- InChI
- InChI=1S/C9H7NOS/c1-6(11)9-10-7-4-2-3-5-8(7)12-9/h2-5H,1H3
- InChI Key
- GSTOPVGJHLPSBJ-UHFFFAOYSA-N
- Formula
- C9H7NOS
- SMILES
- CC(=O)c1nc2ccccc2s1
- Molecular Weight1
- 177.22
- CAS
- 1629-78-3
- 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).
- 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 | 0.4602 | Relay (1.0) Calculated Property | |
| ΔfG° | 103.22 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 28.29 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 75.71 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.59 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.72 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.499 | Crippen Calculated Property | |
| McVol | 126.650 | ml/mol | McGowan Calculated Property |
| Pc | 4262.32 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 558.68 | K | Relay (1.0) Calculated Property |
| Tc | 833.44 | K | Relay (1.0) Calculated Property |
| Tfus | 356.94 | K | Relay (1.0) Calculated Property |
| Vc | 0.476 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Ethanone, 1-(2-benzothiazolyl)-.
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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