- InChI
- InChI=1S/C10H16Cl4O2/c1-2-3-4-5-6-7-8(11)16-9(15)10(12,13)14/h8H,2-7H2,1H3
- InChI Key
- VLCBCOLHPTXRFH-UHFFFAOYSA-N
- Formula
- C10H16Cl4O2
- SMILES
- CCCCCCCC(Cl)OC(=O)C(Cl)(Cl)Cl
- Molecular Weight1
- 310.05
- Other Names
-
- 1-Octanol, 1-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).
- 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 | -631.10 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.88 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.83 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 4.825 | Crippen Calculated Property | |
| McVol | 208.160 | ml/mol | McGowan Calculated Property |
| Inp | [1624.00; 1645.00] |
|
|
| Inp | 1624.00 | NIST | |
| Inp | 1632.00 | NIST | |
| Inp | 1637.00 | NIST | |
| Inp | 1645.00 | NIST | |
| Inp | 1624.00 | NIST | |
| I | [2023.00; 2057.00] |
|
|
| I | 2023.00 | NIST | |
| I | 2042.00 | NIST | |
| I | 2057.00 | NIST | |
| I | 2023.00 | NIST | |
| Tboil | 540.44 | K | Relay (1.0) Calculated Property |
| Tfus | 265.99 | 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 | [285.80; 578.44] | 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 | 4.46160e+01 | |||
| Coefficient B | 1.05792e+00 | |||
| Coefficient C | -6.82200e-04 | |||
| Coefficient D | 1.58100e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 285.80 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 340.50 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 388.49 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 430.26 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 466.33 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 497.17 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 523.31 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 545.23 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 563.44 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 578.44 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0033384; 0.0001760] | Pa×s | [351.89; 584.00] |
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 | -1.31063e+01 | |||
| Coefficient B | 2.60540e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 351.89 | |||
| Temperature range, max. | 584.00 | |||
| η | 0.0033384 | Pa×s | 351.89 | Calculated Property |
| η | 0.0020136 | Pa×s | 377.68 | Calculated Property |
| η | 0.0012956 | Pa×s | 403.47 | Calculated Property |
| η | 0.0008790 | Pa×s | 429.26 | Calculated Property |
| η | 0.0006231 | Pa×s | 455.05 | Calculated Property |
| η | 0.0004584 | Pa×s | 480.84 | Calculated Property |
| η | 0.0003479 | Pa×s | 506.63 | Calculated Property |
| η | 0.0002712 | Pa×s | 532.42 | Calculated Property |
| η | 0.0002163 | Pa×s | 558.21 | Calculated Property |
| η | 0.0001760 | Pa×s | 584.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-chlorooctyl 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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