- InChI
- InChI=1S/C6H7NO/c1-5(8)6-2-3-7-4-6/h2-4,7H,1H3
- InChI Key
- KHHSXHXUQVNBGA-UHFFFAOYSA-N
- Formula
- C6H7NO
- SMILES
- CC(=O)c1cc[nH]c1
- Molecular Weight1
- 109.13
- Other Names
-
- 3-Acetylpyrrole
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (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).
- 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 | 0.4166 | Relay (1.0) Calculated Property | |
| ΔfG° | -2.78 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -104.77 | kJ/mol | Relay (1.0) Calculated Property |
| ΔsubH° | 94.70 ± 0.50 | kJ/mol | NIST |
| ΔvapH° | 67.99 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.98 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.67 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.735 | Crippen Calculated Property | |
| McVol | 87.490 | ml/mol | McGowan Calculated Property |
| Pc | 4671.52 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 502.08 | K | Relay (1.0) Calculated Property |
| Tc | 745.86 | K | Relay (1.0) Calculated Property |
| Tfus | 341.67 | K | Relay (1.0) Calculated Property |
| Vc | 0.324 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔsubH | 93.20 ± 0.50 | kJ/mol | 327.00 | NIST |
Similar Compounds
Find more compounds similar to 3-Acetyl-1H-pyrroline.
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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