- InChI
- InChI=1S/C14H28O2S/c1-3-5-6-7-8-10-14(15)16-12-11-13(17)9-4-2/h13,17H,3-12H2,1-2H3
- InChI Key
- VVATXCLGPZNOEX-UHFFFAOYSA-N
- Formula
- C14H28O2S
- SMILES
- CCCCCCCC(=O)OCCC(S)CCC
- Molecular Weight1
- 260.44
- 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 | 0.7681 | Relay (1.0) Calculated Property | |
| ΔfG° | -139.97 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -633.61 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 35.32 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.99 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.00 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.06 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.379 | Crippen Calculated Property | |
| McVol | 231.910 | ml/mol | McGowan Calculated Property |
| Pc | 1674.16 | kPa | Joback Calculated Property |
| Inp | [1799.00; 1799.00] |
|
|
| Inp | 1799.00 | NIST | |
| Inp | 1799.00 | NIST | |
| I | 2271.00 | NIST | |
| Tboil | 574.66 | K | Relay (1.0) Calculated Property |
| Tc | 757.26 | K | Relay (1.0) Calculated Property |
| Tfus | 232.43 | K | Relay (1.0) Calculated Property |
| Vc | 0.852 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [629.14; 719.66] | J/mol×K | [658.43; 843.79] |
|
| Cp,gas | 629.14 | J/mol×K | 658.43 | Joback Calculated Property |
| Cp,gas | 646.24 | J/mol×K | 689.32 | Joback Calculated Property |
| Cp,gas | 662.51 | J/mol×K | 720.22 | Joback Calculated Property |
| Cp,gas | 677.97 | J/mol×K | 751.11 | Joback Calculated Property |
| Cp,gas | 692.64 | J/mol×K | 782.00 | Joback Calculated Property |
| Cp,gas | 706.53 | J/mol×K | 812.90 | Joback Calculated Property |
| Cp,gas | 719.66 | J/mol×K | 843.79 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Sulfanylhexyl Octanoate.
Sources
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