- InChI
- InChI=1S/C15H16Cl2O4/c1-10(2)8-9-20-13(18)6-7-14(19)21-12-5-3-4-11(16)15(12)17/h3-7,10H,8-9H2,1-2H3/b7-6+
- InChI Key
- DSAPGXLJRAVLHZ-VOTSOKGWSA-N
- Formula
- C15H16Cl2O4
- SMILES
-
CC(C)CCOC(=O)C=CC(=O)Oc1cccc(C
l)c1Cl - Molecular Weight1
- 331.19
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -696.64 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 41.68 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 95.89 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 4.044 | Crippen Calculated Property | |
| McVol | 233.510 | ml/mol | McGowan Calculated Property |
| Inp | [2266.00; 2266.00] |
|
|
| Inp | 2266.00 | NIST | |
| Inp | 2266.00 | NIST | |
| Tboil | 606.70 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, 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 | [316.70; 671.30] | 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 | 4.46820e+01 | |||
| Coefficient B | 1.16084e+00 | |||
| Coefficient C | -6.27920e-04 | |||
| Coefficient D | 9.37000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 316.70 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 380.92 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 438.25 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 488.97 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 533.39 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 571.80 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 604.50 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 631.79 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 653.96 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 671.30 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0008725; 0.0000792] | Pa×s | [434.69; 694.26] |
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 | -1.34623e+01 | |||
| Coefficient B | 2.78988e+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. | 434.69 | |||
| Temperature range, max. | 694.26 | |||
| η | 0.0008725 | Pa×s | 434.69 | Calculated Property |
| η | 0.0005852 | Pa×s | 463.53 | Calculated Property |
| η | 0.0004113 | Pa×s | 492.37 | Calculated Property |
| η | 0.0003006 | Pa×s | 521.21 | Calculated Property |
| η | 0.0002271 | Pa×s | 550.06 | Calculated Property |
| η | 0.0001764 | Pa×s | 578.90 | Calculated Property |
| η | 0.0001403 | Pa×s | 607.74 | Calculated Property |
| η | 0.0001140 | Pa×s | 636.58 | Calculated Property |
| η | 0.0000942 | Pa×s | 665.42 | Calculated Property |
| η | 0.0000792 | Pa×s | 694.26 | Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, 3-methylbutyl 2,3-dichlorophenyl 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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