- 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
- ω : Acentric Factor.
- 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.
- Ip : 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 | 0.2653 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| 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 | 4002.34 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| 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 | |
| Ip | [1161.00; 1191.00] |
|
|
| Ip | 1172.00 | NIST | |
| Ip | 1177.00 | NIST | |
| Ip | 1177.00 | NIST | |
| Ip | 1167.00 | NIST | |
| Ip | 1161.00 | NIST | |
| Ip | 1162.00 | NIST | |
| Ip | 1179.00 | NIST | |
| Ip | 1170.00 | NIST | |
| Ip | 1170.00 | NIST | |
| Ip | 1191.00 | NIST | |
| Ip | 1185.00 | NIST | |
| Ip | 1183.00 | NIST | |
| Ip | 1162.00 | NIST | |
| Ip | 1173.00 | NIST | |
| Ip | 1180.00 | NIST | |
| Ip | 1182.00 | NIST | |
| Ip | 1180.00 | NIST | |
| Ip | 1182.00 | NIST | |
| Ip | 1179.00 | NIST | |
| Ip | 1172.00 | NIST | |
| Ip | 1162.00 | NIST | |
| Ip | 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 | 626.00 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tfus | 185.74 | K | Relay (1.0) Calculated Property |
| Vc | 0.332 | m3/kmol | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it 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
- PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
- Cheméo Relay (1.0)
- 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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