- InChI
- InChI=1S/C14H26O3S/c1-4-7-12(18-14(16)9-6-3)10-11-17-13(15)8-5-2/h12H,4-11H2,1-3H3
- InChI Key
- IAAVYXKIYUAQRX-UHFFFAOYSA-N
- Formula
- C14H26O3S
- SMILES
- CCCC(=O)OCCC(CCC)SC(=O)CCC
- Molecular Weight1
- 274.42
- 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° | -265.16 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -653.08 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 37.01 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.09 | kJ/mol | Joback Calculated Property |
| log10WS | -4.32 | Crippen Calculated Property | |
| logPoct/wat | 3.948 | Crippen Calculated Property | |
| McVol | 233.480 | ml/mol | McGowan Calculated Property |
| Pc | 1696.30 | kPa | Joback Calculated Property |
| I | [2214.00; 2214.00] |
|
|
| I | 2214.00 | NIST | |
| I | 2214.00 | NIST | |
| Tboil | 718.22 | K | Joback Calculated Property |
| Tc | 910.73 | K | Joback Calculated Property |
| Tfus | 389.03 | K | Joback Calculated Property |
| Vc | 0.897 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [656.11; 737.72] | J/mol×K | [718.22; 910.73] |
|
| Cp,gas | 656.11 | J/mol×K | 718.22 | Joback Calculated Property |
| Cp,gas | 671.89 | J/mol×K | 750.31 | Joback Calculated Property |
| Cp,gas | 686.78 | J/mol×K | 782.39 | Joback Calculated Property |
| Cp,gas | 700.80 | J/mol×K | 814.48 | Joback Calculated Property |
| Cp,gas | 713.96 | J/mol×K | 846.56 | Joback Calculated Property |
| Cp,gas | 726.26 | J/mol×K | 878.65 | Joback Calculated Property |
| Cp,gas | 737.72 | J/mol×K | 910.73 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-(butanoylthio)hexyl butanoate.
Sources
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