- InChI
- InChI=1S/C11H16O3S/c1-9(2)8-14-15(12,13)11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
- InChI Key
- QIMRPGAQCKHRKB-UHFFFAOYSA-N
- Formula
- C11H16O3S
- SMILES
- Cc1ccc(S(=O)(=O)OCC(C)C)cc1
- Molecular Weight1
- 228.31
- CAS
- 4873-56-7
- Other Names
-
- Isobutyl 4-methylbenzenesulfonate
- 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° | -431.46 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -636.16 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 26.94 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 63.67 | kJ/mol | Joback Calculated Property |
| log10WS | -2.73 | Crippen Calculated Property | |
| logPoct/wat | 2.356 | Crippen Calculated Property | |
| McVol | 176.050 | ml/mol | McGowan Calculated Property |
| Pc | 3045.68 | kPa | Joback Calculated Property |
| Inp | [1749.00; 1749.00] |
|
|
| Inp | 1749.00 | NIST | |
| Inp | 1749.00 | NIST | |
| Tboil | 552.50 | K | Joback Calculated Property |
| Tc | 751.81 | K | Joback Calculated Property |
| Tfus | 298.46 | K | Joback Calculated Property |
| Vc | 0.681 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [409.05; 491.26] | J/mol×K | [552.50; 751.81] |
|
| Cp,gas | 409.05 | J/mol×K | 552.50 | Joback Calculated Property |
| Cp,gas | 424.75 | J/mol×K | 585.72 | Joback Calculated Property |
| Cp,gas | 439.65 | J/mol×K | 618.94 | Joback Calculated Property |
| Cp,gas | 453.75 | J/mol×K | 652.15 | Joback Calculated Property |
| Cp,gas | 467.05 | J/mol×K | 685.37 | Joback Calculated Property |
| Cp,gas | 479.56 | J/mol×K | 718.59 | Joback Calculated Property |
| Cp,gas | 491.26 | J/mol×K | 751.81 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzenesulfonic acid, 4-methyl-, 2-methylpropyl ester.
Sources
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