- InChI
- InChI=1S/C14H20O4S/c1-5-6-19-13-9-11(16-2)10(7-12(13)17-3)8-14(15)18-4/h7,9H,5-6,8H2,1-4H3
- InChI Key
- INXGDHLDEGRBHC-UHFFFAOYSA-N
- Formula
- C14H20O4S
- SMILES
- CCCSc1cc(OC)c(CC(=O)OC)cc1OC
- Molecular Weight1
- 284.37
- 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° | -260.28 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -597.54 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 34.18 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.81 | kJ/mol | Joback Calculated Property |
| log10WS | -3.38 | Crippen Calculated Property | |
| logPoct/wat | 2.921 | Crippen Calculated Property | |
| McVol | 219.890 | ml/mol | McGowan Calculated Property |
| Pc | 1980.59 | kPa | Joback Calculated Property |
| Inp | 1950.00 | NIST | |
| Tboil | 751.25 | K | Joback Calculated Property |
| Tc | 964.89 | K | Joback Calculated Property |
| Tfus | 462.54 | K | Joback Calculated Property |
| Vc | 0.826 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [604.10; 676.89] | J/mol×K | [751.25; 964.89] | 
|
| Cp,gas | 604.10 | J/mol×K | 751.25 | Joback Calculated Property |
| Cp,gas | 618.85 | J/mol×K | 786.86 | Joback Calculated Property |
| Cp,gas | 632.59 | J/mol×K | 822.46 | Joback Calculated Property |
| Cp,gas | 645.29 | J/mol×K | 858.07 | Joback Calculated Property |
| Cp,gas | 656.92 | J/mol×K | 893.68 | Joback Calculated Property |
| Cp,gas | 667.46 | J/mol×K | 929.28 | Joback Calculated Property |
| Cp,gas | 676.89 | J/mol×K | 964.89 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzeneacetic acid, 2,5-dimethoxy-4-propylthio, methyl ester.
Sources
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