- InChI
- InChI=1S/C8H7ClO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3
- InChI Key
- UUWJBXKHMMQDED-UHFFFAOYSA-N
- Formula
- C8H7ClO
- SMILES
- CC(=O)c1cccc(Cl)c1
- Molecular Weight1
- 154.59
- CAS
- 99-02-5
- Other Names
-
- 1-(3-chlorophenyl)ethanone
- 1-acetyl-3-chlorobenzene
- 3'-Chloroacetophenone
- 3'-Chloroacetylphenone
- 3-chloroacetophenone
- 3-chlorophenyl methyl ketone
- ethanone, 1-(3-chlorophenyl)-
- m-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).
- 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).
- 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 | 0.4133 | Relay (1.0) Calculated Property | |
| PAff | 846.90 | kJ/mol | NIST |
| BasG | 815.10 | kJ/mol | NIST |
| EA | [0.58; 0.62] | eV |
|
| EA | 0.62 ± 0.09 | eV | NIST |
| EA | 0.58 ± 0.09 | eV | NIST |
| EA | 0.58 ± 0.01 | eV | NIST |
| ΔfG° | -21.59 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -146.79 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.38 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.50 ± 0.10 | eV | NIST |
| log10WS | -2.54 | 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 |
| Tboil | 501.20 | K | NIST |
| Tc | 737.90 | K | Relay (1.0) Calculated Property |
| Tfus | 274.55 | K | Relay (1.0) Calculated Property |
| Vc | 0.414 | m3/kmol | Relay (1.0) Calculated Property |
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 | [0.0021784; 0.0002796] | Pa×s | [298.71; 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 | |||
| Temperature range, min. | 298.71 | |||
| Temperature range, max. | 514.21 | |||
| η | 0.0021784 | Pa×s | 298.71 | Calculated Property |
| η | 0.0015144 | Pa×s | 322.65 | Calculated Property |
| η | 0.0011071 | Pa×s | 346.60 | Calculated Property |
| η | 0.0008427 | Pa×s | 370.54 | Calculated Property |
| η | 0.0006631 | Pa×s | 394.49 | Calculated Property |
| η | 0.0005363 | Pa×s | 418.43 | Calculated Property |
| η | 0.0004438 | Pa×s | 442.37 | Calculated Property |
| η | 0.0003745 | Pa×s | 466.32 | Calculated Property |
| η | 0.0003213 | Pa×s | 490.26 | Calculated Property |
| η | 0.0002796 | Pa×s | 514.21 | Calculated Property |
Similar Compounds
Find more compounds similar to Acetophenone, 3'-chloro-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Standard molar enthalpies of formation of monochloroacetophenone isomers
- Joback Method
- McGowan Method
- NIST Webbook
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