- InChI
- InChI=1S/C13H26O2S/c1-4-5-6-7-8-9-12(14)15-11-10-13(2,3)16/h16H,4-11H2,1-3H3
- InChI Key
- XARZJEWJXORBQZ-UHFFFAOYSA-N
- Formula
- C13H26O2S
- SMILES
- CCCCCCCC(=O)OCCC(C)(C)S
- Molecular Weight1
- 246.41
- 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° | -143.11 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -526.72 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 28.84 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.13 | kJ/mol | Joback Calculated Property |
| log10WS | -4.31 | Crippen Calculated Property | |
| logPoct/wat | 3.989 | Crippen Calculated Property | |
| McVol | 217.820 | ml/mol | McGowan Calculated Property |
| Pc | 1830.98 | kPa | Joback Calculated Property |
| Inp | 1678.00 | NIST | |
| I | [2130.00; 2130.00] |
|
|
| I | 2130.00 | NIST | |
| I | 2130.00 | NIST | |
| Tboil | 632.76 | K | Joback Calculated Property |
| Tc | 825.57 | K | Joback Calculated Property |
| Tfus | 347.31 | K | Joback Calculated Property |
| Vc | 0.831 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [577.78; 666.90] | J/mol×K | [632.76; 825.57] |
|
| Cp,gas | 577.78 | J/mol×K | 632.76 | Joback Calculated Property |
| Cp,gas | 594.78 | J/mol×K | 664.90 | Joback Calculated Property |
| Cp,gas | 610.87 | J/mol×K | 697.03 | Joback Calculated Property |
| Cp,gas | 626.10 | J/mol×K | 729.17 | Joback Calculated Property |
| Cp,gas | 640.49 | J/mol×K | 761.30 | Joback Calculated Property |
| Cp,gas | 654.09 | J/mol×K | 793.44 | Joback Calculated Property |
| Cp,gas | 666.90 | J/mol×K | 825.57 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Methyl-3-sulfanylbutyl Octanoate.
Sources
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