- InChI
- InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
- InChI Key
- IOJUPLGTWVMSFF-UHFFFAOYSA-N
- Formula
- C7H5NS
- SMILES
- c1ccc2scnc2c1
- Molecular Weight1
- 135.19
- CAS
- 95-16-9
- Other Names
-
- 1-Thia-3-azaindene
- Benzosulfonazole
- Benzothiazol
- USAF ek-4812
- Vangard BT
- o-2857
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Inp : Non-polar retention indices.
- Ip : Polar retention indices.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- S°liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔcH°liquid | -4215.15 ± 0.56 | kJ/mol | NIST |
| ΔfH°gas | 204.17 ± 0.37 | kJ/mol | NIST |
| ΔfH°liquid | 144.03 ± 0.70 | kJ/mol | NIST |
| ΔsubH° | 72.90 ± 0.60 | kJ/mol | NIST |
| ΔvapH° | [60.14; 60.14] | kJ/mol |
|
| ΔvapH° | 60.14 | kJ/mol | NIST |
| ΔvapH° | 60.14 | kJ/mol | NIST |
| IE | [8.65; 8.85] | eV |
|
| IE | 8.72 ± 0.05 | eV | NIST |
| IE | 8.65 | eV | NIST |
| IE | 8.85 | eV | NIST |
| log10WS | [-1.50; -1.50] |
|
|
| log10WS | -1.50 | Aq. Solubility Prediction | |
| log10WS | -1.50 | Estimated Solubility | |
| logPoct/wat | 2.296 | Crippen Calculated Property | |
| McVol | 96.900 | ml/mol | McGowan Calculated Property |
| Inp | [207.39; 1271.00] |
|
|
| Inp | 1224.00 | NIST | |
| Inp | 1246.00 | NIST | |
| Inp | 1221.00 | NIST | |
| Inp | 1226.00 | NIST | |
| Inp | 1223.00 | NIST | |
| Inp | 1202.00 | NIST | |
| Inp | 1207.00 | NIST | |
| Inp | 1224.00 | NIST | |
| Inp | 1187.00 | NIST | |
| Inp | 1190.00 | NIST | |
| Inp | 1227.00 | NIST | |
| Inp | 1218.00 | NIST | |
| Inp | 1246.00 | NIST | |
| Inp | 1267.00 | NIST | |
| Inp | 1221.00 | NIST | |
| Inp | 1244.30 | NIST | |
| Inp | 1269.00 | NIST | |
| Inp | 1221.00 | NIST | |
| Inp | 1207.90 | NIST | |
| Inp | 1271.00 | NIST | |
| Inp | 1231.00 | NIST | |
| Inp | 1234.00 | NIST | |
| Inp | 1226.00 | NIST | |
| Inp | 1196.00 | NIST | |
| Inp | 1221.00 | NIST | |
| Inp | 1258.00 | NIST | |
| Inp | 1187.00 | NIST | |
| Inp | 1220.00 | NIST | |
| Inp | 1224.00 | NIST | |
| Inp | 1227.00 | NIST | |
| Inp | 1222.00 | NIST | |
| Inp | 1195.00 | NIST | |
| Inp | 1267.00 | NIST | |
| Inp | 1195.00 | NIST | |
| Inp | 1201.00 | NIST | |
| Inp | 1228.00 | NIST | |
| Inp | 1228.00 | NIST | |
| Inp | 1241.00 | NIST | |
| Inp | 1248.00 | NIST | |
| Inp | 1221.00 | NIST | |
| Inp | 1230.00 | NIST | |
| Inp | 1225.00 | NIST | |
| Inp | 1246.00 | NIST | |
| Inp | 1199.00 | NIST | |
| Inp | 1221.00 | NIST | |
| Inp | 1234.00 | NIST | |
| Inp | 1244.00 | NIST | |
| Inp | 1218.00 | NIST | |
| Inp | 1183.50 | NIST | |
| Inp | 1200.00 | NIST | |
| Inp | 1236.00 | NIST | |
| Inp | 1180.00 | NIST | |
| Inp | 1245.00 | NIST | |
| Inp | 1234.00 | NIST | |
| Inp | 1243.00 | NIST | |
| Inp | 1184.00 | NIST | |
| Inp | 1186.00 | NIST | |
| Inp | 1186.00 | NIST | |
