- InChI
- InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
- InChI Key
- JOXIMZWYDAKGHI-UHFFFAOYSA-N
- Formula
- C7H8O3S
- SMILES
- Cc1ccc(S(=O)(=O)O)cc1
- Molecular Weight1
- 172.20
- CAS
- 104-15-4
- Other Names
-
- 4-methylbenzenesulfonic acid
- 4-toluenesulfonic acid
- Ar-Toluenesulfonic acid
- Benzenesulfonic acid, methyl-
- Cyclophil P T S A
- Cyzac 4040
- Eltesol
- K-Cure 1040
- Kyselina p-toluenesulfonova
- Kyselina p-toluensulfonova
- Manro PTSA 65 E
- Manro PTSA 65 H
- Manro PTSA 65 LS
- Methylbenzenesulfonic acid
- NSC 167068
- Nacure 1040
- P-toluene sulfonic acid
- PTSA
- Toluene-4-sulfonic acid
- Toluene-p-sulfonate
- Toluenesulfonic acid
- Tosic acid
- Tosylic acid
- Tsa-hp
- Tsa-mh
- p-Methylbenzenesulfonic acid
- p-Methylphenylsulfonic acid
- p-Toluenesulfonate
- p-Toluenesulphonic acid
- p-Toluolenesulfonic acid
- p-Tolylsulfonic acid
- p-toluenesulfonic acid
- toluene-4-sulphonic acid
- 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 | 0.7001 | Relay (1.0) Calculated Property | |
| ΔfG° | -494.52 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -444.74 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.00 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 100.85 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.56 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.67 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.242 | Crippen Calculated Property | |
| McVol | 119.690 | ml/mol | McGowan Calculated Property |
| Pc | 5678.82 | kPa | Joback Calculated Property |
| Tboil | 559.42 | K | Relay (1.0) Calculated Property |
| Tc | 814.42 | K | Relay (1.0) Calculated Property |
| Tfus | 377.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.432 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [157.79; 346.80] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 1.54500e+01 | |||
| Coefficient B | 5.98010e-01 | |||
| Coefficient C | -2.85960e-04 | |||
| Coefficient D | 1.93000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 157.79 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 192.08 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 222.90 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 250.32 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 274.40 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 295.20 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 312.78 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 327.20 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 338.52 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 346.80 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzenesulfonic acid, 4-methyl-.
Mixtures
- Carbon dioxide + Benzenesulfonic acid, 4-methyl-
- Carbon dioxide + Ethanol + Benzenesulfonic acid, 4-methyl-
- Carbon dioxide + Benzenesulfonic acid, 4-methyl- + Ethyl Acetate
- Carbon dioxide + Benzenesulfonic acid, 4-methyl- + Acetone
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
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- Solubility of p-Methylbenzene Sulfonic Acid in Pure and Modified Supercritical Carbon Dioxide
- Joback Method
- McGowan Method
- NIST Webbook
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