- InChI
- InChI=1S/C18H36O2S/c1-3-5-6-7-8-9-10-11-12-14-18(19)20-16-15-17(21)13-4-2/h17,21H,3-16H2,1-2H3
- InChI Key
- WTIXFZHNOBZELM-UHFFFAOYSA-N
- Formula
- C18H36O2S
- SMILES
- CCCCCCCCCCCC(=O)OCCC(S)CCC
- Molecular Weight1
- 316.54
- 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 | 0.9100 | Relay (1.0) Calculated Property | |
| ΔfG° | -106.29 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -717.13 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 45.68 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 96.28 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.09 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.47 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.939 | Crippen Calculated Property | |
| McVol | 288.270 | ml/mol | McGowan Calculated Property |
| Pc | 1250.38 | kPa | Joback Calculated Property |
| Inp | 2208.00 | NIST | |
| I | 2696.00 | NIST | |
| Tboil | 610.86 | K | Relay (1.0) Calculated Property |
| Tc | 796.78 | K | Relay (1.0) Calculated Property |
| Tfus | 259.39 | K | Relay (1.0) Calculated Property |
| Vc | 1.076 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [856.45; 953.77] | J/mol×K | [749.95; 933.37] | 
|
| Cp,gas | 856.45 | J/mol×K | 749.95 | Joback Calculated Property |
| Cp,gas | 874.98 | J/mol×K | 780.52 | Joback Calculated Property |
| Cp,gas | 892.56 | J/mol×K | 811.09 | Joback Calculated Property |
| Cp,gas | 909.21 | J/mol×K | 841.66 | Joback Calculated Property |
| Cp,gas | 924.94 | J/mol×K | 872.23 | Joback Calculated Property |
| Cp,gas | 939.78 | J/mol×K | 902.80 | Joback Calculated Property |
| Cp,gas | 953.77 | J/mol×K | 933.37 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Sulfanylhexyl Dodecanoate.
Sources
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