- InChI
- InChI=1S/C6H8S/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3
- InChI Key
- JCCCMAAJYSNBPR-UHFFFAOYSA-N
- Formula
- C6H8S
- SMILES
- CCc1cccs1
- Molecular Weight1
- 112.19
- CAS
- 872-55-9
- Other Names
-
- 2-Ethylthiophenol
- 2-ethylthiophene
- ΔfH°gas : Enthalpy of formation 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).
- Pvap : Vapor pressure (kPa).
- ρl : Liquid Density (kg/m3).
- Inp : Non-polar retention indices.
- I : 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 |
|---|---|---|---|
| ΔfH°gas | 45.56 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 39.70 ± 0.90 | kJ/mol | NIST |
| IE | [8.57; 8.80] | eV |
|
| IE | 8.57 | eV | NIST |
| IE | 8.67 ± 0.05 | eV | NIST |
| IE | 8.80 ± 0.20 | eV | NIST |
| log10WS | -2.59 | Aq. Solubility Prediction | |
| logPoct/wat | 2.310 | Crippen Calculated Property | |
| McVol | 92.290 | ml/mol | McGowan Calculated Property |
| Pc | 3727.88 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [837.00; 905.00] |
|
|
| Inp | Outlier 905.00 | NIST | |
| Inp | 850.00 | NIST | |
| Inp | 845.00 | NIST | |
| Inp | 850.00 | NIST | |
| Inp | 845.00 | NIST | |
| Inp | Outlier 905.00 | NIST | |
| Inp | 871.00 | NIST | |
| Inp | 846.00 | NIST | |
| Inp | 847.00 | NIST | |
| Inp | 871.00 | NIST | |
| Inp | 880.00 | NIST | |
| Inp | 870.00 | NIST | |
| Inp | 870.00 | NIST | |
| Inp | 872.00 | NIST | |
| Inp | 872.00 | NIST | |
| Inp | 868.00 | NIST | |
| Inp | 871.00 | NIST | |
| Inp | 861.00 | NIST | |
| Inp | 844.00 | NIST | |
| Inp | 844.00 | NIST | |
| Inp | 869.00 | NIST | |
| Inp | 874.00 | NIST | |
| Inp | 837.00 | NIST | |
| Inp | 850.00 | NIST | |
| Inp | 847.00 | NIST | |
| Inp | 874.00 | NIST | |
| Inp | 845.00 | NIST | |
| Inp | 846.00 | NIST | |
| Inp | 845.00 | NIST | |
| Inp | 846.00 | NIST | |
| Inp | 868.00 | NIST | |
| Inp | 871.00 | NIST | |
| Inp | 861.00 | NIST | |
| Inp | 851.00 | NIST | |
| Inp | 868.00 | NIST | |
| Inp | 871.00 | NIST | |
| Inp | 870.00 | NIST | |
| I | [1161.00; 1191.00] |
|
|
| I | 1172.00 | NIST | |
| I | 1177.00 | NIST | |
| I | 1177.00 | NIST | |
| I | 1167.00 | NIST | |
| I | 1161.00 | NIST | |
| I | 1162.00 | NIST | |
| I | 1179.00 | NIST | |
| I | 1170.00 | NIST | |
| I | 1170.00 | NIST | |
| I | 1191.00 | NIST | |
| I | 1185.00 | NIST | |
| I | 1183.00 | NIST | |
| I | 1162.00 | NIST | |
| I | 1173.00 | NIST | |
| I | 1180.00 | NIST | |
| I | 1182.00 | NIST | |
| I | 1180.00 | NIST | |
| I | 1182.00 | NIST | |
| I | 1179.00 | NIST | |
| I | 1172.00 | NIST | |
| I | 1162.00 | NIST | |
