28 | K | Relay (... Calculated Property |
| Vc | 0.524 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 2-Propenal, 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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