- 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
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- I : 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).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (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 | 0.3257 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -4215.15 ± 0.56 | kJ/mol | NIST |
| ΔfG° | 240.89 | kJ/mol | Relay (1.0-beta) Calculated Property |
| 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 | 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 |
| Pc | 5452.60 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [207.39; 1271.00] |
|
|
| 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 | 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 | 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 | 1224.00 | NIST | |
| Inp | 1246.00 | NIST | |
| Inp | 1221.00 | NIST | |
| Inp | 1226.00 | 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 | |
| I | [1912.00; 2002.00] |
|
|
| I | 1948.00 | NIST | |
| I | 1929.00 | NIST | |
| I | 1937.00 | NIST | |
| I | 1982.00 | NIST | |
| I | 1982.00 | NIST | |
| I | 1958.00 | NIST | |
| I | 1961.00 | NIST | |
| I | 1932.00 | NIST | |
| I | 1961.00 | NIST | |
| I | 1984.00 | NIST | |
| I | 1968.00 | NIST | |
| I | 1991.00 | NIST | |
| I | 1947.00 | NIST | |
| I | 2000.00 | NIST | |
| I | Outlier 2002.00 | NIST | |
| I | 1958.00 | NIST | |
| I | 1973.00 | NIST | |
| I | 1962.00 | NIST | |
| I | 1962.00 | NIST | |
| I | 1970.00 | NIST | |
| I | 1959.00 | NIST | |
| I | 1965.00 | NIST | |
| I | 1962.00 | NIST | |
| I | 1969.00 | NIST | |
| I | 1996.00 | NIST | |
| I | 1953.00 | NIST | |
| I | 1984.00 | NIST | |
| I | 1942.00 | NIST | |
| I | 1947.00 | NIST | |
| I | 1955.00 | NIST | |
| I | 1952.00 | NIST | |
| I | 1953.00 | NIST | |
| I | 1968.00 | NIST | |
| I | 1951.00 | NIST | |
| I | 1951.00 | NIST | |
| I | 1951.00 | NIST | |
| I | 1936.00 | NIST | |
| I | 1937.00 | NIST | |
| I | 1950.00 | NIST | |
| I | Outlier 1912.00 | NIST | |
| I | 1955.00 | NIST | |
| I | 1937.00 | NIST | |
| I | 1956.00 | NIST | |
| I | Outlier 1915.00 | NIST | |
| I | 1996.00 | NIST | |
| I | 1984.00 | NIST | |
| I | 1984.00 | NIST | |
| I | 1995.00 | NIST | |
| I | 1959.00 | NIST | |
| I | 1962.00 | NIST | |
| I | 1942.00 | NIST | |
| I | 1968.00 | NIST | |
| I | 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 |
| Tc | 777.20 | K | Relay (1.0) Calculated Property |
| Tfus | [273.88; 276.05] | K |
|
| 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 |
| Vc | 0.357 | m3/kmol | Relay (1.0) Calculated Property |
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 |
| 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 | 56.00 | kJ/mol | 360.00 | NIST |
| ΔvapH | 53.50 | kJ/mol | 400.00 | NIST |
| ΔvapH | 50.90 | kJ/mol | 440.00 | NIST |
| ΔvapH | 48.40 | kJ/mol | 480.00 | 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 |
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
- 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
- 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
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
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