| I | 1179.00 | NIST | |
| Tboil | [406.15; 407.20] | K |
|
| Tboil | 407.15 | K | Isobaric vapor-liquid equilibrium for binary systemof 2-ethylthiophene + n-octane at 101.33 kPa |
| Tboil | 407.14 | K | Phase equilibria of three binary systems containing 2,5-dimethylthiophene and 2-ethylthiophene in hydrocarbons |
| Tboil | 407.20 | K | NIST |
| Tboil | 406.15 ± 2.00 | K | NIST |
| Tboil | 407.00 ± 4.00 | K | NIST |
| Tc | 608.22 | K | Relay (1.0) Calculated Property |
| Tfus | 185.74 | K | Relay (1.0) Calculated Property |
| Vc | 0.336 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 |
|---|---|---|---|---|
| ΔvapH | 39.70 | kJ/mol | 353.50 | NIST |
| Pvap | [33.26; 111.40] | kPa | [373.10; 413.15] |
|
| Pvap | 33.26 | kPa | 373.10 | Phase Equilibria on Four Binary Systems: 1,2-Dichloroethane + trans-1,2-Dichloroethylene, 1-Octene + 2-Methyl Thiophene, 2-Ethyl Thiophene + 2,2,4-Trimethylpentane, and Cyclopropanecarbonitrile + Water |
| Pvap | 101.33 | kPa | 407.14 | Phase equilibria of three binary systems containing 2,5-dimethylthiophene and 2-ethylthiophene in hydrocarbons |
| Pvap | 101.33 | kPa | 407.15 | Isobaric vapor-liquid equilibrium for binary systemof 2-ethylthiophene + n-octane at 101.33 kPa |
| Pvap | 111.40 | kPa | 413.15 | Phase Equilibria on Four Binary Systems: 1,2-Dichloroethane + trans-1,2-Dichloroethylene, 1-Octene + 2-Methyl Thiophene, 2-Ethyl Thiophene + 2,2,4-Trimethylpentane, and Cyclopropanecarbonitrile + Water |
Datasets
Mass density, kg/m3
| Fixed | Measured | |
|---|---|---|
| Temperature, K - Liquid | Pressure, kPa - Liquid | Mass density, kg/m3 - Liquid |
| 283.15 | 100.00 | 1003.44 |
| 288.15 | 100.00 | 998.47 |
| 293.15 | 100.00 | 993.45 |
| 298.15 | 100.00 | 988.39 |
| 303.15 | 100.00 | 983.42 |
| 308.15 | 100.00 | 978.38 |
| 313.15 | 100.00 | 973.34 |
| 318.15 | 100.00 | 968.32 |
| 323.15 | 100.00 | 963.21 |
| 328.15 | 100.00 | 958.12 |
| 333.15 | 100.00 | 952.99 |
| 338.15 | 100.00 | 947.86 |
| 283.15 | 2000.00 | 1004.84 |
| 288.15 | 2000.00 | 999.91 |
| 293.15 | 2000.00 | 994.92 |
| 298.15 | 2000.00 | 989.91 |
| 303.15 | 2000.00 | 984.97 |
| 308.15 | 2000.00 | 979.99 |
| 313.15 | 2000.00 | 975.0 |
| 318.15 | 2000.00 | 970.02 |
| 323.15 | 2000.00 | 964.97 |
| 328.15 | 2000.00 | 959.94 |
| 333.15 | 2000.00 | 954.85 |
| 338.15 | 2000.00 | 949.78 |
| 283.15 | 5000.00 | 1007.0 |
| 288.15 | 5000.00 | 1002.13 |
| 293.15 | 5000.00 | 997.2 |
| 298.15 | 5000.00 | 992.26 |
| 303.15 | 5000.00 | 987.39 |
| 308.15 | 5000.00 | 982.48 |
| 313.15 | 5000.00 | 977.54 |
| 318.15 | 5000.00 | 972.64 |
