- InChI
- InChI=1S/C7H13ClO/c1-3-6(2)4-7(9)5-8/h6H,3-5H2,1-2H3
- InChI Key
- ZDTXTFYNBLDNOW-UHFFFAOYSA-N
- Formula
- C7H13ClO
- SMILES
- CCC(C)CC(=O)CCl
- Molecular Weight1
- 148.63
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- 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 |
|---|---|---|---|
| ΔfusH° | 16.16 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 47.67 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.58 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.230 | Crippen Calculated Property | |
| McVol | 123.300 | ml/mol | McGowan Calculated Property |
| Inp | [1031.00; 1031.00] |
|
|
| Inp | 1031.00 | NIST | |
| Inp | 1031.00 | NIST | |
| Tboil | 450.76 | K | Relay (1.0) Calculated Property |
| Tfus | 259.26 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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 | [167.99; 378.29] | 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 | 1.50930e+01 | |||
| Coefficient B | 6.53540e-01 | |||
| Coefficient C | -3.61900e-04 | |||
| Coefficient D | 7.15600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 167.99 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 204.17 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 236.62 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 265.57 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 291.23 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 313.85 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 333.63 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 350.82 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 365.63 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 378.29 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0060348; 0.0003279] | Pa×s | [233.50; 446.72] |
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 | -1.12125e+01 | |||
| Coefficient B | 1.42489e+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. | 233.50 | |||
| Temperature range, max. | 446.72 | |||
| η | 0.0060348 | Pa×s | 233.50 | Calculated Property |
| η | 0.0034399 | Pa×s | 257.19 | Calculated Property |
| η | 0.0021558 | Pa×s | 280.88 | Calculated Property |
| η | 0.0014529 | Pa×s | 304.57 | Calculated Property |
| η | 0.0010366 | Pa×s | 328.26 | Calculated Property |
| η | 0.0007740 | Pa×s | 351.95 | Calculated Property |
| η | 0.0005996 | Pa×s | 375.64 | Calculated Property |
| η | 0.0004787 | Pa×s | 399.33 | Calculated Property |
| η | 0.0003920 | Pa×s | 423.03 | Calculated Property |
| η | 0.0003279 | Pa×s | 446.72 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Hexanone, 1-chloro-4-methyl.
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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