- InChI
- InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3
- InChI Key
- BEGLCMHJXHIJLR-UHFFFAOYSA-N
- Formula
- C4H5NOS
- SMILES
- Cn1sccc1=O
- Molecular Weight1
- 115.15
- CAS
- 2682-20-4
- Other Names
-
- 2-Methyl-3(2H)-isothiazolone
- 2-methyl-2H-isothiazol-3-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.
- 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 | 0.3869 | Relay (1.0) Calculated Property | |
| ΔfG° | 47.10 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -44.15 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 66.14 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.63 | eV | Relay (1.0) Calculated Property |
| log10WS | 0.55 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.447 | Crippen Calculated Property | |
| McVol | 79.960 | ml/mol | McGowan Calculated Property |
| Pc | 5390.23 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 1431.00 | NIST | |
| Tboil | 509.99 | K | Relay (1.0) Calculated Property |
| Tc | 702.66 | K | Relay (1.0) Calculated Property |
| Tfus | 353.27 | K | Relay (1.0) Calculated Property |
| Vc | 0.279 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
![Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 2-methyl-4-oxo-3-(2,4-pentadienyl)-2-cyclopenten-1-yl ester, [1R-[1«alpha»[S*(Z)],3«beta»]]-.](data:image/png;base64,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)
Find more compounds similar to 3(2H)-Isothiazolone, 2-methyl-.
Sources
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- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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