| 323.15 | 5000.00 | 967.69 |
| 328.15 | 5000.00 | 962.71 |
| 333.15 | 5000.00 | 957.72 |
| 338.15 | 5000.00 | 952.72 |
| 283.15 | 7000.00 | 1008.42 |
| 288.15 | 7000.00 | 1003.59 |
| 293.15 | 7000.00 | 998.7 |
| 298.15 | 7000.00 | 993.8 |
| 303.15 | 7000.00 | 988.98 |
| 308.15 | 7000.00 | 984.11 |
| 313.15 | 7000.00 | 979.22 |
| 318.15 | 7000.00 | 974.36 |
| 323.15 | 7000.00 | 969.44 |
| 328.15 | 7000.00 | 964.53 |
| 333.15 | 7000.00 | 959.58 |
| 338.15 | 7000.00 | 954.65 |
| 283.15 | 10000.00 | 1010.51 |
| 288.15 | 10000.00 | 1005.73 |
| 293.15 | 10000.00 | 1000.9 |
| 298.15 | 10000.00 | 996.05 |
| 303.15 | 10000.00 | 991.3 |
| 308.15 | 10000.00 | 986.49 |
| 313.15 | 10000.00 | 981.68 |
| 318.15 | 10000.00 | 976.86 |
| 323.15 | 10000.00 | 972.03 |
| 328.15 | 10000.00 | 967.18 |
| 333.15 | 10000.00 | 962.31 |
| 338.15 | 10000.00 | 957.46 |
| 283.15 | 15000.00 | 1013.9 |
| 288.15 | 15000.00 | 1009.2 |
| 293.15 | 15000.00 | 1004.46 |
| 298.15 | 15000.00 | 999.7 |
| 303.15 | 15000.00 | 995.04 |
| 308.15 | 15000.00 | 990.33 |
| 313.15 | 15000.00 | 985.61 |
| 318.15 | 15000.00 | 980.93 |
| 323.15 | 15000.00 | 976.2 |
| 328.15 | 15000.00 | 971.45 |
| 333.15 | 15000.00 | 966.72 |
| 338.15 | 15000.00 | 961.97 |
| 283.15 | 20000.00 | 1017.18 |
| 288.15 | 20000.00 | 1012.57 |
| 293.15 | 20000.00 | 1007.92 |
| 298.15 | 20000.00 | 1003.24 |
| 303.15 | 20000.00 | 998.67 |
| 308.15 | 20000.00 | 994.05 |
| 313.15 | 20000.00 | 989.42 |
| 318.15 | 20000.00 | 984.83 |
| 323.15 | 20000.00 | 980.22 |
| 328.15 | 20000.00 | 975.56 |
| 333.15 | 20000.00 | 970.93 |
| 338.15 | 20000.00 | 966.32 |
| 283.15 | 25000.00 | 1020.37 |
| 288.15 | 25000.00 | 1015.82 |
| 293.15 | 25000.00 | 1011.25 |
| 298.15 | 25000.00 | 1006.67 |
| 303.15 | 25000.00 | 1002.17 |
| 308.15 | 25000.00 | 997.63 |
| 313.15 | 25000.00 | 993.09 |
| 318.15 | 25000.00 | 988.58 |
| 323.15 | 25000.00 | 984.06 |
| 328.15 | 25000.00 | 979.5 |
| 333.15 | 25000.00 | 974.97 |
| 338.15 | 25000.00 | 970.44 |
| 283.15 | 30000.00 | 1023.45 |
| 288.15 | 30000.00 | 1018.97 |
| 293.15 | 30000.00 | 1014.49 |
| 298.15 | 30000.00 | 1009.97 |
| 303.15 | 30000.00 | 1005.54 |
| 308.15 | 30000.00 | 1001.09 |
| 313.15 | 30000.00 | 996.63 |
| 318.15 | 30000.00 | 992.22 |
| 323.15 | 30000.00 | 987.78 |
| 328.15 | 30000.00 | 983.31 |
| 333.15 | 30000.00 | 978.86 |
| 338.15 | 30000.00 | 974.41 |
| 283.15 | 35000.00 | 1026.45 |
| 288.15 | 35000.00 | 1022.04 |
| 293.15 | 35000.00 | 1017.62 |
| 298.15 | 35000.00 | 1013.18 |
| 303.15 | 35000.00 | 1008.81 |
| 308.15 | 35000.00 | 1004.45 |
