- InChI
- InChI=1S/C13H16ClNO3S/c1-18-13(17)11(7-8-19-2)15-12(16)9-5-3-4-6-10(9)14/h3-6,11H,7-8H2,1-2H3,(H,15,16)
- InChI Key
- VTGMWNUUHTXXLY-UHFFFAOYSA-N
- Formula
- C13H16ClNO3S
- SMILES
- COC(=O)C(CCSC)NC(=O)c1ccccc1Cl
- Molecular Weight1
- 301.79
- 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° | -93.34 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -369.65 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 37.37 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.62 | kJ/mol | Joback Calculated Property |
| log10WS | -3.45 | Crippen Calculated Property | |
| logPoct/wat | 2.365 | Crippen Calculated Property | |
| McVol | 217.850 | ml/mol | McGowan Calculated Property |
| Pc | 2402.92 | kPa | Joback Calculated Property |
| Inp | [2261.00; 2261.00] |
|
|
| Inp | 2261.00 | NIST | |
| Inp | 2261.00 | NIST | |
| Tboil | 814.60 | K | Joback Calculated Property |
| Tc | 1045.47 | K | Joback Calculated Property |
| Tfus | 499.28 | K | Joback Calculated Property |
| Vc | 0.818 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [589.83; 645.21] | J/mol×K | [814.60; 1045.47] |
|
| Cp,gas | 589.83 | J/mol×K | 814.60 | Joback Calculated Property |
| Cp,gas | 601.74 | J/mol×K | 853.08 | Joback Calculated Property |
| Cp,gas | 612.54 | J/mol×K | 891.56 | Joback Calculated Property |
| Cp,gas | 622.27 | J/mol×K | 930.04 | Joback Calculated Property |
| Cp,gas | 630.95 | J/mol×K | 968.51 | Joback Calculated Property |
| Cp,gas | 638.58 | J/mol×K | 1006.99 | Joback Calculated Property |
| Cp,gas | 645.21 | J/mol×K | 1045.47 | Joback Calculated Property |
Similar Compounds
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Sources
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