- InChI
- InChI=1S/C13H18O2S/c1-13(2,3)9-15-12(14)10-6-5-7-11(8-10)16-4/h5-8H,9H2,1-4H3
- InChI Key
- DZYDUOFPBZXUCO-UHFFFAOYSA-N
- Formula
- C13H18O2S
- SMILES
- CSc1cccc(C(=O)OCC(C)(C)C)c1
- Molecular Weight1
- 238.35
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -36.60 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -298.27 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 22.58 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 62.15 | kJ/mol | Joback Calculated Property |
| log10WS | -3.89 | Crippen Calculated Property | |
| logPoct/wat | 3.611 | Crippen Calculated Property | |
| McVol | 194.060 | ml/mol | McGowan Calculated Property |
| Pc | 2338.29 | kPa | Joback Calculated Property |
| Inp | 1797.00 | NIST | |
| Tboil | 670.34 | K | Joback Calculated Property |
| Tc | 902.69 | K | Joback Calculated Property |
| Tfus | 384.19 | K | Joback Calculated Property |
| Vc | 0.723 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [502.26; 581.42] | J/mol×K | [670.34; 902.69] | 
|
| Cp,gas | 502.26 | J/mol×K | 670.34 | Joback Calculated Property |
| Cp,gas | 518.19 | J/mol×K | 709.06 | Joback Calculated Property |
| Cp,gas | 532.97 | J/mol×K | 747.79 | Joback Calculated Property |
| Cp,gas | 546.64 | J/mol×K | 786.51 | Joback Calculated Property |
| Cp,gas | 559.24 | J/mol×K | 825.24 | Joback Calculated Property |
| Cp,gas | 570.82 | J/mol×K | 863.96 | Joback Calculated Property |
| Cp,gas | 581.42 | J/mol×K | 902.69 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-(methylthio)-, neopentyl ester.
Sources
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