- InChI
- InChI=1S/C13H12Cl2O4/c1-2-5-18-12(16)3-4-13(17)19-11-7-9(14)6-10(15)8-11/h3-4,6-8H,2,5H2,1H3/b4-3+
- InChI Key
- GQDYWAPQBXUEDV-ONEGZZNKSA-N
- Formula
- C13H12Cl2O4
- SMILES
-
CCCOC(=O)C=CC(=O)Oc1cc(Cl)cc(C
l)c1 - Molecular Weight1
- 303.14
- 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.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -655.43 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 40.02 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 89.10 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.408 | Crippen Calculated Property | |
| McVol | 205.330 | ml/mol | McGowan Calculated Property |
| Inp | [2100.00; 2100.00] |
|
|
| Inp | 2100.00 | NIST | |
| Inp | 2100.00 | NIST | |
| Tboil | 587.87 | K | Relay (1.0) Calculated Property |
| Tfus | 318.95 | 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 | [274.59; 567.58] | 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 | 4.81820e+01 | |||
| Coefficient B | 9.64920e-01 | |||
| Coefficient C | -5.15920e-04 | |||
| Coefficient D | 7.04000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 274.59 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 328.09 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 375.84 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 418.06 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 454.96 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 486.78 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 513.72 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 536.02 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 553.90 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 567.58 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0008967; 0.0001052] | Pa×s | [427.15; 664.27] |
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 | -1.30188e+01 | |||
| Coefficient B | 2.56374e+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. | 427.15 | |||
| Temperature range, max. | 664.27 | |||
| η | 0.0008967 | Pa×s | 427.15 | Calculated Property |
| η | 0.0006327 | Pa×s | 453.50 | Calculated Property |
| η | 0.0004639 | Pa×s | 479.84 | Calculated Property |
| η | 0.0003512 | Pa×s | 506.19 | Calculated Property |
| η | 0.0002734 | Pa×s | 532.54 | Calculated Property |
| η | 0.0002179 | Pa×s | 558.88 | Calculated Property |
| η | 0.0001772 | Pa×s | 585.23 | Calculated Property |
| η | 0.0001468 | Pa×s | 611.57 | Calculated Property |
| η | 0.0001234 | Pa×s | 637.92 | Calculated Property |
| η | 0.0001052 | Pa×s | 664.27 | Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, 3,5-dichlorophenyl 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
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