- InChI
- InChI=1S/C6H12OS/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
- InChI Key
- MPLWTJZAFOVXKP-UHFFFAOYSA-N
- Formula
- C6H12OS
- SMILES
- CSC(=O)CC(C)C
- Molecular Weight1
- 132.22
- CAS
- 23747-45-7
- Other Names
-
- Butanethioic acid, 3-methyl-, S-methyl ester
- S-methyl thioisovalerate
- Methanethiol isovalerate
- S-methyl thio-3-methylbutyrate
- S-Methyl thio-3-methylbutanoate
- ω : Acentric Factor.
- 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).
- IE : Ionization energy (eV).
- 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 |
|---|---|---|---|
| ω | 0.3470 | Relay (1.0) Calculated Property | |
| ΔfG° | -98.60 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -277.85 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.50 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 42.09 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.17 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.80 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.922 | Crippen Calculated Property | |
| McVol | 113.320 | ml/mol | McGowan Calculated Property |
| Pc | 3435.91 | kPa | Joback Calculated Property |
| Inp | [913.00; 938.00] |
|
|
| Inp | 938.00 | NIST | |
| Inp | 923.00 | NIST | |
| Inp | 938.00 | NIST | |
| Inp | 913.00 | NIST | |
| Inp | 921.00 | NIST | |
| I | [1225.00; 1225.00] |
|
|
| I | 1225.00 | NIST | |
| I | 1225.00 | NIST | |
| Tboil | 404.23 | K | Relay (1.0) Calculated Property |
| Tc | 610.47 | K | Relay (1.0) Calculated Property |
| Tfus | 228.78 | K | Relay (1.0) Calculated Property |
| Vc | 0.385 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [223.57; 283.32] | J/mol×K | [458.89; 664.31] |
|
| Cp,gas | 223.57 | J/mol×K | 458.89 | Joback Calculated Property |
| Cp,gas | 234.76 | J/mol×K | 493.13 | Joback Calculated Property |
| Cp,gas | 245.45 | J/mol×K | 527.36 | Joback Calculated Property |
| Cp,gas | 255.64 | J/mol×K | 561.60 | Joback Calculated Property |
| Cp,gas | 265.35 | J/mol×K | 595.83 | Joback Calculated Property |
| Cp,gas | 274.58 | J/mol×K | 630.07 | Joback Calculated Property |
| Cp,gas | 283.32 | J/mol×K | 664.31 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to S-Methyl 3-methylbutanethioate.
Sources
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