- InChI
- InChI=1S/C15H11F5N2O/c1-7(8-4-2-3-5-10(8)21)22-23-6-9-11(16)13(18)15(20)14(19)12(9)17/h2-5H,6,21H2,1H3
- InChI Key
- IMEZFULKLNMRHL-UHFFFAOYSA-N
- Formula
- C15H11F5N2O
- SMILES
-
CC(=NOCc1c(F)c(F)c(F)c(F)c1F)c
1ccccc1N - Molecular Weight1
- 330.25
- 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 | 0.7800 | Relay (... Calculated Property | |
| ΔfG° | -489.95 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -613.90 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 92.69 | kJ/mol | Relay (... Calculated Property |
| IE | 7.88 | eV | Relay (... Calculated Property |
| log10WS | -5.63 | Relay (... Calculated Property | |
| logPoct/wat | 3.905 | Crippen Calculated Property | |
| McVol | 205.070 | ml/mol | McGowan Calculated Property |
| Pc | 1778.84 | kPa | Joback Calculated Property |
| Inp | [1820.00; 1820.00] |
|
|
| Inp | 1820.00 | NIST | |
| Inp | 1820.00 | NIST | |
| I | 2655.00 | NIST | |
| Tboil | 614.47 | K | Relay (... Calculated Property |
| Tc | 844.37 | K | Relay (... Calculated Property |
| Tfus | 370.79 | K | Relay (... Calculated Property |
| Vc | 0.741 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Acetophenone, 2'-amino, 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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