- InChI
- InChI=1S/C14H19NO4S/c1-18-12-7-5-4-6-10(12)13(16)15-11(8-9-20-3)14(17)19-2/h4-7,11H,8-9H2,1-3H3,(H,15,16)
- InChI Key
- GSGPBKJKNPKGMM-UHFFFAOYSA-N
- Formula
- C14H19NO4S
- SMILES
- COC(=O)C(CCSC)NC(=O)c1ccccc1OC
- Molecular Weight1
- 297.37
- 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 | 0.7390 | Relay (1.0) Calculated Property | |
| ΔfG° | -177.99 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -611.80 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 36.95 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 97.35 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.19 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.59 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.720 | Crippen Calculated Property | |
| McVol | 225.570 | ml/mol | McGowan Calculated Property |
| Pc | 2233.41 | kPa | Joback Calculated Property |
| Inp | 2313.00 | NIST | |
| Tboil | 634.44 | K | Relay (1.0) Calculated Property |
| Tc | 869.60 | K | Relay (1.0) Calculated Property |
| Tfus | 377.64 | K | Relay (1.0) Calculated Property |
| Vc | 0.770 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [647.85; 707.93] | J/mol×K | [822.47; 1045.51] | 
|
| Cp,gas | 647.85 | J/mol×K | 822.47 | Joback Calculated Property |
| Cp,gas | 660.80 | J/mol×K | 859.64 | Joback Calculated Property |
| Cp,gas | 672.57 | J/mol×K | 896.82 | Joback Calculated Property |
| Cp,gas | 683.16 | J/mol×K | 933.99 | Joback Calculated Property |
| Cp,gas | 692.59 | J/mol×K | 971.16 | Joback Calculated Property |
| Cp,gas | 700.84 | J/mol×K | 1008.34 | Joback Calculated Property |
| Cp,gas | 707.93 | J/mol×K | 1045.51 | Joback Calculated Property |
Similar Compounds
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Sources
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