- InChI
- InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
- InChI Key
- YXIWHUQXZSMYRE-UHFFFAOYSA-N
- Formula
- C7H5NS2
- SMILES
- Sc1nc2ccccc2s1
- Molecular Weight1
- 167.25
- CAS
- 149-30-4
- Other Names
-
- 1,3-Benzothiazole-2-thione
- 2(3H)-BENZOTHIAZOLETHIONE
- 2-Benzothiazolethiol
- 2-Benzothiazolinethione
- 2-Benzothiazolyl mercaptan
- 2-MBT
- 2-Mercaptobenzothiazole (2-MBT)
- 2-Mercaptobenzthiazole
- 2-Mercptobenzothiazole
- 2-Merkaptobenzotiazol
- 2-Merkaptobenzthiazol
- ACCEL M
- AG 63
- Accelerator M
- Accelerator Mercapto
- BENZOTHIAZOLETHIOL
- Benzo[d]thiazole-2-thiol
- Benzothiazole, 2-mercapto-
- Benzothiazole, mercapto-
- Benzothiazole-2-thione
- Captax
- Dermacid
- Ekagom G
- Kaptaks
- Kaptax
- MBT
- Mebetizole
- Mebithizol
- Mercaptobenzothiazol
- Mercaptobenzothiazole
- Mercaptobenzthiazole
- Mertax
- NCI-C56519
- Nocceler M
- Nuodeb 84
- Pennac mbt powder
- Perkacit MBT
- Pneumax MBT
- Rokon
- Rotax
- Royal MBT
- Soxinol M
- Sulfadene
- Thiotax
- USAF GY-3
- USAF XR-29
- Vulkacit M
- Vulkacit Mercapto
- Vulkacit Mercapto/C
- benzothiazole-2-thiol
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion 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).
- 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 | 0.3693 | Relay (1.0) Calculated Property | |
| ΔfG° | 226.47 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 209.42 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.56 | kJ/mol | Combustion energies and formation enthalpies of 2-SH-benzazoles |
| ΔvapH° | 95.82 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.99 | eV | NIST |
| log10WS | [-3.18; -3.18] |
|
|
| log10WS | -3.18 | Aq. Solubility Prediction | |
| log10WS | -3.18 | Estimated Solubility | |
| logPoct/wat | 2.585 | Crippen Calculated Property | |
| McVol | 113.250 | ml/mol | McGowan Calculated Property |
| Pc | 5282.91 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1944.00; 1944.00] |
|
|
| Inp | 1944.00 | NIST | |
| Inp | 1944.00 | NIST | |
| Tboil | 528.72 | K | Relay (1.0) Calculated Property |
| Tc | 839.79 | K | Relay (1.0) Calculated Property |
| Tfus | [454.75; 455.15] | K |
|
| Tfus | 454.75 ± 0.30 | K | NIST |
| Tfus | 455.15 ± 0.20 | K | NIST |
| Vc | 0.394 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | [20.56; 22.30] | kJ/mol | [453.50; 455.90] |
|
| ΔfusH | 20.56 | kJ/mol | 453.50 | NIST |
| ΔfusH | 22.30 ± 0.20 | kJ/mol | 455.90 | NIST |
Similar Compounds
Find more compounds similar to 2-Mercaptobenzothiazole.
Mixtures
- 2-Mercaptobenzothiazole + Methyl Alcohol
- 1-Propanol + 2-Mercaptobenzothiazole
- 2-Mercaptobenzothiazole + 1-Butanol
- 2-Mercaptobenzothiazole + 1-Propanol, 2-methyl-
- Isopropyl Alcohol + 2-Mercaptobenzothiazole
- Acetonitrile + 2-Mercaptobenzothiazole
- 2-Mercaptobenzothiazole + Ethyl Acetate
- Toluene + 2-Mercaptobenzothiazole
- 2-Butanone + 2-Mercaptobenzothiazole
- 2-Mercaptobenzothiazole + 1,4-Dioxane
- Trichloromethane + 2-Mercaptobenzothiazole
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
- Combustion energies and formation enthalpies of 2-SH-benzazoles
- Thermodynamic functions for solubility of 2-mercaptobenzothiazole in eleven pure organic solvents at temperatures from 273.15 K to 318.15 K and mixing properties of solutions
- KDB
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
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