- InChI
- InChI=1S/C7H6OS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
- InChI Key
- UIJGNTRUPZPVNG-UHFFFAOYSA-N
- Formula
- C7H6OS
- SMILES
- O=C(S)c1ccccc1
- Molecular Weight1
- 138.19
- CAS
- 98-91-9
- Other Names
-
- Benzoic acid, thio-
- Benzoyl thiol
- Monothiobenzoic acid
- Thiobenzoic acid
- Acido mercaptobenzoico
- 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 |
|---|---|---|---|
| ΔfG° | 20.94 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -25.38 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 13.57 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 46.94 | kJ/mol | Joback Calculated Property |
| IE | [9.00; 9.60] | eV |
|
| IE | 9.00 | eV | NIST |
| IE | 9.60 | eV | NIST |
| log10WS | -2.28 | Crippen Calculated Property | |
| logPoct/wat | 1.757 | Crippen Calculated Property | |
| McVol | 103.650 | ml/mol | McGowan Calculated Property |
| Pc | 4876.56 | kPa | Joback Calculated Property |
| Tboil | 502.97 | K | Joback Calculated Property |
| Tc | 753.25 | K | Joback Calculated Property |
| Tfus | 281.46 | K | Joback Calculated Property |
| Vc | 0.380 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [194.06; 246.57] | J/mol×K | [502.97; 753.25] |
|
| Cp,gas | 194.06 | J/mol×K | 502.97 | Joback Calculated Property |
| Cp,gas | 204.74 | J/mol×K | 544.68 | Joback Calculated Property |
| Cp,gas | 214.60 | J/mol×K | 586.40 | Joback Calculated Property |
| Cp,gas | 223.67 | J/mol×K | 628.11 | Joback Calculated Property |
| Cp,gas | 232.00 | J/mol×K | 669.82 | Joback Calculated Property |
| Cp,gas | 239.61 | J/mol×K | 711.54 | Joback Calculated Property |
| Cp,gas | 246.57 | J/mol×K | 753.25 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzenecarbothioic acid.
Sources
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