- InChI
- InChI=1S/C13H20O4/c1-3-9-17-13(15)11-8-6-5-7-10(11)12(14)16-4-2/h3,10-11H,1,4-9H2,2H3
- InChI Key
- ZBIHKDSKBYSVLG-UHFFFAOYSA-N
- Formula
- C13H20O4
- SMILES
- C=CCOC(=O)C1CCCCC1C(=O)OCC
- Molecular Weight1
- 240.30
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -761.69 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.63 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 76.54 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.58 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.085 | Crippen Calculated Property | |
| McVol | 193.750 | ml/mol | McGowan Calculated Property |
| Inp | [1630.00; 1630.00] |
|
|
| Inp | 1630.00 | NIST | |
| Inp | 1630.00 | NIST | |
| Tboil | 555.70 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [540.16; 629.78] | J/mol×K | [660.98; 866.52] |
|
| Cp,gas | 540.16 | J/mol×K | 660.98 | Joback Calculated Property |
| Cp,gas | 557.68 | J/mol×K | 695.24 | Joback Calculated Property |
| Cp,gas | 574.16 | J/mol×K | 729.49 | Joback Calculated Property |
| Cp,gas | 589.61 | J/mol×K | 763.75 | Joback Calculated Property |
| Cp,gas | 604.03 | J/mol×K | 798.01 | Joback Calculated Property |
| Cp,gas | 617.42 | J/mol×K | 832.27 | Joback Calculated Property |
| Cp,gas | 629.78 | J/mol×K | 866.52 | Joback Calculated Property |
| η | [0.0001788; 0.0017854] | Pa×s | [381.97; 660.98] |
|
| η | 0.0017854 | Pa×s | 381.97 | Joback Calculated Property |
| η | 0.0009880 | Pa×s | 428.47 | Joback Calculated Property |
| η | 0.0006139 | Pa×s | 474.97 | Joback Calculated Property |
| η | 0.0004152 | Pa×s | 521.48 | Joback Calculated Property |
| η | 0.0002994 | Pa×s | 567.98 | Joback Calculated Property |
| η | 0.0002269 | Pa×s | 614.48 | Joback Calculated Property |
| η | 0.0001788 | Pa×s | 660.98 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1,2-Cyclohexanedicarboxylic acid, allyl ethyl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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