- InChI
- InChI=1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3
- InChI Key
- BUZYGTVTZYSBCU-UHFFFAOYSA-N
- Formula
- C8H7ClO
- SMILES
- CC(=O)c1ccc(Cl)cc1
- Molecular Weight1
- 154.59
- CAS
- 99-91-2
- Other Names
-
- 1-(4-Chlorophenyl)ethanone
- 1-acetyl-4-chlorobenzene
- 4'-chloroacetophenone
- 4-Chloroacetophenone
- Acetophenone, 4'-chloro-
- USAF do-1
- p-chloroacetophenone
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- EA : Electron affinity (eV).
- 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).
- Pvap : Vapor pressure (kPa).
- ρl : Liquid Density (kg/m3).
- Inp : Non-polar retention indices.
- csound,fluid : Speed of sound in fluid (m/s).
- 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 | 0.4199 | Relay (1.0) Calculated Property | |
| PAff | 856.60 | kJ/mol | NIST |
| BasG | 824.80 | kJ/mol | NIST |
| EA | [0.55; 0.58] | eV |
|
| EA | 0.58 ± 0.09 | eV | NIST |
| EA | 0.55 ± 0.09 | eV | NIST |
| EA | 0.57 ± 0.01 | eV | NIST |
| ΔfG° | -21.59 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -148.28 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.06 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [9.25; 9.64] | eV |
|
| IE | 9.63 | eV | NIST |
| IE | 9.60 ± 0.10 | eV | NIST |
| IE | 9.47 ± 0.05 | eV | NIST |
| IE | 9.64 ± 0.15 | eV | NIST |
| IE | Outlier 9.25 | eV | NIST |
| IE | 9.52 | eV | NIST |
| IE | 9.60 ± 0.05 | eV | NIST |
| log10WS | -2.65 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.543 | Crippen Calculated Property | |
| McVol | 113.630 | ml/mol | McGowan Calculated Property |
| Pc | 3699.95 | kPa | Joback Calculated Property |
| Inp | [1204.00; 1204.00] |
|
|
| Inp | 1204.00 | NIST | |
| Inp | 1204.00 | NIST | |
| Tboil | 505.20 | K | NIST |
| Tc | 733.25 | K | Relay (1.0) Calculated Property |
| Tfus | [290.30; 292.15] | K |
|
| Tfus | 290.30 | K | The influence of the halogen atoms and acetyl group on vapour pressures and related properties of the p-haloacetophenones |
| Tfus | 292.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 291.55 ± 0.05 | K | NIST |
| Vc | 0.412 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [50.70; 54.00] | kJ/mol | [440.00; 513.50] |
|
| ΔvapH | 50.70 | kJ/mol | 440.00 | NIST |
| ΔvapH | 54.00 | kJ/mol | 513.50 | NIST |
| ρl | 1188.90 | kg/m3 | 298.15 | Ultrasonic Studies of Binary Mixtures of Some Aromatic Ketones with N-Methyl-acetamide at 308.15 K |
| csound,fluid | 1390.00 | m/s | 308.15 | Ultrasonic studies on binary mixtures of some aromatic ketones with acetonitrile at T = 308.15 K |
Datasets
Viscosity, Pa*s
| Fixed | Measured | |
|---|---|---|
| Temperature, K - Liquid | Pressure, kPa - Liquid | Viscosity, Pa*s - Liquid |
| 308.15 | 101.30 | 0.0023 |
| Reference | ||
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [134.82; 307.78] | 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 | -3.74000e+00 | |||
| Coefficient B | 6.04220e-01 | |||
| Coefficient C | -3.77260e-04 | |||
| Coefficient D | 8.45600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 134.82 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 166.55 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 194.52 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 219.02 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 240.30 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 258.62 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 274.27 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 287.50 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 298.58 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 307.78 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0024661; 0.0002796] | Pa×s | [291.33; 514.21] |
