- InChI
- InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3
- InChI Key
- IGJQUJNPMOYEJY-UHFFFAOYSA-N
- Formula
- C6H7NO
- SMILES
- CC(=O)c1ccc[nH]1
- Molecular Weight1
- 109.13
- CAS
- 1072-83-9
- Other Names
-
- 1-(1H-pyrrol-2-yl)1-ethanone
- 1-(1H-pyrrol-2-yl)ethan-1-one
- 1-(1H-pyrrol-2-yl)ethanone
- 1-(1H-pyrrol-2-yl)ethanone (acetylpyrrole)
- 1-(1H-pyrrole-2-yl)-ethanone
- 1H-Pyrrole, 2-acetyl
- 2-Acetyl-1H-pyrrole
- 2-Pyrrolyl methyl ketone
- 2-acetylpyrrole
- Ethanone, 1-(1H-pyrrole-2-yl)-
- Ketone, methyl pyrrol-2-yl
- Methyl pyrrol-2-yl ketone
- Pyrrole, 2-acetyl
- Pyrrole-«alpha»-methyl ketone
- pyrrole, 2-acetyl-
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (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 | 0.4213 | Relay (... Calculated Property | |
| ΔfG° | 4.65 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -94.76 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 14.08 | kJ/mol | Enthalp... |
| ΔsubH° | 81.20 ± 1.00 | kJ/mol | NIST |
| ΔvapH° | 68.85 | kJ/mol | Relay (... Calculated Property |
| IE | 8.72 ± 0.05 | eV | NIST |
| log10WS | -1.10 | Relay (... Calculated Property | |
| logPoct/wat | 0.735 | Crippen Calculated Property | |
| McVol | 87.490 | ml/mol | McGowan Calculated Property |
| Pc | 4867.08 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [1021.00; 1098.00] |
|
|
| Inp | 1050.00 | NIST | |
| Inp | 1064.00 | NIST | |
| Inp | 1065.00 | NIST | |
| Inp | 1062.00 | NIST | |
| Inp | 1072.00 | NIST | |
| Inp | 1060.00 | NIST | |
| Inp | Outlier 1095.00 | NIST | |
| Inp | 1026.00 | NIST | |
| Inp | 1086.00 | NIST | |
| Inp | 1087.00 | NIST | |
| Inp | 1068.00 | NIST | |
| Inp | 1028.00 | NIST | |
| Inp | 1084.00 | NIST | |
| Inp | 1087.00 | NIST | |
| Inp | 1034.00 | NIST | |
| Inp | 1058.00 | NIST | |
| Inp | 1063.20 | NIST | |
| Inp | 1038.00 | NIST | |
| Inp | 1030.00 | NIST | |
| Inp | 1061.00 | NIST | |
| Inp | 1063.00 | NIST | |
| Inp | 1059.00 | NIST | |
| Inp | 1060.00 | NIST | |
| Inp | 1022.00 | NIST | |
| Inp | 1060.00 | NIST | |
| Inp | Outlier 1098.00 | NIST | |
| Inp | 1060.00 | NIST | |
| Inp | 1065.00 | NIST | |
| Inp | 1072.00 | NIST | |
| Inp | 1060.00 | NIST | |
| Inp | 1060.00 | NIST | |
| Inp | 1064.00 | NIST | |
| Inp | 1059.00 | NIST | |
| Inp | 1067.00 | NIST | |
| Inp | 1048.00 | NIST | |
| Inp | 1047.00 | NIST | |
| Inp | 1043.00 | NIST | |
| Inp | 1024.00 | NIST | |
| Inp | 1035.00 | NIST | |
| Inp | 1051.00 | NIST | |
| Inp | 1024.00 | NIST | |
| Inp | 1021.00 | NIST | |
| Inp | 1022.00 | NIST | |
| Inp | 1023.00 | NIST | |
| Inp | 1023.00 | NIST | |
| Inp | 1075.00 | NIST | |
| Inp | 1069.00 | NIST | |
| Inp | 1074.00 | NIST | |
| Inp | 1047.00 | NIST | |
