- InChI
- InChI=1S/C9H18O2S/c1-6(2)9(12)5-7(3)11-8(4)10/h6-7,9,12H,5H2,1-4H3
- InChI Key
- XCOUODRDDWCWCD-UHFFFAOYSA-N
- Formula
- C9H18O2S
- SMILES
- CC(=O)OC(C)CC(S)C(C)C
- Molecular Weight1
- 190.30
- 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.
- 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° | -186.95 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -451.25 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 15.33 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 50.36 | kJ/mol | Joback Calculated Property |
| log10WS | -2.51 | Crippen Calculated Property | |
| logPoct/wat | 2.283 | Crippen Calculated Property | |
| McVol | 161.460 | ml/mol | McGowan Calculated Property |
| Pc | 2635.25 | kPa | Joback Calculated Property |
| Inp | [1224.00; 1224.00] |
|
|
| Inp | 1224.00 | NIST | |
| Inp | 1224.00 | NIST | |
| Tboil | 543.15 | K | Joback Calculated Property |
| Tc | 747.37 | K | Joback Calculated Property |
| Tfus | 254.81 | K | Joback Calculated Property |
| Vc | 0.600 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [376.02; 454.27] | J/mol×K | [543.15; 747.37] |
|
| Cp,gas | 376.02 | J/mol×K | 543.15 | Joback Calculated Property |
| Cp,gas | 390.80 | J/mol×K | 577.19 | Joback Calculated Property |
| Cp,gas | 404.88 | J/mol×K | 611.22 | Joback Calculated Property |
| Cp,gas | 418.25 | J/mol×K | 645.26 | Joback Calculated Property |
| Cp,gas | 430.94 | J/mol×K | 679.30 | Joback Calculated Property |
| Cp,gas | 442.94 | J/mol×K | 713.34 | Joback Calculated Property |
| Cp,gas | 454.27 | J/mol×K | 747.37 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-Methyl-4-mercaptohexyl-2-acetate, # 1.
Sources
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