- InChI
- InChI=1S/C5H7NS/c1-4-5(2)7-3-6-4/h3H,1-2H3
- InChI Key
- UWSONZCNXUSTKW-UHFFFAOYSA-N
- Formula
- C5H7NS
- SMILES
- Cc1ncsc1C
- Molecular Weight1
- 113.18
- CAS
- 3581-91-7
- Other Names
-
- 4,5-Dimethylthiazole
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Ip : Polar retention indices.
- Tboilr : Boiling point at reduced pressure (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| logPoct/wat | 1.760 | Crippen Calculated Property | |
| McVol | 88.180 | ml/mol | McGowan Calculated Property |
| Inp | [906.00; 951.00] |
|
|
| Inp | 941.00 | NIST | |
| Inp | 922.00 | NIST | |
| Inp | 941.00 | NIST | |
| Inp | 928.00 | NIST | |
| Inp | 936.00 | NIST | |
| Inp | 907.00 | NIST | |
| Inp | 910.00 | NIST | |
| Inp | 928.00 | NIST | |
| Inp | 951.00 | NIST | |
| Inp | 947.00 | NIST | |
| Inp | 906.00 | NIST | |
| Inp | 933.00 | NIST | |
| Inp | 926.00 | NIST | |
| Inp | 906.00 | NIST | |
| Inp | 910.00 | NIST | |
| Inp | 937.00 | NIST | |
| Inp | 945.00 | NIST | |
| Inp | 945.00 | NIST | |
| Inp | 933.00 | NIST | |
| Inp | 929.00 | NIST | |
| Inp | 909.00 | NIST | |
| Inp | 907.00 | NIST | |
| Inp | 910.00 | NIST | |
| Inp | 917.00 | NIST | |
| Inp | 907.00 | NIST | |
| Inp | 910.00 | NIST | |
| Inp | 929.00 | NIST | |
| Inp | 941.00 | NIST | |
| Ip | [1324.00; 1409.00] |
|
|
| Ip | Outlier 1324.00 | NIST | |
| Ip | 1376.00 | NIST | |
| Ip | 1374.00 | NIST | |
| Ip | 1374.00 | NIST | |
| Ip | 1372.00 | NIST | |
| Ip | 1409.00 | NIST | |
| Ip | 1409.00 | NIST | |
| Ip | 1377.00 | NIST | |
| Ip | 1378.00 | NIST | |
| Ip | 1360.00 | NIST | |
| Ip | 1341.00 | NIST | |
| Ip | 1371.00 | NIST | |
| Ip | 1359.00 | NIST | |
| Ip | 1372.00 | NIST | |
| Ip | 1379.00 | NIST | |
| Ip | 1381.00 | NIST | |
| Ip | 1370.00 | NIST | |
| Ip | 1379.00 | NIST | |
| Ip | 1378.00 | NIST | |
| Ip | 1359.00 | NIST | |
| Ip | 1379.00 | NIST | |
| Ip | Outlier 1324.00 | NIST | |
| Tfus | 356.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 431.20 | K | 98.90 | NIST |
Similar Compounds
Find more compounds similar to Thiazole, 4,5-dimethyl-.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- 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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that the value is more than 2 standard deviations away from the
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