- InChI
- InChI=1S/C16H14O3S2/c1-20-13-9-5-3-7-11(13)15(17)19-16(18)12-8-4-6-10-14(12)21-2/h3-10H,1-2H3
- InChI Key
- XMXDDBIWASGZCG-UHFFFAOYSA-N
- Formula
- C16H14O3S2
- SMILES
-
CSc1ccccc1C(=O)OC(=O)c1ccccc1S
C - Molecular Weight1
- 318.41
- 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 | 0.7002 | Relay (1.0) Calculated Property | |
| ΔfG° | -7.20 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -335.33 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 37.15 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 104.78 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.15 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.64 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.128 | Crippen Calculated Property | |
| McVol | 230.490 | ml/mol | McGowan Calculated Property |
| Pc | 2553.34 | kPa | Joback Calculated Property |
| Inp | 2818.00 | NIST | |
| Tboil | 659.88 | K | Relay (1.0) Calculated Property |
| Tc | 926.26 | K | Relay (1.0) Calculated Property |
| Tfus | 347.27 | K | Relay (1.0) Calculated Property |
| Vc | 0.791 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [628.38; 670.84] | J/mol×K | [896.52; 1163.37] | 
|
| Cp,gas | 628.38 | J/mol×K | 896.52 | Joback Calculated Property |
| Cp,gas | 639.30 | J/mol×K | 940.99 | Joback Calculated Property |
| Cp,gas | 648.65 | J/mol×K | 985.47 | Joback Calculated Property |
| Cp,gas | 656.45 | J/mol×K | 1029.94 | Joback Calculated Property |
| Cp,gas | 662.73 | J/mol×K | 1074.42 | Joback Calculated Property |
| Cp,gas | 667.52 | J/mol×K | 1118.89 | Joback Calculated Property |
| Cp,gas | 670.84 | J/mol×K | 1163.37 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-(Methylthio)benzoic acid anhydride.
Sources
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