| 313.15 | 35000.00 | 1000.06 |
| 318.15 | 35000.00 | 995.71 |
| 323.15 | 35000.00 | 991.35 |
| 328.15 | 35000.00 | 986.98 |
| 333.15 | 35000.00 | 982.61 |
| 338.15 | 35000.00 | 978.26 |
| 283.15 | 40000.00 | 1029.36 |
| 288.15 | 40000.00 | 1025.03 |
| 293.15 | 40000.00 | 1020.67 |
| 298.15 | 40000.00 | 1016.3 |
| 303.15 | 40000.00 | 1012.0 |
| 308.15 | 40000.00 | 1007.68 |
| 313.15 | 40000.00 | 1003.38 |
| 318.15 | 40000.00 | 999.11 |
| 323.15 | 40000.00 | 994.81 |
| 328.15 | 40000.00 | 990.51 |
| 333.15 | 40000.00 | 986.22 |
| 338.15 | 40000.00 | 981.96 |
| 283.15 | 45000.00 | 1032.2 |
| 288.15 | 45000.00 | 1027.9 |
| 293.15 | 45000.00 | 1023.61 |
| 298.15 | 45000.00 | 1019.31 |
| 303.15 | 45000.00 | 1015.07 |
| 308.15 | 45000.00 | 1010.84 |
| 313.15 | 45000.00 | 1006.6 |
| 318.15 | 45000.00 | 1002.39 |
| 323.15 | 45000.00 | 998.17 |
| 328.15 | 45000.00 | 993.94 |
| 333.15 | 45000.00 | 989.73 |
| 338.15 | 45000.00 | 985.53 |
| 283.15 | 50000.00 | 1034.96 |
| 288.15 | 50000.00 | 1030.72 |
| 293.15 | 50000.00 | 1026.49 |
| 298.15 | 50000.00 | 1022.24 |
| 303.15 | 50000.00 | 1018.07 |
| 308.15 | 50000.00 | 1013.88 |
| 313.15 | 50000.00 | 1009.71 |
| 318.15 | 50000.00 | 1005.57 |
| 323.15 | 50000.00 | 1001.41 |
| 328.15 | 50000.00 | 997.24 |
| 333.15 | 50000.00 | 993.09 |
| 338.15 | 50000.00 | 988.98 |
| 283.15 | 55000.00 | 1037.65 |
| 288.15 | 55000.00 | 1033.47 |
| 293.15 | 55000.00 | 1029.29 |
| 298.15 | 55000.00 | 1025.1 |
| 303.15 | 55000.00 | 1020.99 |
| 308.15 | 55000.00 | 1016.86 |
| 313.15 | 55000.00 | 1012.75 |
| 318.15 | 55000.00 | 1008.66 |
| 323.15 | 55000.00 | 1004.56 |
| 328.15 | 55000.00 | 1000.47 |
| 333.15 | 55000.00 | 996.39 |
| 338.15 | 55000.00 | 992.31 |
| 283.15 | 60000.00 | 1040.28 |
| 288.15 | 60000.00 | 1036.14 |
| 293.15 | 60000.00 | 1032.01 |
| 298.15 | 60000.00 | 1027.87 |
| 303.15 | 60000.00 | 1023.81 |
| 308.15 | 60000.00 | 1019.74 |
| 313.15 | 60000.00 | 1015.69 |
| 318.15 | 60000.00 | 1011.66 |
| 323.15 | 60000.00 | 1007.62 |
| 328.15 | 60000.00 | 1003.58 |
| 333.15 | 60000.00 | 999.56 |
| 338.15 | 60000.00 | 995.56 |
| 283.15 | 65000.00 | 1042.84 |
| 288.15 | 65000.00 | 1038.73 |
| 293.15 | 65000.00 | 1034.65 |
| 298.15 | 65000.00 | 1030.59 |
| 303.15 | 65000.00 | 1026.56 |
| 308.15 | 65000.00 | 1022.56 |
| 313.15 | 65000.00 | 1018.54 |
| 318.15 | 65000.00 | 1014.56 |
| 323.15 | 65000.00 | 1010.59 |
| 328.15 | 65000.00 | 1006.6 |
| 333.15 | 65000.00 | 1002.62 |
| 338.15 | 65000.00 | 998.71 |
| Reference | ||
