- InChI
- InChI=1S/C4H8O2S/c1-3(7)4(5)6-2/h3,7H,1-2H3
- InChI Key
- SNWKNPMDQONHKK-UHFFFAOYSA-N
- Formula
- C4H8O2S
- SMILES
- COC(=O)C(C)S
- Molecular Weight1
- 120.17
- CAS
- 53907-46-3
- Other Names
-
- Methyl 2-mercaptopropionate
- Methyl alpha-mercaptopropionate
- Methyl «alpha»-mercaptopropionate
- «alpha»-Mercaptopropionic acid methyl ester
- ω : Acentric Factor.
- 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).
- 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 |
|---|---|---|---|
| ω | 0.3914 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -411.49 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 11.00 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 46.28 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.54 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 0.478 | Crippen Calculated Property | |
| McVol | 91.010 | ml/mol | McGowan Calculated Property |
| Pc | 4299.92 | kPa | Joback Calculated Property |
| Tboil | 403.07 | K | Relay (1.0) Calculated Property |
| Tc | 619.47 | K | Relay (1.0) Calculated Property |
| Tfus | 204.17 | K | Relay (1.0) Calculated Property |
| Vc | 0.320 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, 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 | [164.78; 210.21] | J/mol×K | [411.76; 617.08] | 
|
| Cp,gas | 164.78 | J/mol×K | 411.76 | Joback Calculated Property |
| Cp,gas | 173.22 | J/mol×K | 445.98 | Joback Calculated Property |
| Cp,gas | 181.31 | J/mol×K | 480.20 | Joback Calculated Property |
| Cp,gas | 189.06 | J/mol×K | 514.42 | Joback Calculated Property |
| Cp,gas | 196.47 | J/mol×K | 548.64 | Joback Calculated Property |
| Cp,gas | 203.52 | J/mol×K | 582.86 | Joback Calculated Property |
| Cp,gas | 210.21 | J/mol×K | 617.08 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Propanoic acid, 2-mercapto-, methyl ester.
Sources
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