- InChI
- InChI=1S/C19H23Cl3O4/c1-2-3-4-5-6-7-8-11-25-17(23)9-10-18(24)26-19-15(21)12-14(20)13-16(19)22/h9-10,12-13H,2-8,11H2,1H3/b10-9+
- InChI Key
- IKTKSBWABKVBNL-MDZDMXLPSA-N
- Formula
- C19H23Cl3O4
- SMILES
-
CCCCCCCCCOC(=O)/C=C/C(=O)Oc1c(
Cl)cc(Cl)cc1Cl - Molecular Weight1
- 421.75
- 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 | -772.92 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 59.37 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 119.00 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 6.402 | Crippen Calculated Property | |
| McVol | 302.110 | ml/mol | McGowan Calculated Property |
| Inp | [2797.00; 2797.00] |
|
|
| Inp | 2797.00 | NIST | |
| Inp | 2797.00 | NIST | |
| Tboil | 627.81 | K | Relay (1.0) Calculated Property |
| Tfus | 330.49 | 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [417.82; 882.36] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 6.99180e+01 | |||
| Coefficient B | 1.48222e+00 | |||
| Coefficient C | -7.95680e-04 | |||
| Coefficient D | 1.25900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 417.82 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 500.28 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 574.10 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 639.68 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 697.41 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 747.70 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 790.94 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 827.53 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 857.87 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 882.36 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0003239; 0.0000476] | Pa×s | [537.21; 786.68] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.40826e+01 | |||
| Coefficient B | 3.24876e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 537.21 | |||
| Temperature range, max. | 786.68 | |||
| η | 0.0003239 | Pa×s | 537.21 | Calculated Property |
| η | 0.0002407 | Pa×s | 564.93 | Calculated Property |
| η | 0.0001840 | Pa×s | 592.65 | Calculated Property |
| η | 0.0001440 | Pa×s | 620.37 | Calculated Property |
| η | 0.0001151 | Pa×s | 648.09 | Calculated Property |
| η | 0.0000937 | Pa×s | 675.81 | Calculated Property |
| η | 0.0000775 | Pa×s | 703.53 | Calculated Property |
| η | 0.0000651 | Pa×s | 731.24 | Calculated Property |
| η | 0.0000553 | Pa×s | 758.96 | Calculated Property |
| η | 0.0000476 | Pa×s | 786.68 | Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, nonyl 2,4,6-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
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