- InChI
- InChI=1S/C15H13ClO2S/c1-19-14-7-5-12(6-8-14)15(17)18-10-11-3-2-4-13(16)9-11/h2-9H,10H2,1H3
- InChI Key
- SVXKXQHRVSGYOJ-UHFFFAOYSA-N
- Formula
- C15H13ClO2S
- SMILES
-
CSc1ccc(C(=O)OCc2cccc(Cl)c2)cc
1 - Molecular Weight1
- 292.78
- 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 | 0.6294 | Relay (1.0) Calculated Property | |
| ΔfG° | 68.25 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -201.30 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 33.02 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 101.26 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.36 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.25 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.419 | Crippen Calculated Property | |
| McVol | 210.720 | ml/mol | McGowan Calculated Property |
| Pc | 2500.00 | kPa | Joback Calculated Property |
| Inp | [2513.00; 2513.00] |
|
|
| Inp | 2513.00 | NIST | |
| Inp | 2513.00 | NIST | |
| Tboil | 640.94 | K | Relay (1.0) Calculated Property |
| Tc | 891.52 | K | Relay (1.0) Calculated Property |
| Tfus | 309.56 | K | Relay (1.0) Calculated Property |
| Vc | 0.740 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [539.93; 599.81] | J/mol×K | [788.42; 1044.88] |
|
| Cp,gas | 539.93 | J/mol×K | 788.42 | Joback Calculated Property |
| Cp,gas | 553.03 | J/mol×K | 831.16 | Joback Calculated Property |
| Cp,gas | 564.83 | J/mol×K | 873.91 | Joback Calculated Property |
| Cp,gas | 575.37 | J/mol×K | 916.65 | Joback Calculated Property |
| Cp,gas | 584.69 | J/mol×K | 959.39 | Joback Calculated Property |
| Cp,gas | 592.82 | J/mol×K | 1002.14 | Joback Calculated Property |
| Cp,gas | 599.81 | J/mol×K | 1044.88 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-(Methylthio)benzoic acid, 3-chlorobenzyl ester.
Sources
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