- InChI
- InChI=1S/C13H9Cl5O4/c1-2-5-21-6(19)3-4-7(20)22-13-11(17)9(15)8(14)10(16)12(13)18/h3-4H,2,5H2,1H3/b4-3+
- InChI Key
- SZMBLVSWIKXQFX-ONEGZZNKSA-N
- Formula
- C13H9Cl5O4
- SMILES
-
CCCOC(=O)C=CC(=O)Oc1c(Cl)c(Cl)
c(Cl)c(Cl)c1Cl - Molecular Weight1
- 406.47
- 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).
- 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 | -665.50 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 51.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 104.05 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 5.368 | Crippen Calculated Property | |
| McVol | 242.050 | ml/mol | McGowan Calculated Property |
| Inp | 2589.00 | NIST | |
| Tboil | 629.82 | K | Relay (1.0) Calculated Property |
| Tfus | 390.33 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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 | [559.20; 591.65] | J/mol×K | [856.37; 1087.03] | 
|
| Cp,gas | 559.20 | J/mol×K | 856.37 | Joback Calculated Property |
| Cp,gas | 566.91 | J/mol×K | 894.81 | Joback Calculated Property |
| Cp,gas | 573.69 | J/mol×K | 933.26 | Joback Calculated Property |
| Cp,gas | 579.55 | J/mol×K | 971.70 | Joback Calculated Property |
| Cp,gas | 584.49 | J/mol×K | 1010.15 | Joback Calculated Property |
| Cp,gas | 588.52 | J/mol×K | 1048.59 | Joback Calculated Property |
| Cp,gas | 591.65 | J/mol×K | 1087.03 | Joback Calculated Property |
| η | [0.0000496; 0.0003184] | Pa×s | [554.47; 856.37] |
|
| η | 0.0003184 | Pa×s | 554.47 | Joback Calculated Property |
| η | 0.0002053 | Pa×s | 604.79 | Joback Calculated Property |
| η | 0.0001416 | Pa×s | 655.10 | Joback Calculated Property |
| η | 0.0001030 | Pa×s | 705.42 | Joback Calculated Property |
| η | 0.0000782 | Pa×s | 755.74 | Joback Calculated Property |
| η | 0.0000614 | Pa×s | 806.05 | Joback Calculated Property |
| η | 0.0000496 | Pa×s | 856.37 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, pentachlorophenyl propyl 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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