- InChI
- InChI=1S/C8H6Cl2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,1H3
- InChI Key
- WBPAOUHWPONFEQ-UHFFFAOYSA-N
- Formula
- C8H6Cl2O
- SMILES
- CC(=O)c1ccc(Cl)c(Cl)c1
- Molecular Weight1
- 189.04
- CAS
- 2642-63-9
- Other Names
-
- 1-(3,4-dichlorophenyl)ethan-1-one
- 3',4'-dichloroacetophenone
- 3,4-Dichloroacetophenone
- Acetophenone, 3',4'-dichloro-
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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 | 0.4613 | Relay (1.0) Calculated Property | |
| ΔfG° | -43.15 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -183.59 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.73 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.40 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.41 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.31 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.196 | Crippen Calculated Property | |
| McVol | 125.870 | ml/mol | McGowan Calculated Property |
| Pc | 3476.55 | kPa | Joback Calculated Property |
| Tboil | 528.22 | K | Relay (1.0) Calculated Property |
| Tc | 783.08 | K | Relay (1.0) Calculated Property |
| Tfus | 347.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.461 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 90.80 | kJ/mol | 298.15 | Thermochemical study of some dichloroacetophenone isomers |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 408.20 | K | 1.60 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [150.77; 313.01] | 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 | 2.34500e+01 | |||
| Coefficient B | 5.51520e-01 | |||
| Coefficient C | -3.30620e-04 | |||
| Coefficient D | 6.86600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 150.77 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 180.23 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 206.32 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 229.26 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 249.28 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 266.58 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 281.39 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 293.92 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 304.38 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 313.01 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0015558; 0.0002922] | Pa×s | [347.15; 548.08] |
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 | -1.10270e+01 | |||
| Coefficient B | 1.58345e+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. | 347.15 | |||
| Temperature range, max. | 548.08 | |||
| η | 0.0015558 | Pa×s | 347.15 | Calculated Property |
| η | 0.0011810 | Pa×s | 369.48 | Calculated Property |
| η | 0.0009251 | Pa×s | 391.80 | Calculated Property |
| η | 0.0007440 | Pa×s | 414.13 | Calculated Property |
| η | 0.0006118 | Pa×s | 436.45 | Calculated Property |
| η | 0.0005128 | Pa×s | 458.78 | Calculated Property |
| η | 0.0004369 | Pa×s | 481.10 | Calculated Property |
| η | 0.0003776 | Pa×s | 503.43 | Calculated Property |
| η | 0.0003304 | Pa×s | 525.75 | Calculated Property |
| η | 0.0002922 | Pa×s | 548.08 | Calculated Property |
Similar Compounds
Find more compounds similar to Ethanone, 1-(3,4-dichlorophenyl)-.
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
- Thermochemical study of some dichloroacetophenone isomers
- Joback Method
- McGowan Method
- NIST Webbook
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