- InChI
- InChI=1S/C16H17Cl3O4/c1-2-3-4-5-8-22-14(20)6-7-15(21)23-13-10-11(17)9-12(18)16(13)19/h6-7,9-10H,2-5,8H2,1H3/b7-6+
- InChI Key
- KTRYCANXHJSDCB-VOTSOKGWSA-N
- Formula
- C16H17Cl3O4
- SMILES
-
CCCCCCOC(=O)C=CC(=O)Oc1cc(Cl)c
c(Cl)c1Cl - Molecular Weight1
- 379.66
- 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 | -723.76 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 51.60 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 103.92 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 5.232 | Crippen Calculated Property | |
| McVol | 259.840 | ml/mol | McGowan Calculated Property |
| Inp | [2532.00; 2532.00] |
|
|
| Inp | 2532.00 | NIST | |
| Inp | 2532.00 | NIST | |
| Tboil | 622.13 | K | Relay (1.0) Calculated Property |
| Tfus | 309.75 | 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 | [354.18; 727.58] | 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 | 7.26450e+01 | |||
| Coefficient B | 1.19722e+00 | |||
| Coefficient C | -6.32480e-04 | |||
| Coefficient D | 9.02000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 354.18 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 421.03 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 480.87 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 533.99 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 580.68 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 621.22 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 655.89 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 684.99 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 708.79 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 727.59 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0004536; 0.0000691] | Pa×s | [503.40; 739.55] |
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 | -1.35907e+01 | |||
| Coefficient B | 2.96628e+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. | 503.40 | |||
| Temperature range, max. | 739.55 | |||
| η | 0.0004536 | Pa×s | 503.40 | Calculated Property |
| η | 0.0003388 | Pa×s | 529.64 | Calculated Property |
| η | 0.0002601 | Pa×s | 555.88 | Calculated Property |
| η | 0.0002045 | Pa×s | 582.12 | Calculated Property |
| η | 0.0001641 | Pa×s | 608.36 | Calculated Property |
| η | 0.0001342 | Pa×s | 634.60 | Calculated Property |
| η | 0.0001114 | Pa×s | 660.83 | Calculated Property |
| η | 0.0000939 | Pa×s | 687.07 | Calculated Property |
| η | 0.0000801 | Pa×s | 713.31 | Calculated Property |
| η | 0.0000691 | Pa×s | 739.55 | Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, hexyl 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
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