- InChI
- InChI=1S/C13H26O2S/c1-4-6-7-9-13(14)15-11-10-12(16-3)8-5-2/h12H,4-11H2,1-3H3
- InChI Key
- YCHLQQVZMIQEAC-UHFFFAOYSA-N
- Formula
- C13H26O2S
- SMILES
- CCCCCC(=O)OCCC(CCC)SC
- Molecular Weight1
- 246.41
- CAS
- 136954-24-0
- 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 | 0.6704 | Relay (... Calculated Property | |
| ΔfG° | -144.66 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -590.43 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 32.82 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.63 | kJ/mol | Relay (... Calculated Property |
| IE | 8.40 | eV | Relay (... Calculated Property |
| log10WS | -3.15 | Relay (... Calculated Property | |
| logPoct/wat | 4.032 | Crippen Calculated Property | |
| McVol | 217.820 | ml/mol | McGowan Calculated Property |
| Pc | 1743.37 | kPa | Joback Calculated Property |
| I | [2095.00; 2115.00] |
|
|
| I | 2115.00 | NIST | |
| I | 2095.00 | NIST | |
| I | 2115.00 | NIST | |
| Tboil | 561.05 | K | Relay (... Calculated Property |
| Tc | 737.10 | K | Relay (... Calculated Property |
| Tfus | 229.91 | K | Relay (... Calculated Property |
| Vc | 0.780 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [579.22; 667.51] | J/mol×K | [641.47; 828.33] |
|
| Cp,gas | 579.22 | J/mol×K | 641.47 | Joback Calculated Property |
| Cp,gas | 595.90 | J/mol×K | 672.61 | Joback Calculated Property |
| Cp,gas | 611.79 | J/mol×K | 703.76 | Joback Calculated Property |
| Cp,gas | 626.88 | J/mol×K | 734.90 | Joback Calculated Property |
| Cp,gas | 641.19 | J/mol×K | 766.04 | Joback Calculated Property |
| Cp,gas | 654.73 | J/mol×K | 797.19 | Joback Calculated Property |
| Cp,gas | 667.51 | J/mol×K | 828.33 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-(Methylthio)hexyl hexanoate.
Sources
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