- InChI
- InChI=1S/C7H8O3S/c1-10-11(8,9)7-5-3-2-4-6-7/h2-6H,1H3
- InChI Key
- CZXGXYBOQYQXQD-UHFFFAOYSA-N
- Formula
- C7H8O3S
- SMILES
- COS(=O)(=O)c1ccccc1
- Molecular Weight1
- 172.20
- CAS
- 80-18-2
- Other Names
-
- Methyl benzenesulfonate
- 20ND3-5
- Methyl ester of benzenesulphonic acid
- methyl benzenesulphonate
- 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).
- Tboilr : Boiling point at reduced pressure (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 | 0.4613 | Relay (1.0) Calculated Property | |
| ΔfG° | -453.07 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -386.20 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.49 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 76.74 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.45 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.78 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.022 | Crippen Calculated Property | |
| McVol | 119.690 | ml/mol | McGowan Calculated Property |
| Pc | 4952.36 | kPa | Joback Calculated Property |
| Tboil | 548.16 | K | Relay (1.0) Calculated Property |
| Tc | 752.33 | K | Relay (1.0) Calculated Property |
| Tfus | 306.44 | K | Relay (1.0) Calculated Property |
| Vc | 0.430 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [231.08; 293.46] | J/mol×K | [456.44; 661.30] | 
|
| Cp,gas | 231.08 | J/mol×K | 456.44 | Joback Calculated Property |
| Cp,gas | 242.90 | J/mol×K | 490.58 | Joback Calculated Property |
| Cp,gas | 254.16 | J/mol×K | 524.73 | Joback Calculated Property |
| Cp,gas | 264.85 | J/mol×K | 558.87 | Joback Calculated Property |
| Cp,gas | 274.97 | J/mol×K | 593.02 | Joback Calculated Property |
| Cp,gas | 284.50 | J/mol×K | 627.16 | Joback Calculated Property |
| Cp,gas | 293.46 | J/mol×K | 661.30 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 423.00 | K | 2.00 | NIST |
Similar Compounds
Find more compounds similar to Benzenesulfonic acid, methyl ester.
Sources
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