- InChI
- InChI=1S/C11H20O2S/c1-3-4-5-6-9-13-11(12)8-7-10-14-2/h7-8H,3-6,9-10H2,1-2H3/b8-7+
- InChI Key
- XGLNTMGQKLCXSS-BQYQJAHWSA-N
- Formula
- C11H20O2S
- SMILES
- CCCCCCOC(=O)C=CCSC
- Molecular Weight1
- 216.34
- 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).
- 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 | 0.6067 | Relay (... Calculated Property | |
| ΔfG° | -78.84 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -458.42 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 31.37 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.69 | kJ/mol | Relay (... Calculated Property |
| IE | 8.94 | eV | Relay (... Calculated Property |
| log10WS | -3.51 | Relay (... Calculated Property | |
| logPoct/wat | 3.029 | Crippen Calculated Property | |
| McVol | 185.340 | ml/mol | McGowan Calculated Property |
| Pc | 2145.33 | kPa | Joback Calculated Property |
| I | [2154.00; 2154.00] |
|
|
| I | 2154.00 | NIST | |
| I | 2154.00 | NIST | |
| Tboil | 543.18 | K | Relay (... Calculated Property |
| Tc | 718.54 | K | Relay (... Calculated Property |
| Tfus | 246.57 | K | Relay (... Calculated Property |
| Vc | 0.657 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [455.01; 533.20] | J/mol×K | [600.31; 795.00] |
|
| Cp,gas | 455.01 | J/mol×K | 600.31 | Joback Calculated Property |
| Cp,gas | 469.81 | J/mol×K | 632.76 | Joback Calculated Property |
| Cp,gas | 483.88 | J/mol×K | 665.21 | Joback Calculated Property |
| Cp,gas | 497.24 | J/mol×K | 697.66 | Joback Calculated Property |
| Cp,gas | 509.90 | J/mol×K | 730.11 | Joback Calculated Property |
| Cp,gas | 521.88 | J/mol×K | 762.55 | Joback Calculated Property |
| Cp,gas | 533.20 | J/mol×K | 795.00 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to hexyl 3-(methylthio)-(E)-2-propenoate.
Sources
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