- InChI
- InChI=1S/C10H14O3S/c1-8(2)13-14(11,12)10-6-4-9(3)5-7-10/h4-8H,1-3H3
- InChI Key
- SDQCGKJCBWXRMK-UHFFFAOYSA-N
- Formula
- C10H14O3S
- SMILES
- Cc1ccc(S(=O)(=O)OC(C)C)cc1
- Molecular Weight1
- 214.28
- CAS
- 2307-69-9
- Other Names
-
- isopropyl toluene-4-sulphonate
- isopropyl p-toluenesulfonate
- 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).
- 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 | 0.5573 | Relay (1.0) Calculated Property | |
| ΔfG° | -439.88 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -497.47 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.35 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.71 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.76 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.78 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.109 | Crippen Calculated Property | |
| McVol | 161.960 | ml/mol | McGowan Calculated Property |
| Pc | 3395.98 | kPa | Joback Calculated Property |
| Tboil | 552.84 | K | Relay (1.0) Calculated Property |
| Tc | 759.20 | K | Relay (1.0) Calculated Property |
| Tfus | 314.16 | K | Relay (1.0) Calculated Property |
| Vc | 0.593 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [361.85; 440.17] | J/mol×K | [529.62; 731.80] | 
|
| Cp,gas | 361.85 | J/mol×K | 529.62 | Joback Calculated Property |
| Cp,gas | 376.78 | J/mol×K | 563.32 | Joback Calculated Property |
| Cp,gas | 390.95 | J/mol×K | 597.01 | Joback Calculated Property |
| Cp,gas | 404.38 | J/mol×K | 630.71 | Joback Calculated Property |
| Cp,gas | 417.06 | J/mol×K | 664.41 | Joback Calculated Property |
| Cp,gas | 428.99 | J/mol×K | 698.11 | Joback Calculated Property |
| Cp,gas | 440.17 | J/mol×K | 731.80 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzenesulfonic acid, 4-methyl-, 1-methylethyl ester.
Sources
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