- InChI
- InChI=1S/C3H8OS/c4-2-1-3-5/h4-5H,1-3H2
- InChI Key
- SHLSSLVZXJBVHE-UHFFFAOYSA-N
- Formula
- C3H8OS
- SMILES
- OCCCS
- Molecular Weight1
- 92.16
- CAS
- 19721-22-3
- Other Names
-
- 1-mercapto-3-propanol
- 3-mercaptopropanol
- 3-Mercapto-1-propanol
- 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).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -217.69 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 11.66 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.71 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.42 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 0.299 | Crippen Calculated Property | |
| McVol | 75.350 | ml/mol | McGowan Calculated Property |
| Pc | 5486.97 | kPa | Joback Calculated Property |
| Inp | [798.00; 849.00] |
|
|
| Inp | 798.00 | NIST | |
| Inp | 849.00 | NIST | |
| Inp | 840.00 | NIST | |
| Inp | 840.00 | NIST | |
| Inp | 849.00 | NIST | |
| I | [1620.00; 1665.00] |
|
|
| I | 1620.00 | NIST | |
| I | 1665.00 | NIST | |
| I | 1665.00 | NIST | |
| I | 1665.00 | NIST | |
| I | 1620.00 | NIST | |
| Tboil | 471.82 | K | Relay (1.0) Calculated Property |
| Tc | 712.99 | K | Relay (1.0) Calculated Property |
| Tfus | 212.63 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [137.08; 171.20] | J/mol×K | [423.08; 608.50] |
|
| Cp,gas | 137.08 | J/mol×K | 423.08 | Joback Calculated Property |
| Cp,gas | 143.40 | J/mol×K | 453.98 | Joback Calculated Property |
| Cp,gas | 149.46 | J/mol×K | 484.89 | Joback Calculated Property |
| Cp,gas | 155.26 | J/mol×K | 515.79 | Joback Calculated Property |
| Cp,gas | 160.82 | J/mol×K | 546.69 | Joback Calculated Property |
| Cp,gas | 166.13 | J/mol×K | 577.60 | Joback Calculated Property |
| Cp,gas | 171.20 | J/mol×K | 608.50 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1-Propanol, 3-mercapto-.
Sources
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