- InChI
- InChI=1S/C10H10O3S/c1-7(11)14-9-6-4-3-5-8(9)10(12)13-2/h3-6H,1-2H3
- InChI Key
- BNPNCJLZIHWQEF-UHFFFAOYSA-N
- Formula
- C10H10O3S
- SMILES
- COC(=O)c1ccccc1SC(C)=O
- Molecular Weight1
- 210.25
- 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 | 0.5087 | Relay (... Calculated Property | |
| ΔfG° | -193.62 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -397.74 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 23.82 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.27 | kJ/mol | Relay (... Calculated Property |
| IE | 8.61 | eV | Relay (... Calculated Property |
| log10WS | -2.92 | Relay (... Calculated Property | |
| logPoct/wat | 2.112 | Crippen Calculated Property | |
| McVol | 153.360 | ml/mol | McGowan Calculated Property |
| Pc | 3318.18 | kPa | Joback Calculated Property |
| Inp | 1624.00 | NIST | |
| Tboil | 552.35 | K | Relay (... Calculated Property |
| Tc | 763.69 | K | Relay (... Calculated Property |
| Tfus | 310.04 | K | Relay (... Calculated Property |
| Vc | 0.528 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [362.90; 421.40] | J/mol×K | [658.80; 897.86] | 
|
| Cp,gas | 362.90 | J/mol×K | 658.80 | Joback Calculated Property |
| Cp,gas | 374.85 | J/mol×K | 698.64 | Joback Calculated Property |
| Cp,gas | 385.92 | J/mol×K | 738.49 | Joback Calculated Property |
| Cp,gas | 396.11 | J/mol×K | 778.33 | Joback Calculated Property |
| Cp,gas | 405.42 | J/mol×K | 818.17 | Joback Calculated Property |
| Cp,gas | 413.85 | J/mol×K | 858.01 | Joback Calculated Property |
| Cp,gas | 421.40 | J/mol×K | 897.86 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 2-(acetylthio)-, methyl ester.
Sources
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