- InChI
- InChI=1S/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
- InChI Key
- WYJOVVXUZNRJQY-UHFFFAOYSA-N
- Formula
- C6H6OS
- SMILES
- CC(=O)c1cccs1
- Molecular Weight1
- 126.18
- CAS
- 88-15-3
- Other Names
-
- 1-(2-Thienyl)ethanone
- 2-Acethylthiophene
- 2-Acetothienone
- 2-Acetothiophene
- 2-Acetylthiophen
- 2-Thienyl methyl ketone
- 2-acetylthiophene
- Ketone, methyl 2-thienyl
- NSC 2345
- methyl 2-thienyl ketone
- thiophene, 2-acetyl-
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- ρl : Liquid Density (kg/m3).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 |
|---|---|---|---|
| Cp,liquid | [205.70; 210.72] | J/mol×K |
|
| Cp,liquid | 205.70 | J/mol×K | Thermophysical properties of sulfur heterocycles: Thiane and thiophene derivatives |
| Cp,liquid | 210.72 | J/mol×K | Enthalpies of combustion and formation of 2-acetylpyrrole, 2-acetylfuran and 2-acetylthiophene |
| ΔfH°gas | -87.62 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 58.80 ± 1.20 | kJ/mol | NIST |
| IE | 9.20 ± 0.05 | eV | NIST |
| logPoct/wat | 1.951 | Crippen Calculated Property | |
| McVol | 93.860 | ml/mol | McGowan Calculated Property |
| Pc | 4485.53 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1041.00; 1121.00] |
|
|
| Inp | 1061.00 | NIST | |
| Inp | 1058.00 | NIST | |
| Inp | 1060.00 | NIST | |
| Inp | 1084.00 | NIST | |
| Inp | 1084.00 | NIST | |
| Inp | 1051.00 | NIST | |
| Inp | 1051.00 | NIST | |
| Inp | 1085.00 | NIST | |
| Inp | Outlier 1121.00 | NIST | |
| Inp | 1112.00 | NIST | |
| Inp | 1053.00 | NIST | |
| Inp | 1092.00 | NIST | |
| Inp | 1092.00 | NIST | |
| Inp | Outlier 1116.00 | NIST | |
| Inp | 1090.00 | NIST | |
| Inp | 1055.00 | NIST | |
| Inp | 1060.00 | NIST | |
| Inp | 1069.00 | NIST | |
| Inp | 1052.00 | NIST | |
| Inp | 1058.00 | NIST | |
| Inp | 1050.00 | NIST | |
| Inp | 1049.00 | NIST | |
| Inp | 1052.00 | NIST | |
| Inp | 1085.00 | NIST | |
| Inp | 1101.00 | NIST | |
| Inp | 1107.00 | NIST | |
| Inp | 1090.00 | NIST | |
| Inp | 1090.00 | NIST | |
| Inp | 1090.00 | NIST | |
| Inp | 1086.00 | NIST | |
| Inp | 1067.00 | NIST | |
| Inp | 1066.00 | NIST | |
| Inp | 1041.00 | NIST | |
| Inp | 1043.00 | NIST | |
| Inp | 1049.00 | NIST | |
| Inp | 1095.00 | NIST | |
| Inp | 1051.00 | NIST | |
| Inp | 1069.00 | NIST | |
| Inp | 1058.00 | NIST | |
| Inp | 1061.00 | NIST | |
| I | [1725.00; 1785.00] |
|
|
| I | 1731.00 | NIST | |
| I | 1763.00 | NIST | |
| I | 1769.00 | NIST | |
| I | 1785.00 | NIST | |
| I | 1782.00 | NIST | |
| I | 1782.00 | NIST | |
| I | 1735.00 | NIST | |
| I | 1777.00 | NIST | |
| I | 1777.00 | NIST | |
| I | 1771.00 | NIST | |
| I | 1773.00 | NIST | |
| I | 1740.00 | NIST | |
| I | 1740.00 | NIST | |
| I | 1762.00 | NIST | |
| I | 1725.00 | NIST | |
| I | 1760.00 | NIST | |
| I | 1763.00 | NIST | |
| I | 1735.00 | NIST | |
| I | 1771.00 | NIST | |
| Tboil | [486.50; 486.70] | K |
|
| Tboil | 486.70 | K | NIST |
| Tboil | 486.50 ± 0.50 | K | NIST |
| Tc | 698.69 | K | Relay (1.0) Calculated Property |
| Tfus | [282.00; 283.60] | K |
|
| Tfus | 282.00 | K | NIST |
| Tfus | 283.60 ± 0.02 | K | NIST |
| Vc | 0.338 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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.