| Inp | 1186.00 | NIST | |
| Inp | 1183.00 | NIST | |
| Inp | 1183.00 | NIST | |
| Inp | 1186.00 | NIST | |
| Inp | 1193.00 | NIST | |
| Inp | 1196.00 | NIST | |
| Inp | 1216.00 | NIST | |
| Inp | 1244.00 | NIST | |
| Inp | 1245.00 | NIST | |
| Inp | 1223.00 | NIST | |
| Inp | 1231.00 | NIST | |
| Inp | 1228.00 | NIST | |
| Inp | 1230.00 | NIST | |
| Inp | 1227.00 | NIST | |
| Inp | 1234.00 | NIST | |
| Inp | 1185.00 | NIST | |
| Inp | 1224.00 | NIST | |
| Inp | 1228.00 | NIST | |
| Inp | 1187.00 | NIST | |
| Inp | 1190.00 | NIST | |
| Inp | 1216.00 | NIST | |
| Inp | 1254.00 | NIST | |
| Inp | 1246.00 | NIST | |
| Inp | 1243.00 | NIST | |
| Inp | 1243.00 | NIST | |
| Inp | 1245.00 | NIST | |
| Inp | 1186.00 | NIST | |
| Inp | 1196.00 | NIST | |
| Inp | 1198.00 | NIST | |
| Inp | 1190.00 | NIST | |
| Inp | 1178.00 | NIST | |
| Inp | Outlier 207.39 | NIST | |
| Inp | 1222.00 | NIST | |
| Inp | 1201.00 | NIST | |
| Inp | 1200.00 | NIST | |
| Inp | 1243.00 | NIST | |
| Inp | 1183.00 | NIST | |
| Inp | 1227.00 | NIST | |
| Inp | 1223.00 | NIST | |
| Ip | [1912.00; 2002.00] |
|
|
| Ip | 1948.00 | NIST | |
| Ip | 1929.00 | NIST | |
| Ip | 1937.00 | NIST | |
| Ip | 1982.00 | NIST | |
| Ip | 1982.00 | NIST | |
| Ip | 1958.00 | NIST | |
| Ip | 1961.00 | NIST | |
| Ip | 1932.00 | NIST | |
| Ip | 1961.00 | NIST | |
| Ip | 1984.00 | NIST | |
| Ip | 1968.00 | NIST | |
| Ip | 1991.00 | NIST | |
| Ip | 1947.00 | NIST | |
| Ip | 2000.00 | NIST | |
| Ip | Outlier 2002.00 | NIST | |
| Ip | 1958.00 | NIST | |
| Ip | 1973.00 | NIST | |
| Ip | 1962.00 | NIST | |
| Ip | 1962.00 | NIST | |
| Ip | 1970.00 | NIST | |
| Ip | 1959.00 | NIST | |
| Ip | 1965.00 | NIST | |
| Ip | 1962.00 | NIST | |
| Ip | 1969.00 | NIST | |
| Ip | 1996.00 | NIST | |
| Ip | 1953.00 | NIST | |
| Ip | 1984.00 | NIST | |
| Ip | 1942.00 | NIST | |
| Ip | 1947.00 | NIST | |
| Ip | 1955.00 | NIST | |
| Ip | 1952.00 | NIST | |
| Ip | 1953.00 | NIST | |
| Ip | 1968.00 | NIST | |
| Ip | 1951.00 | NIST | |
| Ip | 1951.00 | NIST | |
| Ip | 1951.00 | NIST | |
| Ip | 1936.00 | NIST | |
| Ip | 1937.00 | NIST | |
| Ip | 1950.00 | NIST | |
| Ip | Outlier 1912.00 | NIST | |
| Ip | 1955.00 | NIST | |
| Ip | 1937.00 | NIST | |
| Ip | 1956.00 | NIST | |
| Ip | Outlier 1915.00 | NIST | |
| Ip | 1996.00 | NIST | |
| Ip | 1984.00 | NIST | |
| Ip | 1984.00 | NIST | |
| Ip | 1995.00 | NIST | |
| Ip | 1959.00 | NIST | |
| Ip | 1962.00 | NIST | |
| Ip | 1942.00 | NIST | |
| Ip | 1968.00 | NIST | |
| Ip | 1937.00 | NIST | |
| S°liquid | [209.83; 209.88] | J/mol×K |
|
| S°liquid | 209.88 | J/mol×K | NIST |
| S°liquid | 209.83 | J/mol×K | NIST |
| S°liquid | 209.83 | J/mol×K | NIST |
| Tboil | [497.00; 504.20] | K |
|
| Tboil | 504.20 | K | NIST |
| Tboil | 497.00 ± 1.00 | K | NIST |
