- InChI
- InChI=1S/C4H8OS/c1-3(5)4(2)6/h4,6H,1-2H3
- InChI Key
- XLMPYCGSRHSSSX-UHFFFAOYSA-N
- Formula
- C4H8OS
- SMILES
- CC(=O)C(C)S
- Molecular Weight1
- 104.17
- CAS
- 40789-98-8
- Other Names
-
- 2-Butanone, 3-mercapto-
- 3-mercaptobutan-2-one
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- 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.
- 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 |
|---|---|---|---|
| ΔfG° | -119.17 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -205.27 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 8.23 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 37.59 | kJ/mol | Joback Calculated Property |
| log10WS | -0.96 | Crippen Calculated Property | |
| logPoct/wat | 0.894 | Crippen Calculated Property | |
| McVol | 85.140 | ml/mol | McGowan Calculated Property |
| Pc | 4646.65 | kPa | Joback Calculated Property |
| Inp | [768.00; 837.00] |
|
|
| Inp | 820.00 | NIST | |
| Inp | 837.00 | NIST | |
| Inp | 821.00 | NIST | |
| Inp | 817.00 | NIST | |
| Inp | 823.00 | NIST | |
| Inp | 823.00 | NIST | |
| Inp | 816.00 | NIST | |
| Inp | 817.00 | NIST | |
| Inp | 817.00 | NIST | |
| Inp | 815.00 | NIST | |
| Inp | 780.00 | NIST | |
| Inp | 820.00 | NIST | |
| Inp | 820.00 | NIST | |
| Inp | 820.00 | NIST | |
| Inp | 798.00 | NIST | |
| Inp | 789.00 | NIST | |
| Inp | 787.00 | NIST | |
| Inp | 787.00 | NIST | |
| Inp | 818.00 | NIST | |
| Inp | Outlier 768.00 | NIST | |
| Inp | 811.00 | NIST | |
| Inp | 816.00 | NIST | |
| I | [1264.00; 1295.00] |
|
|
| I | 1282.00 | NIST | |
| I | 1282.00 | NIST | |
| I | 1282.00 | NIST | |
| I | 1282.00 | NIST | |
| I | 1282.00 | NIST | |
| I | 1283.00 | NIST | |
| I | 1295.00 | NIST | |
| I | Outlier 1264.00 | NIST | |
| I | 1283.00 | NIST | |
| I | 1295.00 | NIST | |
| I | 1282.00 | NIST | |
| Tboil | 407.21 | K | Joback Calculated Property |
| Tc | 617.59 | K | Joback Calculated Property |
| Tfus | 206.23 | K | Joback Calculated Property |
| Vc | 0.314 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [147.15; 191.18] | J/mol×K | [407.21; 617.59] |
|
| Cp,gas | 147.15 | J/mol×K | 407.21 | Joback Calculated Property |
| Cp,gas | 155.43 | J/mol×K | 442.27 | Joback Calculated Property |
| Cp,gas | 163.32 | J/mol×K | 477.34 | Joback Calculated Property |
| Cp,gas | 170.84 | J/mol×K | 512.40 | Joback Calculated Property |
| Cp,gas | 177.98 | J/mol×K | 547.46 | Joback Calculated Property |
| Cp,gas | 184.76 | J/mol×K | 582.52 | Joback Calculated Property |
| Cp,gas | 191.18 | J/mol×K | 617.59 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-mercapto-2-butanone.
Sources
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.