- InChI
- InChI=1S/C8H6Cl2O/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,8H
- InChI Key
- CERJZAHSUZVMCH-UHFFFAOYSA-N
- Formula
- C8H6Cl2O
- SMILES
- O=C(c1ccccc1)C(Cl)Cl
- Molecular Weight1
- 189.04
- Other Names
-
- .alpha.,.alpha.-Dichloroacetophenone
- 1,1-Dichloroacetophenone
- Acetophenone, 2,2-dichloro-
- Ethanone, 2,2-dichloro-1-phenyl-
- Phenacylidene chloride
- «omega»,«omega»-Dichloroacetophenone
- 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).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.4008 | Relay (1.0) Calculated Property | |
| ΔfG° | -26.33 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -122.34 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.99 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.94 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.61 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.72 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.673 | Crippen Calculated Property | |
| McVol | 125.870 | ml/mol | McGowan Calculated Property |
| Pc | 3637.73 | kPa | Joback Calculated Property |
| Tboil | 522.20 | K | NIST |
| Tc | 764.03 | K | Relay (1.0) Calculated Property |
| Tfus | 293.90 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.443 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 406.20 | K | 1.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [145.36; 319.63] | 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 | -6.83000e+00 | |||
| Coefficient B | 6.76400e-01 | |||
| Coefficient C | -4.67900e-04 | |||
| Coefficient D | 1.17960e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 145.36 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 179.13 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 208.43 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 233.63 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 255.10 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 273.22 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 288.36 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 300.89 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 311.19 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 319.63 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0041535; 0.0002817] | Pa×s | [293.90; 543.01] |
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 | -1.13490e+01 | |||
| Coefficient B | 1.72379e+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. | 293.90 | |||
| Temperature range, max. | 543.01 | |||
| η | 0.0041535 | Pa×s | 293.90 | Calculated Property |
| η | 0.0025071 | Pa×s | 321.58 | Calculated Property |
| η | 0.0016394 | Pa×s | 349.26 | Calculated Property |
| η | 0.0011410 | Pa×s | 376.94 | Calculated Property |
| η | 0.0008345 | Pa×s | 404.61 | Calculated Property |
| η | 0.0006353 | Pa×s | 432.29 | Calculated Property |
| η | 0.0004997 | Pa×s | 459.97 | Calculated Property |
| η | 0.0004040 | Pa×s | 487.65 | Calculated Property |
| η | 0.0003341 | Pa×s | 515.33 | Calculated Property |
| η | 0.0002817 | Pa×s | 543.01 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,2-DICHLOROACETOPHENONE.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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