- InChI
- InChI=1S/C20H40O2S/c1-3-5-6-7-8-9-10-11-12-13-14-16-20(21)22-18-17-19(23)15-4-2/h19,23H,3-18H2,1-2H3
- InChI Key
- LMBOHFYTEYIWQI-UHFFFAOYSA-N
- Formula
- C20H40O2S
- SMILES
- CCCCCCCCCCCCCC(=O)OCCC(S)CCC
- Molecular Weight1
- 344.60
- 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.
- 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 | 0.9805 | Relay (1.0) Calculated Property | |
| ΔfG° | -89.45 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -759.03 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 50.86 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 104.62 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.16 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.17 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.719 | Crippen Calculated Property | |
| McVol | 316.450 | ml/mol | McGowan Calculated Property |
| Pc | 1096.44 | kPa | Joback Calculated Property |
| Inp | 2412.00 | NIST | |
| Tboil | 624.60 | K | Relay (1.0) Calculated Property |
| Tc | 812.95 | K | Relay (1.0) Calculated Property |
| Tfus | 271.65 | K | Relay (1.0) Calculated Property |
| Vc | 1.187 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [976.31; 1076.43] | J/mol×K | [795.71; 981.41] | 
|
| Cp,gas | 976.31 | J/mol×K | 795.71 | Joback Calculated Property |
| Cp,gas | 995.50 | J/mol×K | 826.66 | Joback Calculated Property |
| Cp,gas | 1013.64 | J/mol×K | 857.61 | Joback Calculated Property |
| Cp,gas | 1030.78 | J/mol×K | 888.56 | Joback Calculated Property |
| Cp,gas | 1046.94 | J/mol×K | 919.51 | Joback Calculated Property |
| Cp,gas | 1062.14 | J/mol×K | 950.46 | Joback Calculated Property |
| Cp,gas | 1076.43 | J/mol×K | 981.41 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Sulfanylhexyl Tetradodecanoate.
Sources
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