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [368.20; 368.60] | K | [1.70; 1.70] |
|
| Tboilr | 368.20 | K | 1.70 | NIST |
| Tboilr | 368.60 ± 1.00 | K | 1.70 | NIST |
Datasets
Mass density, kg/m3
| Fixed | Measured | |
|---|---|---|
| Pressure, kPa - Liquid | Temperature, K - Liquid | Mass density, kg/m3 - Liquid |
| 100.00 | 283.15 | 1180.61 |
| 100.00 | 288.15 | 1175.97 |
| 100.00 | 293.15 | 1171.0 |
| 100.00 | 298.15 | 1166.24 |
| 100.00 | 303.15 | 1161.59 |
| 100.00 | 308.15 | 1156.84 |
| 100.00 | 313.15 | 1152.05 |
| 100.00 | 318.15 | 1147.15 |
| 100.00 | 323.15 | 1142.34 |
| 100.00 | 328.15 | 1137.56 |
| 100.00 | 333.15 | 1132.76 |
| 100.00 | 338.15 | 1127.97 |
| 2000.00 | 283.15 | 1181.78 |
| 2000.00 | 288.15 | 1177.04 |
| 2000.00 | 293.15 | 1172.28 |
| 2000.00 | 298.15 | 1167.52 |
| 2000.00 | 303.15 | 1162.77 |
| 2000.00 | 308.15 | 1158.03 |
| 2000.00 | 313.15 | 1153.3 |
| 2000.00 | 318.15 | 1148.56 |
| 2000.00 | 323.15 | 1143.79 |
| 2000.00 | 328.15 | 1139.02 |
| 2000.00 | 333.15 | 1134.24 |
| 2000.00 | 338.15 | 1129.47 |
| 5000.00 | 283.15 | 1183.44 |
| 5000.00 | 288.15 | 1178.73 |
| 5000.00 | 293.15 | 1174.02 |
| 5000.00 | 298.15 | 1169.28 |
| 5000.00 | 303.15 | 1164.6 |
| 5000.00 | 308.15 | 1159.89 |
| 5000.00 | 313.15 | 1155.19 |
| 5000.00 | 318.15 | 1150.49 |
| 5000.00 | 323.15 | 1145.78 |
| 5000.00 | 328.15 | 1141.06 |
| 5000.00 | 333.15 | 1136.33 |
| 5000.00 | 338.15 | 1131.61 |
| 7000.00 | 283.15 | 1184.54 |
| 7000.00 | 288.15 | 1179.85 |
| 7000.00 | 293.15 | 1175.16 |
| 7000.00 | 298.15 | 1170.46 |
| 7000.00 | 303.15 | 1165.79 |
| 7000.00 | 308.15 | 1161.11 |
| 7000.00 | 313.15 | 1156.45 |
| 7000.00 | 318.15 | 1151.77 |
| 7000.00 | 323.15 | 1147.09 |
| 7000.00 | 328.15 | 1142.39 |
| 7000.00 | 333.15 | 1137.7 |
| 7000.00 | 338.15 | 1133.01 |
| 10000.00 | 283.15 | 1186.17 |
| 10000.00 | 288.15 | 1181.52 |
| 10000.00 | 293.15 | 1176.85 |
| 10000.00 | 298.15 | 1172.2 |
| 10000.00 | 303.15 | 1167.56 |
| 10000.00 | 308.15 | 1162.92 |
| 10000.00 | 313.15 | 1158.29 |
| 10000.00 | 318.15 | 1153.65 |
| 10000.00 | 323.15 | 1149.02 |
| 10000.00 | 328.15 | 1144.38 |
| 10000.00 | 333.15 | 1139.72 |
| 10000.00 | 338.15 | 1135.08 |
| 15000.00 | 283.15 | 1188.81 |
