- InChI
- InChI=1S/C16H12F5NO2/c1-8(9-3-5-10(23-2)6-4-9)22-24-7-11-12(17)14(19)16(21)15(20)13(11)18/h3-6H,7H2,1-2H3
- InChI Key
- NSIBFOZGYKUYQJ-UHFFFAOYSA-N
- Formula
- C16H12F5NO2
- SMILES
-
COc1ccc(C(C)=NOCc2c(F)c(F)c(F)
c(F)c2F)cc1 - Molecular Weight1
- 345.26
- 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 | 0.7798 | Relay (... Calculated Property | |
| ΔfG° | -635.34 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -779.38 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 88.28 | kJ/mol | Relay (... Calculated Property |
| IE | 8.19 | eV | Relay (... Calculated Property |
| log10WS | -6.28 | Relay (... Calculated Property | |
| logPoct/wat | 4.332 | Crippen Calculated Property | |
| McVol | 215.050 | ml/mol | McGowan Calculated Property |
| Pc | 1548.78 | kPa | Joback Calculated Property |
| Inp | 1999.00 | NIST | |
| I | [2757.00; 2757.00] |
|
|
| I | 2757.00 | NIST | |
| I | 2757.00 | NIST | |
| Tboil | 609.64 | K | Relay (... Calculated Property |
| Tc | 815.70 | K | Relay (... Calculated Property |
| Tfus | 362.66 | K | Relay (... Calculated Property |
| Vc | 0.792 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Acetophenone, 4'-methoxy, 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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