- InChI
- InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
- InChI Key
- QRNZMFDCKKEPSX-UHFFFAOYSA-N
- Formula
- C6H12OS
- SMILES
- CC(=O)CC(C)(C)S
- Molecular Weight1
- 132.22
- CAS
- 19872-52-7
- Other Names
-
- 4-Methyl-4-thiolpentan-2-one
- 4-Methyl-4-sulfanyl-2-pentanone
- 4-Mercapto-4-methyl-2-pentanone
- 4-Mercapto-4-methyl-pentan-2-one
- 4-Methyl-4-mercapto-2-pentanone
- 4-Sulfanyl-4-methylpentan-2-one
- 4-Sulphanyl-4-methylpentan-2-one
- 4-methyl-4-sulfanylpentan-2-one
- 4-Methyl-4-mercaptopentan-2-one
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion 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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -282.50 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 9.52 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 47.35 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.98 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.674 | Crippen Calculated Property | |
| McVol | 113.320 | ml/mol | McGowan Calculated Property |
| Inp | [915.00; 968.00] |
|
|
| Inp | 924.00 | NIST | |
| Inp | 944.00 | NIST | |
| Inp | Outlier 968.00 | NIST | |
| Inp | 941.00 | NIST | |
| Inp | 943.00 | NIST | |
| Inp | 942.00 | NIST | |
| Inp | 937.00 | NIST | |
| Inp | 942.00 | NIST | |
| Inp | 934.00 | NIST | |
| Inp | 944.00 | NIST | |
| Inp | 944.00 | NIST | |
| Inp | 940.00 | NIST | |
| Inp | 915.00 | NIST | |
| Inp | 948.00 | NIST | |
| Inp | 915.00 | NIST | |
| Inp | 915.00 | NIST | |
| Inp | 915.00 | NIST | |
| Inp | 940.00 | NIST | |
| Inp | 915.00 | NIST | |
| Inp | 944.00 | NIST | |
| Inp | 944.00 | NIST | |
| Inp | 915.00 | NIST | |
| Inp | 940.00 | NIST | |
| Inp | 942.00 | NIST | |
| I | [1363.00; 1397.00] |
|
|
| I | 1389.00 | NIST | |
| I | 1395.00 | NIST | |
| I | 1382.00 | NIST | |
| I | 1373.00 | NIST | |
| I | 1390.00 | NIST | |
| I | 1386.00 | NIST | |
| I | 1377.00 | NIST | |
| I | 1381.00 | NIST | |
| I | Outlier 1363.00 | NIST | |
| I | 1383.00 | NIST | |
| I | 1395.00 | NIST | |
| I | 1391.00 | NIST | |
| I | 1383.00 | NIST | |
| I | 1384.00 | NIST | |
| I | 1380.00 | NIST | |
| I | 1397.00 | NIST | |
| I | 1394.00 | NIST | |
| I | 1380.00 | NIST | |
| I | 1380.00 | NIST | |
| I | 1389.00 | NIST | |
| I | 1387.00 | NIST | |
| I | 1374.00 | NIST | |
| I | 1381.00 | NIST | |
| I | 1383.00 | NIST | |
| I | 1382.00 | NIST | |
| I | 1387.00 | NIST | |
| I | 1382.00 | NIST | |
| I | Outlier 1366.00 | NIST | |
| I | Outlier 1366.00 | NIST | |
| I | 1381.00 | NIST | |
| I | 1383.00 | NIST | |
| I | 1380.00 | NIST | |
| Tboil | 439.56 | K | Relay (1.0) Calculated Property |
| Tfus | 242.64 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [153.01; 344.73] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -4.78900e+00 | |||
| Coefficient B | 6.98960e-01 | |||
| Coefficient C | -4.78100e-04 | |||
| Coefficient D | 1.28660e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 153.01 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 188.35 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 219.22 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 246.05 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 269.23 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 289.18 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 306.29 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 320.99 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 333.66 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 344.73 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Pentanone, 4-mercapto-4-methyl-.
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
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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