| 15000.00 | 288.15 | 1184.21 |
| 15000.00 | 293.15 | 1179.61 |
| 15000.00 | 298.15 | 1175.02 |
| 15000.00 | 303.15 | 1170.45 |
| 15000.00 | 308.15 | 1165.87 |
| 15000.00 | 313.15 | 1161.33 |
| 15000.00 | 318.15 | 1156.74 |
| 15000.00 | 323.15 | 1152.17 |
| 15000.00 | 328.15 | 1147.6 |
| 15000.00 | 333.15 | 1143.11 |
| 15000.00 | 338.15 | 1138.55 |
| 20000.00 | 283.15 | 1191.4 |
| 20000.00 | 288.15 | 1186.85 |
| 20000.00 | 293.15 | 1182.3 |
| 20000.00 | 298.15 | 1177.77 |
| 20000.00 | 303.15 | 1173.26 |
| 20000.00 | 308.15 | 1168.75 |
| 20000.00 | 313.15 | 1164.23 |
| 20000.00 | 318.15 | 1159.72 |
| 20000.00 | 323.15 | 1155.23 |
| 20000.00 | 328.15 | 1150.78 |
| 20000.00 | 333.15 | 1146.25 |
| 20000.00 | 338.15 | 1141.78 |
| 25000.00 | 283.15 | 1193.92 |
| 25000.00 | 288.15 | 1189.43 |
| 25000.00 | 293.15 | 1184.93 |
| 25000.00 | 298.15 | 1180.44 |
| 25000.00 | 303.15 | 1175.98 |
| 25000.00 | 308.15 | 1171.53 |
| 25000.00 | 313.15 | 1167.08 |
| 25000.00 | 318.15 | 1162.64 |
| 25000.00 | 323.15 | 1158.22 |
| 25000.00 | 328.15 | 1153.79 |
| 25000.00 | 333.15 | 1149.39 |
| 25000.00 | 338.15 | 1144.86 |
| 30000.00 | 283.15 | 1196.37 |
| 30000.00 | 288.15 | 1191.93 |
| 30000.00 | 293.15 | 1187.48 |
| 30000.00 | 298.15 | 1183.06 |
| 30000.00 | 303.15 | 1178.65 |
| 30000.00 | 308.15 | 1174.24 |
| 30000.00 | 313.15 | 1169.85 |
| 30000.00 | 318.15 | 1165.47 |
| 30000.00 | 323.15 | 1161.08 |
| 30000.00 | 328.15 | 1156.77 |
| 30000.00 | 333.15 | 1152.35 |
| 30000.00 | 338.15 | 1147.94 |
| 35000.00 | 283.15 | 1198.77 |
| 35000.00 | 288.15 | 1194.37 |
| 35000.00 | 293.15 | 1189.98 |
| 35000.00 | 298.15 | 1185.59 |
| 35000.00 | 303.15 | 1181.25 |
| 35000.00 | 308.15 | 1176.89 |
| 35000.00 | 313.15 | 1172.56 |
| 35000.00 | 318.15 | 1168.21 |
| 35000.00 | 323.15 | 1163.89 |
| 35000.00 | 328.15 | 1159.56 |
| 35000.00 | 333.15 | 1155.23 |
| 35000.00 | 338.15 | 1150.94 |
| 40000.00 | 283.15 | 1201.11 |
| 40000.00 | 288.15 | 1196.76 |
| 40000.00 | 293.15 | 1192.41 |
| 40000.00 | 298.15 | 1188.08 |
| 40000.00 | 303.15 | 1183.77 |
| 40000.00 | 308.15 | 1179.46 |
| 40000.00 | 313.15 | 1175.19 |
| 40000.00 | 318.15 | 1170.9 |
| 40000.00 | 323.15 | 1166.63 |
| 40000.00 | 328.15 | 1162.34 |
| 40000.00 | 333.15 | 1158.08 |
