- InChI
- InChI=1S/C13H12O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h1,3-9H,10-11H2/b7-3+
- InChI Key
- GHMVFRGXYGUKSY-XVNBXDOJSA-N
- Formula
- C13H12O2
- SMILES
- C#CC=CCOC(=O)Cc1ccccc1
- Molecular Weight1
- 200.23
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 240.36 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 89.20 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 29.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.78 | kJ/mol | Joback Calculated Property |
| log10WS | -2.88 | Crippen Calculated Property | |
| logPoct/wat | 1.962 | Crippen Calculated Property | |
| McVol | 164.810 | ml/mol | McGowan Calculated Property |
| Pc | 2802.44 | kPa | Joback Calculated Property |
| Inp | [1586.40; 1586.40] |
|
|
| Inp | 1586.40 | NIST | |
| Inp | 1586.40 | NIST | |
| Tboil | 594.09 | K | Joback Calculated Property |
| Tc | 820.19 | K | Joback Calculated Property |
| Tfus | 376.74 | K | Joback Calculated Property |
| Vc | 0.622 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [381.89; 452.77] | J/mol×K | [594.09; 820.19] |
|
| Cp,gas | 381.89 | J/mol×K | 594.09 | Joback Calculated Property |
| Cp,gas | 395.94 | J/mol×K | 631.77 | Joback Calculated Property |
| Cp,gas | 409.02 | J/mol×K | 669.46 | Joback Calculated Property |
| Cp,gas | 421.19 | J/mol×K | 707.14 | Joback Calculated Property |
| Cp,gas | 432.50 | J/mol×K | 744.83 | Joback Calculated Property |
| Cp,gas | 443.01 | J/mol×K | 782.51 | Joback Calculated Property |
| Cp,gas | 452.77 | J/mol×K | 820.19 | Joback Calculated Property |
Similar Compounds
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Sources
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