- InChI
- InChI=1S/C13H12O3/c1-3-4-5-10-16-13(14)11-6-8-12(15-2)9-7-11/h1,4-9H,10H2,2H3
- InChI Key
- FWBPOUCFYDTKMC-UHFFFAOYSA-N
- Formula
- C13H12O3
- SMILES
- C#CC=CCOC(=O)c1ccc(OC)cc1
- Molecular Weight1
- 216.23
- 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 | 0.5568 | Relay (1.0) Calculated Property | |
| ΔfG° | 125.73 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -134.42 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.23 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 86.03 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.42 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.81 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.041 | Crippen Calculated Property | |
| McVol | 170.680 | ml/mol | McGowan Calculated Property |
| Pc | 2709.85 | kPa | Joback Calculated Property |
| Inp | [1761.00; 1761.00] |
|
|
| Inp | 1761.00 | NIST | |
| Inp | 1761.00 | NIST | |
| Tboil | 579.00 | K | Relay (1.0) Calculated Property |
| Tc | 783.07 | K | Relay (1.0) Calculated Property |
| Tfus | 364.47 | K | Relay (1.0) Calculated Property |
| Vc | 0.584 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [405.39; 474.12] | J/mol×K | [621.49; 845.55] |
|
| Cp,gas | 405.39 | J/mol×K | 621.49 | Joback Calculated Property |
| Cp,gas | 418.89 | J/mol×K | 658.83 | Joback Calculated Property |
| Cp,gas | 431.53 | J/mol×K | 696.18 | Joback Calculated Property |
| Cp,gas | 443.34 | J/mol×K | 733.52 | Joback Calculated Property |
| Cp,gas | 454.36 | J/mol×K | 770.87 | Joback Calculated Property |
| Cp,gas | 464.61 | J/mol×K | 808.21 | Joback Calculated Property |
| Cp,gas | 474.12 | J/mol×K | 845.55 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to p-Anisic acid, pent-2-en-4-ynyl ester.
Sources
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