- InChI
- InChI=1S/C4H8OS/c1-4(6)2-3-5/h3-4,6H,2H2,1H3
- InChI Key
- USJRMLZTONLKON-UHFFFAOYSA-N
- Formula
- C4H8OS
- SMILES
- CC(S)CC=O
- Molecular Weight1
- 104.17
- Other Names
-
- 3-mercaptobutanal
- 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.
- 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° | -89.77 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -178.27 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 8.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 37.57 | 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 | 4717.12 | kPa | Joback Calculated Property |
| Inp | [803.00; 840.00] |
|
|
| Inp | 840.00 | NIST | |
| Inp | 822.00 | NIST | |
| Inp | 803.00 | NIST | |
| Inp | 840.00 | NIST | |
| Tboil | 402.00 | K | Joback Calculated Property |
| Tc | 606.28 | K | Joback Calculated Property |
| Tfus | 198.30 | K | Joback Calculated Property |
| Vc | 0.325 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [149.49; 191.94] | J/mol×K | [402.00; 606.28] |
|
| Cp,gas | 149.49 | J/mol×K | 402.00 | Joback Calculated Property |
| Cp,gas | 157.46 | J/mol×K | 436.05 | Joback Calculated Property |
| Cp,gas | 165.07 | J/mol×K | 470.09 | Joback Calculated Property |
| Cp,gas | 172.31 | J/mol×K | 504.14 | Joback Calculated Property |
| Cp,gas | 179.19 | J/mol×K | 538.18 | Joback Calculated Property |
| Cp,gas | 185.73 | J/mol×K | 572.23 | Joback Calculated Property |
| Cp,gas | 191.94 | J/mol×K | 606.28 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Mercapto-butyraldehyde.
Sources
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