- InChI
- InChI=1S/C11H22O2S/c1-4-5-6-7-10(12)13-9-8-11(2,3)14/h14H,4-9H2,1-3H3
- InChI Key
- OBTUFRVSTPEASS-UHFFFAOYSA-N
- Formula
- C11H22O2S
- SMILES
- CCCCCC(=O)OCCC(C)(C)S
- Molecular Weight1
- 218.36
- ω : Acentric Factor.
- 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).
- IE : Ionization energy (eV).
- 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 |
|---|---|---|---|
| ω | 0.6462 | Relay (... Calculated Property | |
| ΔfG° | -159.95 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -575.39 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 23.66 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.98 | kJ/mol | Relay (... Calculated Property |
| IE | 8.95 | eV | Relay (... Calculated Property |
| log10WS | -2.94 | Relay (... Calculated Property | |
| logPoct/wat | 3.208 | Crippen Calculated Property | |
| McVol | 189.640 | ml/mol | McGowan Calculated Property |
| Pc | 2173.43 | kPa | Joback Calculated Property |
| Inp | 1468.00 | NIST | |
| I | [1920.00; 1920.00] |
|
|
| I | 1920.00 | NIST | |
| I | 1920.00 | NIST | |
| Tboil | 521.73 | K | Relay (... Calculated Property |
| Tc | 705.64 | K | Relay (... Calculated Property |
| Tfus | 261.04 | K | Relay (... Calculated Property |
| Vc | 0.689 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [474.94; 558.69] | J/mol×K | [587.00; 784.70] |
|
| Cp,gas | 474.94 | J/mol×K | 587.00 | Joback Calculated Property |
| Cp,gas | 490.93 | J/mol×K | 619.95 | Joback Calculated Property |
| Cp,gas | 506.06 | J/mol×K | 652.90 | Joback Calculated Property |
| Cp,gas | 520.38 | J/mol×K | 685.85 | Joback Calculated Property |
| Cp,gas | 533.90 | J/mol×K | 718.80 | Joback Calculated Property |
| Cp,gas | 546.66 | J/mol×K | 751.75 | Joback Calculated Property |
| Cp,gas | 558.69 | J/mol×K | 784.70 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Methyl-3-sulfanylbutyl Hexanoate.
Sources
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