- InChI
- InChI=1S/C7H13ClO/c1-4-5(2)7(8)6(3)9/h5,7H,4H2,1-3H3
- InChI Key
- DVQTVIPKAAGOPF-UHFFFAOYSA-N
- Formula
- C7H13ClO
- SMILES
- CCC(C)C(Cl)C(C)=O
- Molecular Weight1
- 148.63
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.3752 | Relay (1.0) Calculated Property | |
| ΔfG° | -137.67 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -355.73 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.64 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 50.05 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.66 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.09 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.229 | Crippen Calculated Property | |
| McVol | 123.300 | ml/mol | McGowan Calculated Property |
| Pc | 2928.17 | kPa | Joback Calculated Property |
| Inp | [940.00; 940.00] |
|
|
| Inp | 940.00 | NIST | |
| Inp | 940.00 | NIST | |
| Tboil | 427.29 | K | Relay (1.0) Calculated Property |
| Tc | 645.97 | K | Relay (1.0) Calculated Property |
| Tfus | 274.47 | K | Relay (1.0) Calculated Property |
| Vc | 0.431 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [167.68; 378.83] | 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 | 1.34110e+01 | |||
| Coefficient B | 6.59460e-01 | |||
| Coefficient C | -3.65100e-04 | |||
| Coefficient D | 7.10600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 167.68 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 204.16 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 236.87 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 266.02 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 291.84 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 314.55 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 334.38 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 351.55 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 366.30 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 378.83 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0095406; 0.0003061] | Pa×s | [218.50; 449.41] |
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 | -1.13465e+01 | |||
| Coefficient B | 1.46271e+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. | 218.50 | |||
| Temperature range, max. | 449.41 | |||
| η | 0.0095406 | Pa×s | 218.50 | Calculated Property |
| η | 0.0047214 | Pa×s | 244.16 | Calculated Property |
| η | 0.0026710 | Pa×s | 269.81 | Calculated Property |
| η | 0.0016681 | Pa×s | 295.47 | Calculated Property |
| η | 0.0011232 | Pa×s | 321.12 | Calculated Property |
| η | 0.0008019 | Pa×s | 346.78 | Calculated Property |
| η | 0.0005997 | Pa×s | 372.44 | Calculated Property |
| η | 0.0004656 | Pa×s | 398.09 | Calculated Property |
| η | 0.0003727 | Pa×s | 423.75 | Calculated Property |
| η | 0.0003061 | Pa×s | 449.41 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Hexanone, 3-chloro-4-methyl.
Sources
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