- InChI
- InChI=1S/C14H26O2S/c1-4-6-8-10-14(17-12(3)16)13(11-15)9-7-5-2/h11,13-14H,4-10H2,1-3H3
- InChI Key
- AFHGFCHRYDRJRA-UHFFFAOYSA-N
- Formula
- C14H26O2S
- SMILES
- CCCCCC(SC(C)=O)C(C=O)CCCC
- Molecular Weight1
- 258.42
- 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).
- 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° | -133.20 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -499.14 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 32.99 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.27 | kJ/mol | Joback Calculated Property |
| log10WS | -4.49 | Crippen Calculated Property | |
| logPoct/wat | 4.220 | Crippen Calculated Property | |
| McVol | 227.610 | ml/mol | McGowan Calculated Property |
| Pc | 1747.74 | kPa | Joback Calculated Property |
| Inp | [1720.00; 1726.00] |
|
|
| Inp | 1726.00 | NIST | |
| Inp | 1720.00 | NIST | |
| I | [2247.00; 2260.00] |
|
|
| I | 2260.00 | NIST | |
| I | 2247.00 | NIST | |
| I | 2260.00 | NIST | |
| Tboil | 690.15 | K | Joback Calculated Property |
| Tc | 882.86 | K | Joback Calculated Property |
| Tfus | 343.87 | K | Joback Calculated Property |
| Vc | 0.884 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [628.01; 711.89] | J/mol×K | [690.15; 882.86] |
|
| Cp,gas | 628.01 | J/mol×K | 690.15 | Joback Calculated Property |
| Cp,gas | 644.12 | J/mol×K | 722.27 | Joback Calculated Property |
| Cp,gas | 659.35 | J/mol×K | 754.39 | Joback Calculated Property |
| Cp,gas | 673.72 | J/mol×K | 786.50 | Joback Calculated Property |
| Cp,gas | 687.25 | J/mol×K | 818.62 | Joback Calculated Property |
| Cp,gas | 699.97 | J/mol×K | 850.74 | Joback Calculated Property |
| Cp,gas | 711.89 | J/mol×K | 882.86 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-(Acetylthio)-2-butyloctanal.
Sources
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