- InChI
- InChI=1S/C12H15ClO/c1-9(2)11(8-13)12(14)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
- InChI Key
- FTOAGWYRBJEFJG-UHFFFAOYSA-N
- Formula
- C12H15ClO
- SMILES
- CC(C)C(CCl)C(=O)c1ccccc1
- Molecular Weight1
- 210.70
- 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 | 0.4708 | Relay (1.0) Calculated Property | |
| ΔfG° | 16.84 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -208.71 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.63 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.06 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.34 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.69 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.380 | Crippen Calculated Property | |
| McVol | 169.990 | ml/mol | McGowan Calculated Property |
| Pc | 2507.52 | kPa | Joback Calculated Property |
| Inp | [1549.00; 1549.00] |
|
|
| Inp | 1549.00 | NIST | |
| Inp | 1549.00 | NIST | |
| Tboil | 535.74 | K | Relay (1.0) Calculated Property |
| Tc | 776.97 | K | Relay (1.0) Calculated Property |
| Tfus | 308.83 | K | Relay (1.0) Calculated Property |
| Vc | 0.579 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [216.49; 518.26] | 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 | -2.50390e+01 | |||
| Coefficient B | 1.05554e+00 | |||
| Coefficient C | -6.68300e-04 | |||
| Coefficient D | 1.56060e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 216.49 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 271.65 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 320.26 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 362.79 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 399.76 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 431.64 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 458.94 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 482.15 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 501.76 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 518.26 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0047588; 0.0002206] | Pa×s | [301.27; 568.89] |
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 | -1.18765e+01 | |||
| Coefficient B | 1.96693e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 301.27 | |||
| Temperature range, max. | 568.89 | |||
| η | 0.0047588 | Pa×s | 301.27 | Calculated Property |
| η | 0.0026472 | Pa×s | 331.01 | Calculated Property |
| η | 0.0016220 | Pa×s | 360.74 | Calculated Property |
| η | 0.0010709 | Pa×s | 390.48 | Calculated Property |
| η | 0.0007498 | Pa×s | 420.21 | Calculated Property |
| η | 0.0005503 | Pa×s | 449.95 | Calculated Property |
| η | 0.0004197 | Pa×s | 479.68 | Calculated Property |
| η | 0.0003303 | Pa×s | 509.42 | Calculated Property |
| η | 0.0002670 | Pa×s | 539.15 | Calculated Property |
| η | 0.0002206 | Pa×s | 568.89 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Methyl-1-phenyl-2-(chloromethyl)-1-butanone.
Sources
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