- InChI
- InChI=1S/C12H22O2S/c1-4-6-8-12(15-10(3)14)11(9-13)7-5-2/h9,11-12H,4-8H2,1-3H3
- InChI Key
- LQLZAAWYPGNZTR-UHFFFAOYSA-N
- Formula
- C12H22O2S
- SMILES
- CCCCC(SC(C)=O)C(C=O)CCC
- Molecular Weight1
- 230.37
- 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° | -150.04 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -457.86 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 27.81 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.81 | kJ/mol | Joback Calculated Property |
| log10WS | -3.65 | Crippen Calculated Property | |
| logPoct/wat | 3.440 | Crippen Calculated Property | |
| McVol | 199.430 | ml/mol | McGowan Calculated Property |
| Pc | 2066.12 | kPa | Joback Calculated Property |
| Inp | [1536.00; 1543.00] |
|
|
| Inp | 1543.00 | NIST | |
| Inp | 1536.00 | NIST | |
| Inp | 1543.00 | NIST | |
| I | [2074.00; 2087.00] |
|
|
| I | 2087.00 | NIST | |
| I | 2074.00 | NIST | |
| I | 2087.00 | NIST | |
| Tboil | 644.39 | K | Joback Calculated Property |
| Tc | 841.09 | K | Joback Calculated Property |
| Tfus | 321.33 | K | Joback Calculated Property |
| Vc | 0.772 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [521.68; 601.05] | J/mol×K | [644.39; 841.09] |
|
| Cp,gas | 521.68 | J/mol×K | 644.39 | Joback Calculated Property |
| Cp,gas | 536.90 | J/mol×K | 677.17 | Joback Calculated Property |
| Cp,gas | 551.30 | J/mol×K | 709.96 | Joback Calculated Property |
| Cp,gas | 564.89 | J/mol×K | 742.74 | Joback Calculated Property |
| Cp,gas | 577.70 | J/mol×K | 775.52 | Joback Calculated Property |
| Cp,gas | 589.75 | J/mol×K | 808.31 | Joback Calculated Property |
| Cp,gas | 601.05 | J/mol×K | 841.09 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-(Acetylthio)-2-propylheptanal.
Sources
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