- InChI
- InChI=1S/C9H10O4S/c1-13-9(10)7-4-3-5-8(6-7)14(2,11)12/h3-6H,1-2H3
- InChI Key
- QJLLSNKBORJJHO-UHFFFAOYSA-N
- Formula
- C9H10O4S
- SMILES
- COC(=O)c1cccc(S(C)(=O)=O)c1
- Molecular Weight1
- 214.24
- CAS
- 22821-69-8
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- 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 | 0.6032 | Relay (... Calculated Property | |
| PAff | 830.50 | kJ/mol | NIST |
| BasG | 799.50 | kJ/mol | NIST |
| ΔfG° | -574.78 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -574.97 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 26.88 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 95.40 | kJ/mol | Relay (... Calculated Property |
| IE | 9.79 | eV | Relay (... Calculated Property |
| log10WS | -2.70 | Relay (... Calculated Property | |
| logPoct/wat | 0.877 | Crippen Calculated Property | |
| McVol | 149.440 | ml/mol | McGowan Calculated Property |
| Pc | 4082.92 | kPa | Joback Calculated Property |
| Tboil | 602.73 | K | Relay (... Calculated Property |
| Tc | 822.12 | K | Relay (... Calculated Property |
| Tfus | 384.41 | K | Relay (... Calculated Property |
| Vc | 0.535 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [333.82; 398.61] | J/mol×K | [561.05; 770.42] | 
|
| Cp,gas | 333.82 | J/mol×K | 561.05 | Joback Calculated Property |
| Cp,gas | 346.41 | J/mol×K | 595.94 | Joback Calculated Property |
| Cp,gas | 358.29 | J/mol×K | 630.84 | Joback Calculated Property |
| Cp,gas | 369.46 | J/mol×K | 665.73 | Joback Calculated Property |
| Cp,gas | 379.90 | J/mol×K | 700.63 | Joback Calculated Property |
| Cp,gas | 389.62 | J/mol×K | 735.52 | Joback Calculated Property |
| Cp,gas | 398.61 | J/mol×K | 770.42 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-CH3SO2-C6H4-COOCH3.
Sources
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