- InChI
- InChI=1S/C6H12O2S/c1-8-6(7)4-3-5-9-2/h3-5H2,1-2H3
- InChI Key
- HQDLZISNHUMXEA-UHFFFAOYSA-N
- Formula
- C6H12O2S
- SMILES
- COC(=O)CCCSC
- Molecular Weight1
- 148.22
- CAS
- 53053-51-3
- Other Names
-
- Butanoic acid, 4-(methylthio)-, methyl ester
- Methyl 4-(methylthio)butanoate
- 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° | -201.16 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -370.10 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 18.21 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 44.92 | kJ/mol | Joback Calculated Property |
| log10WS | -1.08 | Crippen Calculated Property | |
| logPoct/wat | 1.303 | Crippen Calculated Property | |
| McVol | 119.190 | ml/mol | McGowan Calculated Property |
| Pc | 3337.38 | kPa | Joback Calculated Property |
| Inp | [1098.00; 1098.00] |
|
|
| Inp | 1098.00 | NIST | |
| Inp | 1098.00 | NIST | |
| I | [1617.00; 1636.00] |
|
|
| I | 1636.00 | NIST | |
| I | 1617.00 | NIST | |
| Tboil | 481.75 | K | Joback Calculated Property |
| Tc | 681.10 | K | Joback Calculated Property |
| Tfus | 263.94 | K | Joback Calculated Property |
| Vc | 0.450 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [245.41; 303.37] | J/mol×K | [481.75; 681.10] |
|
| Cp,gas | 245.41 | J/mol×K | 481.75 | Joback Calculated Property |
| Cp,gas | 256.09 | J/mol×K | 514.98 | Joback Calculated Property |
| Cp,gas | 266.37 | J/mol×K | 548.20 | Joback Calculated Property |
| Cp,gas | 276.25 | J/mol×K | 581.43 | Joback Calculated Property |
| Cp,gas | 285.71 | J/mol×K | 614.65 | Joback Calculated Property |
| Cp,gas | 294.75 | J/mol×K | 647.88 | Joback Calculated Property |
| Cp,gas | 303.37 | J/mol×K | 681.10 | Joback Calculated Property |
Similar Compounds
![Butanoic acid, 4-([4h, 5h]thiazol-2-ylthio)-, ethyl ester.](data:image/png;base64,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)
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