- InChI
- InChI=1S/C21H42O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21(2,3)24/h24H,4-19H2,1-3H3
- InChI Key
- KLURJANGYPXWHJ-UHFFFAOYSA-N
- Formula
- C21H42O2S
- SMILES
-
CCCCCCCCCCCCCCCC(=O)OCCC(C)(C)
S - Molecular Weight1
- 358.62
- 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 | 1.0031 | Relay (1.0) Calculated Property | |
| ΔfG° | -75.75 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -780.29 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 49.56 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 108.53 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.17 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.76 | Relay (1.0) Calculated Property | |
| logPoct/wat | 7.109 | Crippen Calculated Property | |
| McVol | 330.540 | ml/mol | McGowan Calculated Property |
| Pc | 1037.23 | kPa | Joback Calculated Property |
| Inp | 2492.00 | NIST | |
| Tboil | 622.63 | K | Relay (1.0) Calculated Property |
| Tc | 812.59 | K | Relay (1.0) Calculated Property |
| Tfus | 314.50 | K | Relay (1.0) Calculated Property |
| Vc | 1.249 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1037.87; 1139.51] | J/mol×K | [815.80; 1005.36] | 
|
| Cp,gas | 1037.87 | J/mol×K | 815.80 | Joback Calculated Property |
| Cp,gas | 1057.35 | J/mol×K | 847.39 | Joback Calculated Property |
| Cp,gas | 1075.76 | J/mol×K | 878.99 | Joback Calculated Property |
| Cp,gas | 1093.12 | J/mol×K | 910.58 | Joback Calculated Property |
| Cp,gas | 1109.51 | J/mol×K | 942.18 | Joback Calculated Property |
| Cp,gas | 1124.95 | J/mol×K | 973.77 | Joback Calculated Property |
| Cp,gas | 1139.51 | J/mol×K | 1005.36 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Methyl-3-sulfanylbutyl Hexadecanoate.
Sources
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