- InChI
- InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3
- InChI Key
- DBZAKQWXICEWNW-UHFFFAOYSA-N
- Formula
- C6H6N2O
- SMILES
- CC(=O)c1cnccn1
- Molecular Weight1
- 122.12
- CAS
- 22047-25-2
- Other Names
-
- 2-Acetylpyrazine
- Ethanone, 1-pyrazinyl-
- Ketone, methyl pyrazinyl
- pyrazin-1-ylethan-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 | 0.4279 | Relay (1.0) Calculated Property | |
| ΔfG° | 79.92 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 21.51 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 64.79 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.56 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.02 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.679 | Crippen Calculated Property | |
| McVol | 93.170 | ml/mol | McGowan Calculated Property |
| Pc | 4914.17 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [987.00; 1036.00] |
|
|
| Inp | 987.00 | NIST | |
| Inp | 1031.00 | NIST | |
| Inp | 998.00 | NIST | |
| Inp | 1021.00 | NIST | |
| Inp | 1025.00 | NIST | |
| Inp | 1022.00 | NIST | |
| Inp | 1023.00 | NIST | |
| Inp | 1022.00 | NIST | |
| Inp | 1036.00 | NIST | |
| Inp | 1029.00 | NIST | |
| Inp | 1000.00 | NIST | |
| Inp | 998.00 | NIST | |
| Inp | 1003.00 | NIST | |
| Inp | 1023.00 | NIST | |
| Inp | 993.00 | NIST | |
| Inp | 993.00 | NIST | |
| Inp | 1022.00 | NIST | |
| Inp | 1022.00 | NIST | |
| Inp | 1023.00 | NIST | |
| Inp | 1032.00 | NIST | |
| Inp | 1026.00 | NIST | |
| Inp | 1023.00 | NIST | |
| Inp | 1021.00 | NIST | |
| Inp | 993.00 | NIST | |
| Inp | 1022.00 | NIST | |
| Inp | 1023.00 | NIST | |
| Inp | 1021.00 | NIST | |
| Inp | 987.00 | NIST | |
| Inp | 1036.00 | NIST | |
| I | [1597.00; 1665.00] |
|
|
| I | 1599.00 | NIST | |
| I | 1622.00 | NIST | |
| I | 1634.00 | NIST | |
| I | 1631.00 | NIST | |
| I | 1631.00 | NIST | |
| I | 1650.00 | NIST | |
| I | 1622.00 | NIST | |
| I | 1646.00 | NIST | |
| I | 1650.00 | NIST | |
| I | 1633.00 | NIST | |
| I | 1618.00 | NIST | |
| I | 1627.00 | NIST | |
| I | 1627.00 | NIST | |
| I | 1619.00 | NIST | |
| I | 1629.00 | NIST | |
| I | 1639.00 | NIST | |
| I | 1632.00 | NIST | |
| I | 1604.00 | NIST | |
| I | 1636.00 | NIST | |
| I | 1604.00 | NIST | |
| I | 1647.00 | NIST | |
| I | 1647.00 | NIST | |
| I | 1656.00 | NIST | |
| I | 1608.00 | NIST | |
| I | 1609.00 | NIST | |
| I | 1662.00 | NIST | |
| I | 1662.00 | NIST | |
| I | 1638.00 | NIST | |
| I | 1636.00 | NIST | |
| I | 1629.00 | NIST | |
| I | 1632.00 | NIST | |
| I | 1632.00 | NIST | |
| I | 1665.00 | NIST | |
| I | 1634.00 | NIST | |
| I | 1665.00 | NIST | |
| I | 1627.00 | NIST | |
| I | 1618.00 | NIST | |
| I | 1621.00 | NIST | |
| I | 1621.00 | NIST | |
| I | 1646.00 | NIST | |
| I | 1614.00 | NIST | |
| I | 1665.00 | NIST | |
| I | 1644.00 | NIST | |
| I | 1617.00 | NIST | |
| I | 1638.00 | NIST | |
| I | 1607.00 | NIST | |
| I | 1597.00 | NIST | |
| I | 1621.00 | NIST | |
| I | 1644.00 | NIST | |
| I | 1622.00 | NIST | |
| I | 1627.00 | NIST | |
| I | 1639.00 | NIST | |
| I | 1647.00 | NIST | |
| I | 1599.00 | NIST | |
| I | 1609.00 | NIST | |
| I | 1629.00 | NIST | |
| I | 1665.00 | NIST | |
| Tboil | 482.57 | K | Relay (1.0) Calculated Property |
| Tc | 744.99 | K | Relay (1.0) Calculated Property |
| Tfus | 343.45 | K | Relay (1.0) Calculated Property |
| Vc | 0.347 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Acetylpyrazine.
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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