- InChI
- InChI=1S/C11H22O2S/c1-4-6-10(14-3)8-9-13-11(12)7-5-2/h10H,4-9H2,1-3H3
- InChI Key
- CPZRKTMCYSRJPH-UHFFFAOYSA-N
- Formula
- C11H22O2S
- SMILES
- CCCC(=O)OCCC(CCC)SC
- Molecular Weight1
- 218.36
- CAS
- 136954-23-9
- 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).
- 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° | -161.50 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -478.58 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 27.64 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.67 | kJ/mol | Joback Calculated Property |
| log10WS | -3.29 | Crippen Calculated Property | |
| logPoct/wat | 3.252 | Crippen Calculated Property | |
| McVol | 189.640 | ml/mol | McGowan Calculated Property |
| Pc | 2060.49 | kPa | Joback Calculated Property |
| I | [1892.00; 1918.00] |
|
|
| I | 1918.00 | NIST | |
| I | 1892.00 | NIST | |
| I | 1918.00 | NIST | |
| Tboil | 595.71 | K | Joback Calculated Property |
| Tc | 786.50 | K | Joback Calculated Property |
| Tfus | 305.29 | K | Joback Calculated Property |
| Vc | 0.724 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [475.44; 558.28] | J/mol×K | [595.71; 786.50] |
|
| Cp,gas | 475.44 | J/mol×K | 595.71 | Joback Calculated Property |
| Cp,gas | 491.03 | J/mol×K | 627.51 | Joback Calculated Property |
| Cp,gas | 505.90 | J/mol×K | 659.31 | Joback Calculated Property |
| Cp,gas | 520.05 | J/mol×K | 691.11 | Joback Calculated Property |
| Cp,gas | 533.49 | J/mol×K | 722.90 | Joback Calculated Property |
| Cp,gas | 546.24 | J/mol×K | 754.70 | Joback Calculated Property |
| Cp,gas | 558.28 | J/mol×K | 786.50 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-(Methylthio)hexyl butanoate.
Sources
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