- InChI
- InChI=1S/C7H8N2O/c1-5-7(6(2)10)9-4-3-8-5/h3-4H,1-2H3
- InChI Key
- QUNOTZOHYZZWKQ-UHFFFAOYSA-N
- Formula
- C7H8N2O
- SMILES
- CC(=O)c1nccnc1C
- Molecular Weight1
- 136.15
- CAS
- 23787-80-6
- Other Names
-
- Ethanone, 1-(3-methylpyrazinyl)-
- 1-(3-Methyl-2-pyrazinyl)ethanone
- 1-[3-Methyl-2-pyrazinyl]-1-ethanone
- 3-Acetyl-2-methylpyrazine
- Pyrazine, 2-acetyl-3-methyl
- Pyrazine, 3-acetyl-2-methyl
- 1-(3-methylpyrazinyl)ethan-1-one
- 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 | 0.4605 | Relay (... Calculated Property | |
| ΔfG° | 77.10 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -17.72 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 60.19 | kJ/mol | Relay (... Calculated Property |
| IE | 9.12 | eV | Relay (... Calculated Property |
| log10WS | -0.23 | Relay (... Calculated Property | |
| logPoct/wat | 0.988 | Crippen Calculated Property | |
| McVol | 107.260 | ml/mol | McGowan Calculated Property |
| Pc | 4395.90 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [1061.00; 1128.00] |
|
|
| Inp | 1080.00 | NIST | |
| Inp | 1097.00 | NIST | |
| Inp | Outlier 1128.00 | NIST | |
| Inp | 1089.00 | NIST | |
| Inp | 1112.00 | NIST | |
| Inp | 1061.00 | NIST | |
| Inp | 1061.00 | NIST | |
| Inp | 1061.00 | NIST | |
| Inp | 1082.00 | NIST | |
| Inp | 1069.00 | NIST | |
| Inp | 1080.00 | NIST | |
| I | [1615.00; 1640.00] |
|
|
| I | 1628.00 | NIST | |
| I | 1640.00 | NIST | |
| I | 1630.00 | NIST | |
| I | Outlier 1615.00 | NIST | |
| I | 1635.00 | NIST | |
| I | 1629.00 | NIST | |
| I | 1627.00 | NIST | |
| I | 1635.00 | NIST | |
| I | 1635.00 | NIST | |
| Tboil | 489.47 | K | Relay (... Calculated Property |
| Tc | 739.36 | K | Relay (... Calculated Property |
| Tfus | 318.95 | K | Relay (... Calculated Property |
| Vc | 0.403 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 2-Acetyl-3-methylpyrazine.
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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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.