| Inp | 1065.00 | NIST | |
| Inp | 1063.00 | NIST | |
| Inp | 1028.00 | NIST | |
| Inp | 1074.00 | NIST | |
| Inp | 1036.00 | NIST | |
| Inp | 1059.00 | NIST | |
| Inp | 1021.00 | NIST | |
| Inp | 1050.00 | NIST | |
| Inp | 1030.00 | NIST | |
| Inp | 1063.00 | NIST | |
| Inp | 1042.00 | NIST | |
| Inp | 1064.00 | NIST | |
| Inp | 1063.20 | NIST | |
| Inp | 1050.00 | NIST | |
| Inp | 1065.00 | NIST | |
| Inp | 1026.00 | NIST | |
| Inp | 1084.00 | NIST | |
| I | [1925.00; 2020.00] |
|
|
| I | 1952.00 | NIST | |
| I | 1971.00 | NIST | |
| I | 1975.00 | NIST | |
| I | 1960.00 | NIST | |
| I | 2002.00 | NIST | |
| I | 1977.00 | NIST | |
| I | 1977.00 | NIST | |
| I | 1974.00 | NIST | |
| I | 1933.00 | NIST | |
| I | 1978.00 | NIST | |
| I | 1977.00 | NIST | |
| I | 1970.00 | NIST | |
| I | 1970.00 | NIST | |
| I | 1980.00 | NIST | |
| I | 1980.00 | NIST | |
| I | 1949.00 | NIST | |
| I | 1983.00 | NIST | |
| I | 2006.00 | NIST | |
| I | 2003.00 | NIST | |
| I | 2008.00 | NIST | |
| I | 1967.00 | NIST | |
| I | 2006.00 | NIST | |
| I | 1960.00 | NIST | |
| I | 1972.00 | NIST | |
| I | 1943.00 | NIST | |
| I | 1974.00 | NIST | |
| I | 1984.00 | NIST | |
| I | 1983.00 | NIST | |
| I | 1966.00 | NIST | |
| I | 1983.00 | NIST | |
| I | 2006.00 | NIST | |
| I | 2008.00 | NIST | |
| I | 2003.00 | NIST | |
| I | 1970.00 | NIST | |
| I | 1970.00 | NIST | |
| I | 1973.00 | NIST | |
| I | Outlier 1925.00 | NIST | |
| I | 1967.00 | NIST | |
| I | 1957.00 | NIST | |
| I | 1970.00 | NIST | |
| I | Outlier 2020.00 | NIST | |
| I | 1927.00 | NIST | |
| I | 1959.00 | NIST | |
| I | 1950.00 | NIST | |
| I | 1969.00 | NIST | |
| I | 1949.00 | NIST | |
| I | 1950.00 | NIST | |
| I | 1986.00 | NIST | |
| I | 1935.00 | NIST | |
| I | 1930.00 | NIST | |
| I | 1930.00 | NIST | |
| I | 1972.00 | NIST | |
| I | 2006.00 | NIST | |
| I | 1960.00 | NIST | |
| I | 1983.00 | NIST | |
| I | 2003.00 | NIST | |
| I | 1967.00 | NIST | |
| I | 1959.00 | NIST | |
| Tboil | [493.00; 493.20] | K |
|
| Tboil | 493.20 | K | NIST |
| Tboil | 493.00 | K | NIST |
| Tc | 727.96 | K | Relay (... Calculated Property |
| Tfus | [363.00; 363.00] | K |
|
| Tfus | 363.00 | K | NIST |
| Tfus | 363.00 ± 3.00 | K | NIST |
| Vc | 0.325 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | 14.08 | kJ/mol | 363.00 | NIST |
| ΔsubH | 81.30 ± 1.00 | kJ/mol | 285.00 | NIST |
Similar Compounds
Find more compounds similar to Ethanone, 1-(1H-pyrrol-2-yl)-.
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
- Enthalpies of combustion and formation of 2-acetylpyrrole, 2-acetylfuran and 2-acetylthiophene
- McGowan Method
- NIST Webbook
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