- InChI
- InChI=1S/C11H22O2S/c1-4-5-6-7-11(14)8-9(2)13-10(3)12/h9,11,14H,4-8H2,1-3H3
- InChI Key
- ATUWCVJQUQRXHL-UHFFFAOYSA-N
- Formula
- C11H22O2S
- SMILES
- CCCCCC(S)CC(C)OC(C)=O
- Molecular Weight1
- 218.36
- 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.
- 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° | -167.67 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -487.25 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 24.03 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.20 | kJ/mol | Joback Calculated Property |
| log10WS | -3.59 | Crippen Calculated Property | |
| logPoct/wat | 3.207 | Crippen Calculated Property | |
| McVol | 189.640 | ml/mol | McGowan Calculated Property |
| Pc | 2167.36 | kPa | Joback Calculated Property |
| Inp | [1430.00; 1430.00] |
|
|
| Inp | 1430.00 | NIST | |
| Inp | 1430.00 | NIST | |
| Tboil | 589.35 | K | Joback Calculated Property |
| Tc | 783.94 | K | Joback Calculated Property |
| Tfus | 292.35 | K | Joback Calculated Property |
| Vc | 0.718 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [472.56; 556.68] | J/mol×K | [589.35; 783.94] |
|
| Cp,gas | 472.56 | J/mol×K | 589.35 | Joback Calculated Property |
| Cp,gas | 488.44 | J/mol×K | 621.78 | Joback Calculated Property |
| Cp,gas | 503.56 | J/mol×K | 654.21 | Joback Calculated Property |
| Cp,gas | 517.93 | J/mol×K | 686.64 | Joback Calculated Property |
| Cp,gas | 531.56 | J/mol×K | 719.08 | Joback Calculated Property |
| Cp,gas | 544.48 | J/mol×K | 751.51 | Joback Calculated Property |
| Cp,gas | 556.68 | J/mol×K | 783.94 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Mercaptononyl-2-acetate, # 1.
Sources
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