- InChI
- InChI=1S/C17H22O6/c1-4-5-6-11-22-16(18)9-10-17(19)23-13-7-8-14(20-2)15(12-13)21-3/h7-10,12H,4-6,11H2,1-3H3/b10-9+
- InChI Key
- ZPJSIRPMCHFOFI-MDZDMXLPSA-N
- Formula
- C17H22O6
- SMILES
-
CCCCCOC(=O)C=CC(=O)Oc1ccc(OC)c
(OC)c1 - Molecular Weight1
- 322.35
- 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).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -934.05 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 44.36 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 98.50 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.26 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.899 | Crippen Calculated Property | |
| McVol | 248.950 | ml/mol | McGowan Calculated Property |
| Inp | [2475.00; 2475.00] |
|
|
| Inp | 2475.00 | NIST | |
| Inp | 2475.00 | NIST | |
| Tboil | 623.27 | K | Relay (1.0) Calculated Property |
| Tfus | 336.68 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [723.46; 792.56] | J/mol×K | [790.64; 992.29] |
|
| Cp,gas | 723.46 | J/mol×K | 790.64 | Joback Calculated Property |
| Cp,gas | 737.77 | J/mol×K | 824.25 | Joback Calculated Property |
| Cp,gas | 750.97 | J/mol×K | 857.86 | Joback Calculated Property |
| Cp,gas | 763.06 | J/mol×K | 891.46 | Joback Calculated Property |
| Cp,gas | 774.02 | J/mol×K | 925.07 | Joback Calculated Property |
| Cp,gas | 783.85 | J/mol×K | 958.68 | Joback Calculated Property |
| Cp,gas | 792.56 | J/mol×K | 992.29 | Joback Calculated Property |
| η | [0.0000322; 0.0004453] | Pa×s | [456.85; 790.64] |
|
| η | 0.0004453 | Pa×s | 456.85 | Joback Calculated Property |
| η | 0.0002267 | Pa×s | 512.48 | Joback Calculated Property |
| η | 0.0001317 | Pa×s | 568.11 | Joback Calculated Property |
| η | 0.0000843 | Pa×s | 623.74 | Joback Calculated Property |
| η | 0.0000580 | Pa×s | 679.38 | Joback Calculated Property |
| η | 0.0000423 | Pa×s | 735.01 | Joback Calculated Property |
| η | 0.0000322 | Pa×s | 790.64 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, 3,4-dimethoxyphenyl pentyl 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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