| 40000.00 | 338.15 | 1153.82 |
| 45000.00 | 283.15 | 1203.39 |
| 45000.00 | 288.15 | 1199.09 |
| 45000.00 | 293.15 | 1194.78 |
| 45000.00 | 298.15 | 1190.5 |
| 45000.00 | 303.15 | 1186.24 |
| 45000.00 | 308.15 | 1181.98 |
| 45000.00 | 313.15 | 1177.74 |
| 45000.00 | 318.15 | 1173.5 |
| 45000.00 | 323.15 | 1169.28 |
| 45000.00 | 328.15 | 1165.07 |
| 45000.00 | 333.15 | 1160.83 |
| 45000.00 | 338.15 | 1156.64 |
| 50000.00 | 293.15 | 1197.1 |
| 50000.00 | 298.15 | 1192.87 |
| 50000.00 | 303.15 | 1188.64 |
| 50000.00 | 308.15 | 1184.43 |
| 50000.00 | 313.15 | 1180.24 |
| 50000.00 | 318.15 | 1176.04 |
| 50000.00 | 323.15 | 1171.88 |
| 50000.00 | 328.15 | 1167.69 |
| 50000.00 | 333.15 | 1163.52 |
| 50000.00 | 338.15 | 1159.38 |
| 55000.00 | 293.15 | 1199.35 |
| 55000.00 | 298.15 | 1195.17 |
| 55000.00 | 303.15 | 1190.99 |
| 55000.00 | 308.15 | 1186.82 |
| 55000.00 | 313.15 | 1182.67 |
| 55000.00 | 318.15 | 1178.53 |
| 55000.00 | 323.15 | 1174.4 |
| 55000.00 | 328.15 | 1170.28 |
| 55000.00 | 333.15 | 1166.14 |
| 55000.00 | 338.15 | 1162.04 |
| 60000.00 | 293.15 | 1201.56 |
| 60000.00 | 298.15 | 1197.42 |
| 60000.00 | 303.15 | 1193.27 |
| 60000.00 | 308.15 | 1189.15 |
| 60000.00 | 313.15 | 1185.04 |
| 60000.00 | 318.15 | 1180.93 |
| 60000.00 | 323.15 | 1176.86 |
| 60000.00 | 328.15 | 1172.79 |
| 60000.00 | 333.15 | 1168.68 |
| 60000.00 | 338.15 | 1164.64 |
| 65000.00 | 293.15 | 1203.71 |
| 65000.00 | 298.15 | 1199.61 |
| 65000.00 | 303.15 | 1195.5 |
| 65000.00 | 308.15 | 1191.41 |
| 65000.00 | 313.15 | 1187.36 |
| 65000.00 | 318.15 | 1183.29 |
| 65000.00 | 323.15 | 1179.25 |
| 65000.00 | 328.15 | 1175.21 |
| 65000.00 | 333.15 | 1171.17 |
| 65000.00 | 338.15 | 1167.11 |
| Reference | ||
Similar Compounds
Find more compounds similar to Ethanone, 1-(2-thienyl)-.
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
- Crippen Method
- Thermophysical study of 2-acetylthiophene: Experimental and modelled results
- Thermophysical properties of sulfur heterocycles: Thiane and thiophene derivatives
- Enthalpies of combustion and formation of 2-acetylpyrrole, 2-acetylfuran and 2-acetylthiophene
- KDB
- McGowan Method
- NIST Webbook
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