- InChI
- InChI=1S/C9H18O2S/c1-4-5-8(10)11-7-6-9(2,3)12/h12H,4-7H2,1-3H3
- InChI Key
- GPJBVDXMTSFSPB-UHFFFAOYSA-N
- Formula
- C9H18O2S
- SMILES
- CCCC(=O)OCCC(C)(C)S
- 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.
- 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° | -176.79 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -444.16 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 18.48 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 50.22 | kJ/mol | Joback Calculated Property |
| log10WS | -2.64 | Crippen Calculated Property | |
| logPoct/wat | 2.428 | Crippen Calculated Property | |
| McVol | 161.460 | ml/mol | McGowan Calculated Property |
| Pc | 2621.78 | kPa | Joback Calculated Property |
| Inp | 1266.00 | NIST | |
| I | [1725.00; 1725.00] |
|
|
| I | 1725.00 | NIST | |
| I | 1725.00 | NIST | |
| Tboil | 541.24 | K | Joback Calculated Property |
| Tc | 744.68 | K | Joback Calculated Property |
| Tfus | 302.23 | K | Joback Calculated Property |
| Vc | 0.607 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [378.36; 454.82] | J/mol×K | [541.24; 744.68] |
|
| Cp,gas | 378.36 | J/mol×K | 541.24 | Joback Calculated Property |
| Cp,gas | 392.98 | J/mol×K | 575.15 | Joback Calculated Property |
| Cp,gas | 406.82 | J/mol×K | 609.05 | Joback Calculated Property |
| Cp,gas | 419.89 | J/mol×K | 642.96 | Joback Calculated Property |
| Cp,gas | 432.24 | J/mol×K | 676.87 | Joback Calculated Property |
| Cp,gas | 443.87 | J/mol×K | 710.78 | Joback Calculated Property |
| Cp,gas | 454.82 | J/mol×K | 744.68 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Methyl-3-sulfanylbutyl Butanoate.
Sources
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