- InChI
- InChI=1S/C9H10O3S/c1-12-9(11)7-5-6(13-2)3-4-8(7)10/h3-5,10H,1-2H3
- InChI Key
- IBKJRMIYOXLDIF-UHFFFAOYSA-N
- Formula
- C9H10O3S
- SMILES
- COC(=O)c1cc(SC)ccc1O
- Molecular Weight1
- 198.24
- 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 | 0.6307 | Relay (... Calculated Property | |
| ΔfG° | -227.74 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -453.01 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 25.42 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 76.56 | kJ/mol | Relay (... Calculated Property |
| IE | 7.82 | eV | Relay (... Calculated Property |
| log10WS | -2.93 | Relay (... Calculated Property | |
| logPoct/wat | 1.901 | Crippen Calculated Property | |
| McVol | 143.570 | ml/mol | McGowan Calculated Property |
| Pc | 4140.93 | kPa | Joback Calculated Property |
| Inp | [1613.00; 1613.00] |
|
|
| Inp | 1613.00 | NIST | |
| Inp | 1613.00 | NIST | |
| Tboil | 569.17 | K | Relay (... Calculated Property |
| Tc | 789.71 | K | Relay (... Calculated Property |
| Tfus | 322.12 | K | Relay (... Calculated Property |
| Vc | 0.491 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [347.78; 403.09] | J/mol×K | [662.67; 908.85] |
|
| Cp,gas | 347.78 | J/mol×K | 662.67 | Joback Calculated Property |
| Cp,gas | 358.70 | J/mol×K | 703.70 | Joback Calculated Property |
| Cp,gas | 368.86 | J/mol×K | 744.73 | Joback Calculated Property |
| Cp,gas | 378.32 | J/mol×K | 785.76 | Joback Calculated Property |
| Cp,gas | 387.14 | J/mol×K | 826.79 | Joback Calculated Property |
| Cp,gas | 395.38 | J/mol×K | 867.82 | Joback Calculated Property |
| Cp,gas | 403.09 | J/mol×K | 908.85 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-(Methylthio)salicylic acid, methyl ester.
Sources
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