- InChI
- InChI=1S/C18H21Cl3O4/c1-2-3-4-5-6-7-10-24-16(22)8-9-17(23)25-15-12-13(19)11-14(20)18(15)21/h8-9,11-12H,2-7,10H2,1H3/b9-8+
- InChI Key
- JJPOXJAPPIWZEW-CMDGGOBGSA-N
- Formula
- C18H21Cl3O4
- SMILES
-
CCCCCCCCOC(=O)C=CC(=O)Oc1cc(Cl
)cc(Cl)c1Cl - Molecular Weight1
- 407.72
- 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 | -765.00 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 56.78 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 110.59 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 6.012 | Crippen Calculated Property | |
| McVol | 288.020 | ml/mol | McGowan Calculated Property |
| Inp | [2743.00; 2743.00] |
|
|
| Inp | 2743.00 | NIST | |
| Inp | 2743.00 | NIST | |
| Tboil | 636.89 | K | Relay (1.0) Calculated Property |
| Tfus | 313.31 | 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 | [797.27; 851.67] | J/mol×K | [885.95; 1100.66] |
|
| Cp,gas | 797.27 | J/mol×K | 885.95 | Joback Calculated Property |
| Cp,gas | 808.96 | J/mol×K | 921.74 | Joback Calculated Property |
| Cp,gas | 819.56 | J/mol×K | 957.52 | Joback Calculated Property |
| Cp,gas | 829.10 | J/mol×K | 993.31 | Joback Calculated Property |
| Cp,gas | 837.61 | J/mol×K | 1029.09 | Joback Calculated Property |
| Cp,gas | 845.12 | J/mol×K | 1064.88 | Joback Calculated Property |
| Cp,gas | 851.67 | J/mol×K | 1100.66 | Joback Calculated Property |
| η | [0.0000318; 0.0003636] | Pa×s | [525.94; 885.95] |
|
| η | 0.0003636 | Pa×s | 525.94 | Joback Calculated Property |
| η | 0.0001967 | Pa×s | 585.94 | Joback Calculated Property |
| η | 0.0001193 | Pa×s | 645.94 | Joback Calculated Property |
| η | 0.0000788 | Pa×s | 705.95 | Joback Calculated Property |
| η | 0.0000555 | Pa×s | 765.95 | Joback Calculated Property |
| η | 0.0000412 | Pa×s | 825.95 | Joback Calculated Property |
| η | 0.0000318 | Pa×s | 885.95 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, octyl 2,3,5-trichlorophenyl 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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