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 | -1.10282e+01 | |||
| Coefficient B | 1.46339e+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. | 291.33 | |||
| Temperature range, max. | 514.21 | |||
| η | 0.0024661 | Pa×s | 291.33 | Calculated Property |
| η | 0.0016638 | Pa×s | 316.10 | Calculated Property |
| η | 0.0011886 | Pa×s | 340.86 | Calculated Property |
| η | 0.0008887 | Pa×s | 365.62 | Calculated Property |
| η | 0.0006894 | Pa×s | 390.39 | Calculated Property |
| η | 0.0005513 | Pa×s | 415.15 | Calculated Property |
| η | 0.0004521 | Pa×s | 439.92 | Calculated Property |
| η | 0.0003786 | Pa×s | 464.68 | Calculated Property |
| η | 0.0003229 | Pa×s | 489.44 | Calculated Property |
| η | 0.0002796 | Pa×s | 514.21 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [380.10; 512.08] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.67680e+01 | |||
| Coefficient B | -4.95985e+03 | |||
| Coefficient C | -7.91500e+01 | |||
| Temperature range, min. | 380.10 | |||
| Temperature range, max. | 512.08 | |||
| Pvap | 1.33 | kPa | 380.10 | Calculated Property |
| Pvap | 2.87 | kPa | 394.76 | Calculated Property |
| Pvap | 5.76 | kPa | 409.43 | Calculated Property |
| Pvap | 10.91 | kPa | 424.09 | Calculated Property |
| Pvap | 19.60 | kPa | 438.76 | Calculated Property |
| Pvap | 33.65 | kPa | 453.42 | Calculated Property |
| Pvap | 55.46 | kPa | 468.09 | Calculated Property |
| Pvap | 88.15 | kPa | 482.75 | Calculated Property |
| Pvap | 135.62 | kPa | 497.42 | Calculated Property |
| Pvap | 202.66 | kPa | 512.08 | Calculated Property |
| Pvap | [6.29; 101.38] | kPa | [395.16; 485.09] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.43883e+01 | |||
| Coefficient B | -3.96522e+03 | |||
| Coefficient C | -7.92060e+01 | |||
| Reference | Dreisbach and Shrader, 1949 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 395.16 | |||
| Temperature range, max. | 485.09 | |||
| Pvap | 6.29 | kPa | 395.16 | Calculated Property |
| Pvap | 9.23 | kPa | 405.15 | Calculated Property |
| Pvap | 13.26 | kPa | 415.14 | Calculated Property |
| Pvap | 18.65 | kPa | 425.14 | Calculated Property |
| Pvap | 25.73 | kPa | 435.13 | Calculated Property |
| Pvap | 34.88 | kPa | 445.12 | Calculated Property |
| Pvap | 46.52 | kPa | 455.11 | Calculated Property |
| Pvap | 61.13 | kPa | 465.11 | Calculated Property |
| Pvap | 79.23 | kPa | 475.10 | Calculated Property |
| Pvap | 101.38 | kPa | 485.09 | Calculated Property |
Similar Compounds
Find more compounds similar to Ethanone, 1-(4-chlorophenyl)-.
Mixtures
- Acetonitrile + Ethanone, 1-(4-chlorophenyl)-
- n-Hexane + Benzenamine, N,N-dimethyl- + Ethanone, 1-(4-chlorophenyl)-
- Acetamide, N-methyl- + Ethanone, 1-(4-chlorophenyl)-
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
- Density and viscosity of binary liquid systems of N-methylacetamide with aromatic ketones at T = 308.15 K
- Ultrasonic studies on binary mixtures of some aromatic ketones with acetonitrile at T = 308.15 K
- Standard molar enthalpies of formation of monochloroacetophenone isomers
- The influence of the halogen atoms and acetyl group on vapour pressures and related properties of the p-haloacetophenones
- THERMODYNAMIC PROPERTIES OF DONOR ACCEPTOR COMPLEXES OF TERTIARY AMINE WITH ARYL KETONES IN HEXANE MEDIUM
- Ultrasonic Studies of Binary Mixtures of Some Aromatic Ketones with N-Methyl-acetamide at 308.15 K
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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