- InChI
- InChI=1S/C9H14Cl4O2/c10-6-4-2-1-3-5-7-15-8(14)9(11,12)13/h1-7H2
- InChI Key
- QKQBBAIFCVZRFD-UHFFFAOYSA-N
- Formula
- C9H14Cl4O2
- SMILES
- O=C(OCCCCCCCCl)C(Cl)(Cl)Cl
- Molecular Weight1
- 296.02
- Other Names
-
- 1-Heptanol, 7-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.
- Ip : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -571.48 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 32.81 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.78 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 4.089 | Crippen Calculated Property | |
| McVol | 194.070 | ml/mol | McGowan Calculated Property |
| Inp | [1714.00; 1745.00] |
|
|
| Inp | 1714.00 | NIST | |
| Inp | 1726.00 | NIST | |
| Inp | 1736.00 | NIST | |
| Inp | 1745.00 | NIST | |
| Ip | [2354.00; 2393.00] |
|
|
| Ip | 2354.00 | NIST | |
| Ip | 2375.00 | NIST | |
| Ip | 2393.00 | NIST | |
| Tboil | 542.34 | 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 | [264.90; 526.31] | 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 | 4.72070e+01 | |||
| Coefficient B | 9.57000e-01 | |||
| Coefficient C | -6.24600e-04 | |||
| Coefficient D | 1.46700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 264.90 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 314.09 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 357.17 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 394.58 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 426.81 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 454.31 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 477.54 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 496.98 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 513.08 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 526.31 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0028389; 0.0002114] | Pa×s | [355.62; 567.58] |
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 | -1.28196e+01 | |||
| Coefficient B | 2.47342e+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. | 355.62 | |||
| Temperature range, max. | 567.58 | |||
| η | 0.0028389 | Pa×s | 355.62 | Calculated Property |
| η | 0.0018430 | Pa×s | 379.17 | Calculated Property |
| η | 0.0012585 | Pa×s | 402.72 | Calculated Property |
| η | 0.0008964 | Pa×s | 426.27 | Calculated Property |
| η | 0.0006615 | Pa×s | 449.83 | Calculated Property |
| η | 0.0005032 | Pa×s | 473.38 | Calculated Property |
| η | 0.0003928 | Pa×s | 496.93 | Calculated Property |
| η | 0.0003136 | Pa×s | 520.48 | Calculated Property |
| η | 0.0002553 | Pa×s | 544.03 | Calculated Property |
| η | 0.0002114 | Pa×s | 567.58 | Calculated Property |
Similar Compounds
Find more compounds similar to 7-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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