- InChI
- InChI=1S/C23H46O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-21-20-23(2,3)26/h26H,4-21H2,1-3H3
- InChI Key
- SYRREHCYQUGIRS-UHFFFAOYSA-N
- Formula
- C23H46O2S
- SMILES
-
CCCCCCCCCCCCCCCCCC(=O)OCCC(C)(
C)S - Molecular Weight1
- 386.68
- 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 | 1.0734 | Relay (... Calculated Property | |
| ΔfG° | -58.91 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -822.17 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 54.74 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 116.77 | kJ/mol | Relay (... Calculated Property |
| IE | 9.24 | eV | Relay (... Calculated Property |
| log10WS | -7.44 | Relay (... Calculated Property | |
| logPoct/wat | 7.890 | Crippen Calculated Property | |
| McVol | 358.720 | ml/mol | McGowan Calculated Property |
| Pc | 919.95 | kPa | Joback Calculated Property |
| Inp | [2696.00; 2696.00] |
|
|
| Inp | 2696.00 | NIST | |
| Inp | 2696.00 | NIST | |
| Tboil | 635.95 | K | Relay (... Calculated Property |
| Tc | 827.54 | K | Relay (... Calculated Property |
| Tfus | 321.29 | K | Relay (... Calculated Property |
| Vc | 1.360 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1162.07; 1266.80] | J/mol×K | [861.56; 1056.41] |
|
| Cp,gas | 1162.07 | J/mol×K | 861.56 | Joback Calculated Property |
| Cp,gas | 1182.25 | J/mol×K | 894.04 | Joback Calculated Property |
| Cp,gas | 1201.26 | J/mol×K | 926.51 | Joback Calculated Property |
| Cp,gas | 1219.16 | J/mol×K | 958.99 | Joback Calculated Property |
| Cp,gas | 1236.01 | J/mol×K | 991.46 | Joback Calculated Property |
| Cp,gas | 1251.88 | J/mol×K | 1023.94 | Joback Calculated Property |
| Cp,gas | 1266.80 | J/mol×K | 1056.41 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Methyl-3-sulfanylbutyl Octadecanoate.
Sources
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