- InChI
- InChI=1S/C7H12Cl2O/c1-3-5(8)7(10)6(9)4-2/h5-6H,3-4H2,1-2H3/t5-,6+
- InChI Key
- PAHVFZSVIQBSNV-OLQVQODUSA-N
- Formula
- C7H12Cl2O
- SMILES
- CC[C@@H](Cl)C(=O)[C@@H](Cl)CC
- Molecular Weight1
- 183.08
- 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.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -362.06 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.83 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.99 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.590 | Crippen Calculated Property | |
| McVol | 135.540 | ml/mol | McGowan Calculated Property |
| Inp | [1072.00; 1072.00] |
|
|
| Inp | 1072.00 | NIST | |
| Inp | 1072.00 | NIST | |
| Tboil | 469.26 | K | Relay (1.0) Calculated Property |
| Tfus | 277.95 | 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 | [181.08; 387.10] | 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 | 2.63020e+01 | |||
| Coefficient B | 6.66240e-01 | |||
| Coefficient C | -3.85500e-04 | |||
| Coefficient D | 8.00600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 181.08 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 217.30 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 249.59 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 278.22 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 303.43 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 325.47 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 344.61 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 361.09 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 375.17 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 387.10 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0077940; 0.0003267] | Pa×s | [248.42; 479.81] |
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 | -1.14321e+01 | |||
| Coefficient B | 1.63403e+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. | 248.42 | |||
| Temperature range, max. | 479.81 | |||
| η | 0.0077940 | Pa×s | 248.42 | Calculated Property |
| η | 0.0042057 | Pa×s | 274.13 | Calculated Property |
| η | 0.0025227 | Pa×s | 299.84 | Calculated Property |
| η | 0.0016404 | Pa×s | 325.55 | Calculated Property |
| η | 0.0011361 | Pa×s | 351.26 | Calculated Property |
| η | 0.0008272 | Pa×s | 376.97 | Calculated Property |
| η | 0.0006272 | Pa×s | 402.68 | Calculated Property |
| η | 0.0004916 | Pa×s | 428.39 | Calculated Property |
| η | 0.0003962 | Pa×s | 454.10 | Calculated Property |
| η | 0.0003267 | Pa×s | 479.81 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Heptanone, 3,5-dichloro (RS, SR).
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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