- InChI
- InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2
- InChI Key
- TUBQDCKAWGHZPF-UHFFFAOYSA-N
- Formula
- C9H6N2S3
- SMILES
- N#CSCSc1nc2ccccc2s1
- Molecular Weight1
- 238.35
- CAS
- 21564-17-0
- Other Names
-
- (benzothiazol-2-ylthio)methyl thiocyanate
- 2-(Thiocyanomethylthio)benzothiazole
- 2-[(Thiocyanatomethyl)thio]benzothiazole
- Alentisan
- Benthiazole
- Busan
- Busan 1030
- Busan 15
- Busan 30
- Busan 30-1
- Busan 30A
- Busan 30I
- Busan 70
- Busan 71
- Busan 72
- Busan 72A
- Delsan 30
- Ichiban
- KVK 733059
- Sancelant TMB
- Superdavloxan
- TCMTB
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| logPoct/wat | 3.560 | Crippen Calculated Property | |
| McVol | 159.160 | ml/mol | McGowan Calculated Property |
| Tfus | 341.05 | K | Relay (1.0) Calculated Property |
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.
Similar Compounds
Find more compounds similar to Thiocyanic acid, (2-benzothiazolylthio)methyl ester.
Mixtures
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
- Solubility of Organic Biocides in Supercritical CO2 and CO2 + Cosolvent Mixtures
- 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.
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