- InChI
- InChI=1S/C16H12F5NO3/c1-7(8-3-4-10(23)11(5-8)24-2)22-25-6-9-12(17)14(19)16(21)15(20)13(9)18/h3-5,23H,6H2,1-2H3
- InChI Key
- LHUFENWHXCIVAC-UHFFFAOYSA-N
- Formula
- C16H12F5NO3
- SMILES
-
COc1cc(C(C)=NOCc2c(F)c(F)c(F)c
(F)c2F)ccc1O - Molecular Weight1
- 361.26
- 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 | 0.9110 | Relay (... Calculated Property | |
| ΔfG° | -772.81 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -946.24 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 99.27 | kJ/mol | Relay (... Calculated Property |
| IE | 8.08 | eV | Relay (... Calculated Property |
| log10WS | -5.61 | Relay (... Calculated Property | |
| logPoct/wat | 4.037 | Crippen Calculated Property | |
| McVol | 220.920 | ml/mol | McGowan Calculated Property |
| Pc | 1747.74 | kPa | Joback Calculated Property |
| Inp | 2037.00 | NIST | |
| I | 3176.00 | NIST | |
| Tboil | 617.86 | K | Relay (... Calculated Property |
| Tc | 860.63 | K | Relay (... Calculated Property |
| Tfus | 395.86 | K | Relay (... Calculated Property |
| Vc | 0.804 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Acetophenone, 4'-hydroxy-3'-methoxy, 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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