| Tfus | [273.88; 276.05] | K |
|
| Tfus | 275.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 275.29 ± 0.35 | K | NIST |
| Tfus | 276.05 ± 0.20 | K | NIST |
| Tfus | 273.88 ± 0.35 | K | NIST |
| Tfus | 274.95 ± 0.25 | K | NIST |
| Ttriple | [275.60; 275.65] | K |
|
| Ttriple | 275.65 ± 0.00 | K | NIST |
| Ttriple | 275.60 ± 0.01 | K | NIST |
| Ttriple | 275.65 ± 0.00 | K | NIST |
| Ttriple | 275.60 ± 0.01 | K | NIST |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,liquid | [189.25; 189.54] | J/mol×K | [298.15; 298.15] |
|
| Cp,liquid | 189.25 | J/mol×K | 298.15 | NIST |
| Cp,liquid | 189.54 | J/mol×K | 298.15 | NIST |
| Cp,liquid | 189.54 | J/mol×K | 298.15 | NIST |
| ΔfusH | [11.95; 12.80] | kJ/mol | [275.50; 275.60] |
|
| ΔfusH | 11.95 | kJ/mol | 275.50 | NIST |
| ΔfusH | 12.78 | kJ/mol | 275.60 | NIST |
| ΔfusH | 12.78 | kJ/mol | 275.60 | NIST |
| ΔfusH | 12.80 | kJ/mol | 275.60 | NIST |
| ΔfusH | 12.80 | kJ/mol | 275.60 | NIST |
| ΔfusH | 12.78 | kJ/mol | 275.60 | NIST |
| ΔvapH | [45.70; 58.80] | kJ/mol | [298.15; 520.00] |
|
| ΔvapH | 58.80 | kJ/mol | 298.15 | Energetic study of benzothiazole and two methylbenzothiazole derivatives: Calorimetric and computational approaches |
| ΔvapH | 58.70 | kJ/mol | 320.00 | NIST |
| ΔvapH | 58.70 | kJ/mol | 320.00 | NIST |
| ΔvapH | 56.00 | kJ/mol | 360.00 | NIST |
| ΔvapH | 56.00 | kJ/mol | 360.00 | NIST |
| ΔvapH | 53.50 | kJ/mol | 400.00 | NIST |
| ΔvapH | 53.50 | kJ/mol | 400.00 | NIST |
| ΔvapH | 50.90 | kJ/mol | 440.00 | NIST |
| ΔvapH | 50.90 | kJ/mol | 440.00 | NIST |
| ΔvapH | 48.40 | kJ/mol | 480.00 | NIST |
| ΔvapH | 48.40 | kJ/mol | 480.00 | NIST |
| ΔvapH | 45.70 | kJ/mol | 520.00 | NIST |
| ΔvapH | 45.70 | kJ/mol | 520.00 | NIST |
| ΔfusS | [46.38; 46.40] | J/mol×K | [275.60; 275.60] |
|
| ΔfusS | 46.40 | J/mol×K | 275.60 | NIST |
| ΔfusS | 46.38 | J/mol×K | 275.60 | NIST |
| ΔfusS | 46.38 | J/mol×K | 275.60 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 392.50 ± 0.50 | K | 3.30 | NIST |
Similar Compounds
Find more compounds similar to Benzothiazole.
Mixtures
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
- Extraction of benzothiazole and thiophene from their mixtures with n-heptane using tetrahexylammonium bromide-based deep eutectic solvents as extractive denitrogenation and desulfurization agents
- Energetic study of benzothiazole and two methylbenzothiazole derivatives: Calorimetric and computational approaches
- Limiting Partition Coefficients of Sulfur-Containing Aromatics in a Biphasic [bmim][MeSO4]-Supercritical CO2 System
- Solute Partitioning Between 1-n-Butyl-3-methylimidazolium Trifluoromethanesulfonate Ionic Liquid and Supercritical CO2
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
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