- 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-
- 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).
- 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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry.
Do not hesitate to contact us for your projects.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 14.08 | kJ/mol | Enthalp... |
| ΔsubH° | 81.20 ± 1.00 | kJ/mol | NIST |
| IE | 8.72 ± 0.05 | eV | NIST |
| log10WS | -1.35 | Crippen Calculated Property | |
| logPoct/wat | 0.735 | Crippen Calculated Property | |
| McVol | 87.490 | ml/mol | McGowan 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 |
| Tfus | [363.00; 363.00] | K |
|
| Tfus | 363.00 | K | NIST |
| Tfus | 363.00 ± 3.00 | K | NIST |
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
- Crippen Method
- Crippen Method
- Enthalpies of combustion and formation of 2-acetylpyrrole, 2-acetylfuran and 2-acetylthiophene
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
Take the time to validate and double check the source of the data.
Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.