- InChI
- InChI=1S/C21H32O4S/c1-17(2)16-24-20(22)10-8-6-4-5-7-9-11-21(23)25-18-12-14-19(26-3)15-13-18/h12-15,17H,4-11,16H2,1-3H3
- InChI Key
- VKBHWUVEXHEELX-UHFFFAOYSA-N
- Formula
- C21H32O4S
- SMILES
-
CSc1ccc(OC(=O)CCCCCCCCC(=O)OCC
(C)C)cc1 - Molecular Weight1
- 380.54
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -208.44 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -704.72 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 49.98 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 90.02 | kJ/mol | Joback Calculated Property |
| log10WS | -6.17 | Crippen Calculated Property | |
| logPoct/wat | 5.634 | Crippen Calculated Property | |
| McVol | 314.220 | ml/mol | McGowan Calculated Property |
| Pc | 1274.60 | kPa | Joback Calculated Property |
| Inp | [2913.00; 2913.00] |
|
|
| Inp | 2913.00 | NIST | |
| Inp | 2913.00 | NIST | |
| Tboil | 932.46 | K | Joback Calculated Property |
| Tc | 1148.64 | K | Joback Calculated Property |
| Tfus | 529.09 | K | Joback Calculated Property |
| Vc | 1.200 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [996.81; 1064.72] | J/mol×K | [932.46; 1148.64] |
|
| Cp,gas | 996.81 | J/mol×K | 932.46 | Joback Calculated Property |
| Cp,gas | 1011.58 | J/mol×K | 968.49 | Joback Calculated Property |
| Cp,gas | 1024.94 | J/mol×K | 1004.52 | Joback Calculated Property |
| Cp,gas | 1036.91 | J/mol×K | 1040.55 | Joback Calculated Property |
| Cp,gas | 1047.51 | J/mol×K | 1076.58 | Joback Calculated Property |
| Cp,gas | 1056.77 | J/mol×K | 1112.61 | Joback Calculated Property |
| Cp,gas | 1064.72 | J/mol×K | 1148.64 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Sebacic acid, isobutyl 4-methylthiobenzyl ester.
Sources
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