- InChI
- InChI=1S/C9H14Cl4O2/c1-2-3-4-5-7(10)6-15-8(14)9(11,12)13/h7H,2-6H2,1H3
- InChI Key
- CYEPFKDESAVFCD-UHFFFAOYSA-N
- Formula
- C9H14Cl4O2
- SMILES
- CCCCCC(Cl)COC(=O)C(Cl)(Cl)Cl
- Molecular Weight1
- 296.02
- Other Names
-
- 1-Heptanol, 2-chloro, trichloroacetate
- 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.
- I : 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 | -579.67 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 29.29 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.37 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 4.088 | Crippen Calculated Property | |
| McVol | 194.070 | ml/mol | McGowan Calculated Property |
| Inp | [1575.00; 1600.00] |
|
|
| Inp | 1575.00 | NIST | |
| Inp | 1583.00 | NIST | |
| Inp | 1592.00 | NIST | |
| Inp | 1600.00 | NIST | |
| I | [2085.00; 2108.00] |
|
|
| I | 2085.00 | NIST | |
| I | 2095.00 | NIST | |
| I | 2108.00 | NIST | |
| I | 2085.00 | NIST | |
| Tboil | 539.62 | 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 | [264.59; 526.85] | 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 | 4.55250e+01 | |||
| Coefficient B | 9.62920e-01 | |||
| Coefficient C | -6.27800e-04 | |||
| Coefficient D | 1.46200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 264.59 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 314.08 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 357.41 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 395.03 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 427.41 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 455.01 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 478.29 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 497.72 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 513.75 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 526.85 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0037687; 0.0001939] | Pa×s | [340.62; 570.02] |
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 | -1.29536e+01 | |||
| Coefficient B | 2.51124e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 340.62 | |||
| Temperature range, max. | 570.02 | |||
| η | 0.0037687 | Pa×s | 340.62 | Calculated Property |
| η | 0.0022557 | Pa×s | 366.11 | Calculated Property |
| η | 0.0014434 | Pa×s | 391.60 | Calculated Property |
| η | 0.0009754 | Pa×s | 417.09 | Calculated Property |
| η | 0.0006896 | Pa×s | 442.57 | Calculated Property |
| η | 0.0005063 | Pa×s | 468.06 | Calculated Property |
| η | 0.0003838 | Pa×s | 493.55 | Calculated Property |
| η | 0.0002989 | Pa×s | 519.04 | Calculated Property |
| η | 0.0002383 | Pa×s | 544.53 | Calculated Property |
| η | 0.0001939 | Pa×s | 570.02 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-chloroheptyl trichloroacetate.
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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