- InChI
- InChI=1S/C13H12O2S/c1-2-3-7-10-15-13(14)11-16-12-8-5-4-6-9-12/h1,3-9H,10-11H2
- InChI Key
- ILXWVEBJXABYAM-UHFFFAOYSA-N
- Formula
- C13H12O2S
- SMILES
- C#CC=CCOC(=O)CSc1ccccc1
- Molecular Weight1
- 232.30
- 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 | 0.4268 | Relay (1.0) Calculated Property | |
| ΔfG° | 273.48 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 3.24 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 33.56 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 84.75 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.42 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.76 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.511 | Crippen Calculated Property | |
| McVol | 181.160 | ml/mol | McGowan Calculated Property |
| Pc | 2853.57 | kPa | Joback Calculated Property |
| Inp | [1783.00; 1783.00] |
|
|
| Inp | 1783.00 | NIST | |
| Inp | 1783.00 | NIST | |
| Tboil | 591.73 | K | Relay (1.0) Calculated Property |
| Tc | 805.45 | K | Relay (1.0) Calculated Property |
| Tfus | 341.05 | K | Relay (1.0) Calculated Property |
| Vc | 0.593 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [432.31; 499.54] | J/mol×K | [662.87; 906.27] |
|
| Cp,gas | 432.31 | J/mol×K | 662.87 | Joback Calculated Property |
| Cp,gas | 445.97 | J/mol×K | 703.44 | Joback Calculated Property |
| Cp,gas | 458.57 | J/mol×K | 744.00 | Joback Calculated Property |
| Cp,gas | 470.17 | J/mol×K | 784.57 | Joback Calculated Property |
| Cp,gas | 480.83 | J/mol×K | 825.14 | Joback Calculated Property |
| Cp,gas | 490.60 | J/mol×K | 865.70 | Joback Calculated Property |
| Cp,gas | 499.54 | J/mol×K | 906.27 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (Phenylthio)acetic acid, pent-2-en-4-ynyl ester.
Sources
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