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [299.23; 434.21] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.42303e+01 | |||
| Coefficient B | -3.34101e+03 | |||
| Coefficient C | -5.96100e+01 | |||
| Temperature range, min. | 299.23 | |||
| Temperature range, max. | 434.21 | |||
| Pvap | 1.33 | kPa | 299.23 | Calculated Property |
| Pvap | 3.03 | kPa | 314.23 | Calculated Property |
| Pvap | 6.29 | kPa | 329.23 | Calculated Property |
| Pvap | 12.08 | kPa | 344.22 | Calculated Property |
| Pvap | 21.74 | kPa | 359.22 | Calculated Property |
| Pvap | 36.99 | kPa | 374.22 | Calculated Property |
| Pvap | 59.97 | kPa | 389.22 | Calculated Property |
| Pvap | 93.23 | kPa | 404.21 | Calculated Property |
| Pvap | 139.69 | kPa | 419.21 | Calculated Property |
| Pvap | 202.63 | kPa | 434.21 | Calculated Property |
| Pvap | [8.11; 37.38] | kPa | [333.40; 373.50] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.69253e+01 | |||
| Coefficient B | -5.17656e+03 | |||
| Coefficient C | 1.55960e+01 | |||
| Reference | Eon, Pommier, et al., 1971 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 333.40 | |||
| Temperature range, max. | 373.50 | |||
| Pvap | 8.11 | kPa | 333.40 | Calculated Property |
| Pvap | 9.77 | kPa | 337.86 | Calculated Property |
| Pvap | 11.73 | kPa | 342.31 | Calculated Property |
| Pvap | 14.01 | kPa | 346.77 | Calculated Property |
| Pvap | 16.66 | kPa | 351.22 | Calculated Property |
| Pvap | 19.74 | kPa | 355.68 | Calculated Property |
| Pvap | 23.29 | kPa | 360.13 | Calculated Property |
| Pvap | 27.37 | kPa | 364.59 | Calculated Property |
| Pvap | 32.04 | kPa | 369.04 | Calculated Property |
| Pvap | 37.38 | kPa | 373.50 | Calculated Property |
Similar Compounds
Find more compounds similar to Thiophene, 2-ethyl-.
Mixtures
- Octane + Thiophene, 2-ethyl-
- Decane + Thiophene, 2-ethyl-
- Thiophene, 2-ethyl- + Mesitylene
- Thiophene, 2-ethyl- + Pentane, 2,2,4-trimethyl-
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
- Isobaric vapor-liquid equilibrium for binary systemof 2-ethylthiophene + n-octane at 101.33 kPa
- Phase equilibria of three binary systems containing 2,5-dimethylthiophene and 2-ethylthiophene in hydrocarbons
- Comparative Study of the Thermophysical Properties of 2-Ethylthiophene and 2-Ethylfuran
- Phase Equilibria on Four Binary Systems: 1,2-Dichloroethane + trans-1,2-Dichloroethylene, 1-Octene + 2-Methyl Thiophene, 2-Ethyl Thiophene + 2,2,4-Trimethylpentane, and Cyclopropanecarbonitrile + Water
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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