- InChI
- InChI=1S/C8H8O2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
- InChI Key
- PZGADOOBMVLBJE-UHFFFAOYSA-N
- Formula
- C8H8O2S
- SMILES
- CSc1cccc(C(=O)O)c1
- Molecular Weight1
- 168.21
- CAS
- 825-99-0
- 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).
- 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 |
|---|---|---|---|
| ω | 0.6502 | Relay (1.0) Calculated Property | |
| ΔfG° | -113.36 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -295.70 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.95 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 96.09 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.68 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.61 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.107 | Crippen Calculated Property | |
| McVol | 123.610 | ml/mol | McGowan Calculated Property |
| Pc | 4456.32 | kPa | Joback Calculated Property |
| Inp | [1598.00; 1598.00] |
|
|
| Inp | 1598.00 | NIST | |
| Inp | 1598.00 | NIST | |
| Tboil | 575.27 | K | Relay (1.0) Calculated Property |
| Tc | 809.44 | K | Relay (1.0) Calculated Property |
| Tfus | 402.62 | K | Relay (1.0) Calculated Property |
| Vc | 0.418 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [278.94; 325.51] | J/mol×K | [628.93; 853.69] |
|
| Cp,gas | 278.94 | J/mol×K | 628.93 | Joback Calculated Property |
| Cp,gas | 288.27 | J/mol×K | 666.39 | Joback Calculated Property |
| Cp,gas | 296.94 | J/mol×K | 703.85 | Joback Calculated Property |
| Cp,gas | 304.99 | J/mol×K | 741.31 | Joback Calculated Property |
| Cp,gas | 312.42 | J/mol×K | 778.77 | Joback Calculated Property |
| Cp,gas | 319.25 | J/mol×K | 816.23 | Joback Calculated Property |
| Cp,gas | 325.51 | J/mol×K | 853.69 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-(methylthio)-.
Sources
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