- InChI
- InChI=1S/C12H9NO/c14-12(10-5-2-1-3-6-10)11-7-4-8-13-9-11/h1-9H
- InChI Key
- RYMBAPVTUHZCNF-UHFFFAOYSA-N
- Formula
- C12H9NO
- SMILES
- O=C(c1ccccc1)c1cccnc1
- Molecular Weight1
- 183.21
- CAS
- 5424-19-1
- Other Names
-
- Methanone, phenyl-3-pyridinyl-
- Ketone, phenyl 3-pyridyl
- 3-Benzoylpyridine
- Pyridine, 3-benzoyl-
- 3-Pyridyl phenyl ketone
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- 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).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.5027 | Relay (1.0) Calculated Property | |
| PAff | 934.10 | kJ/mol | NIST |
| BasG | 902.30 | kJ/mol | NIST |
| ΔfG° | 165.48 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 98.87 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 90.14 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.60 ± 0.10 | eV | NIST |
| log10WS | -2.26 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.313 | Crippen Calculated Property | |
| McVol | 143.970 | ml/mol | McGowan Calculated Property |
| Pc | 3692.10 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | [580.20; 591.70] | K |
|
| Tboil | 580.20 | K | NIST |
| Tboil | 591.70 | K | NIST |
| Tboil | 591.50 ± 0.50 | K | NIST |
| Tc | 868.15 | K | Relay (1.0) Calculated Property |
| Tfus | 315.00 | K | NIST |
| Vc | 0.534 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 428.00 ± 1.00 | K | 0.34 | NIST |
Similar Compounds
Find more compounds similar to Phenyl 3-pyridyl ketone.
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
- McGowan Method
- NIST Webbook
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