- InChI
- InChI=1S/C9H9ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2
- InChI Key
- KTJRGPZVSKWRTJ-UHFFFAOYSA-N
- Formula
- C9H9ClO
- SMILES
- O=C(CCCl)c1ccccc1
- Molecular Weight1
- 168.62
- CAS
- 936-59-4
- Other Names
-
- 2-Chloroethyl phenyl ketone
- 3-Chloro-1-phenyl-1-propanone
- 3-Chloropropanophenone
- 3-Chloropropiophenone
- NSC 227202
- NSC 37238
- Propiophenone, 3-chloro-
- «beta»-Chloroethyl phenyl ketone
- «beta»-Chloropropiophenone
- «omega»-Chloropropiophenone
- 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).
- 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 | 0.4634 | Relay (1.0) Calculated Property | |
| ΔfG° | -3.54 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -136.69 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.90 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.86 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.52 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.60 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.498 | Crippen Calculated Property | |
| McVol | 127.720 | ml/mol | McGowan Calculated Property |
| Pc | 3360.64 | kPa | Joback Calculated Property |
| Inp | [1378.00; 1390.00] |
|
|
| Inp | 1378.00 | NIST | |
| Inp | 1390.00 | NIST | |
| Inp | 1378.00 | NIST | |
| Tboil | 526.24 | K | Relay (1.0) Calculated Property |
| Tc | 762.01 | K | Relay (1.0) Calculated Property |
| Tfus | 321.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.448 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 387.20 | K | 0.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [153.48; 362.41] | 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 | -1.89480e+01 | |||
| Coefficient B | 7.58700e-01 | |||
| Coefficient C | -4.98700e-04 | |||
| Coefficient D | 1.21360e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 153.48 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 192.42 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 226.53 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 256.21 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 281.82 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 303.75 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 322.40 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 338.13 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 351.34 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 362.41 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0019644; 0.0002863] | Pa×s | [321.65; 523.06] |
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 | -1.12343e+01 | |||
| Coefficient B | 1.60881e+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. | 321.65 | |||
| Temperature range, max. | 523.06 | |||
| η | 0.0019644 | Pa×s | 321.65 | Calculated Property |
| η | 0.0014188 | Pa×s | 344.03 | Calculated Property |
| η | 0.0010663 | Pa×s | 366.41 | Calculated Property |
| η | 0.0008282 | Pa×s | 388.79 | Calculated Property |
| η | 0.0006612 | Pa×s | 411.16 | Calculated Property |
| η | 0.0005402 | Pa×s | 433.54 | Calculated Property |
| η | 0.0004503 | Pa×s | 455.92 | Calculated Property |
| η | 0.0003818 | Pa×s | 478.30 | Calculated Property |
| η | 0.0003285 | Pa×s | 500.68 | Calculated Property |
| η | 0.0002863 | Pa×s | 523.06 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Propanone, 3-chloro-1-phenyl-.
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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