- InChI
- InChI=1S/C18H22O4/c1-15(2)12-14-22-18(20)11-10-17(19)21-13-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-12H,6,9,13-14H2,1-2H3/b11-10+
- InChI Key
- UTNFDMGXEPZAMD-ZHACJKMWSA-N
- Formula
- C18H22O4
- SMILES
-
CC(C)=CCOC(=O)/C=C/C(=O)OCCCc1
ccccc1 - Molecular Weight1
- 302.37
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 44.25 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 105.62 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.87 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.228 | Crippen Calculated Property | |
| McVol | 247.000 | ml/mol | McGowan Calculated Property |
| Inp | [2308.00; 2308.00] |
|
|
| Inp | 2308.00 | NIST | |
| Inp | 2308.00 | NIST | |
| Tboil | 634.51 | K | Relay (1.0) Calculated Property |
| Tfus | 311.62 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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 | [700.10; 776.30] | J/mol×K | [762.76; 970.99] |
|
| Cp,gas | 700.10 | J/mol×K | 762.76 | Joback Calculated Property |
| Cp,gas | 715.41 | J/mol×K | 797.47 | Joback Calculated Property |
| Cp,gas | 729.61 | J/mol×K | 832.17 | Joback Calculated Property |
| Cp,gas | 742.74 | J/mol×K | 866.88 | Joback Calculated Property |
| Cp,gas | 754.86 | J/mol×K | 901.58 | Joback Calculated Property |
| Cp,gas | 766.03 | J/mol×K | 936.29 | Joback Calculated Property |
| Cp,gas | 776.30 | J/mol×K | 970.99 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, 3-phenylpropyl 3-methylbut-2-en-1-yl 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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