- 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
- 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.
- 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° | 63.80 | 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 | [852.00; 852.00] |
|
|
| Inp | 852.00 | NIST | |
| Inp | 852.00 | NIST | |
| Tboil | 471.82 | K | Relay (1.0) Calculated Property |
| Tc | 723.90 | K | Relay (1.0) Calculated Property |
| Tfus | 213.88 | 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [102.41; 218.14] | 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 | 2.03430e+01 | |||
| Coefficient B | 3.50100e-01 | |||
| Coefficient C | -1.92200e-04 | |||
| Coefficient D | 3.99000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 102.41 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 121.91 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 139.46 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 155.18 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 169.20 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 181.63 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 192.62 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 202.29 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 210.75 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 218.14 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Mercapto-1-propanol.
Sources
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