- InChI
- InChI=1S/C9H15Cl3O2/c1-2-3-4-5-7(10)6-14-9(13)8(11)12/h7-8H,2-6H2,1H3
- InChI Key
- TUIURHBFCSRJCI-UHFFFAOYSA-N
- Formula
- C9H15Cl3O2
- SMILES
- CCCCCC(Cl)COC(=O)C(Cl)Cl
- Molecular Weight1
- 261.58
- Other Names
-
- 1-Heptanol, 2-chloro, dichloroacetate
- 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 | -594.51 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.98 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.01 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.521 | Crippen Calculated Property | |
| McVol | 181.830 | ml/mol | McGowan Calculated Property |
| Inp | [1505.00; 1521.00] |
|
|
| Inp | 1505.00 | NIST | |
| Inp | 1513.00 | NIST | |
| Inp | 1517.00 | NIST | |
| Inp | 1521.00 | NIST | |
| I | [2130.00; 2144.00] |
|
|
| I | 2130.00 | NIST | |
| I | 2139.00 | NIST | |
| I | 2144.00 | NIST | |
| I | 2130.00 | NIST | |
| Tboil | 530.19 | 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 | [252.33; 517.64] | 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 | 5.54250e+01 | |||
| Coefficient B | 8.36220e-01 | |||
| Coefficient C | -4.38800e-04 | |||
| Coefficient D | 6.48000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 252.33 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 299.21 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 341.26 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 378.69 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 411.70 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 440.50 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 465.29 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 486.27 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 503.66 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 517.64 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0061209; 0.0002226] | Pa×s | [293.28; 537.94] |
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 | -1.23833e+01 | |||
| Coefficient B | 2.13720e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 293.28 | |||
| Temperature range, max. | 537.94 | |||
| η | 0.0061209 | Pa×s | 293.28 | Calculated Property |
| η | 0.0032988 | Pa×s | 320.46 | Calculated Property |
| η | 0.0019583 | Pa×s | 347.65 | Calculated Property |
| η | 0.0012539 | Pa×s | 374.83 | Calculated Property |
| η | 0.0008527 | Pa×s | 402.02 | Calculated Property |
| η | 0.0006089 | Pa×s | 429.20 | Calculated Property |
| η | 0.0004527 | Pa×s | 456.38 | Calculated Property |
| η | 0.0003479 | Pa×s | 483.57 | Calculated Property |
| η | 0.0002750 | Pa×s | 510.75 | Calculated Property |
| η | 0.0002226 | Pa×s | 537.94 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-chloroheptyl dichloroacetate.
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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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