- InChI
- InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3
- InChI Key
- BULLHNJGPPOUOX-UHFFFAOYSA-N
- Formula
- C3H5ClO
- SMILES
- CC(=O)CCl
- Molecular Weight1
- 92.52
- CAS
- 78-95-5
- Other Names
-
- 1-Chloro-2-propanone
- 1-Chloropropanone
- 3-Chloro-2-propanone
- A-Stoff
- Acetone, chloro-
- Acetonyl chloride
- CH3COCH2Cl
- Chloracetone
- Chloro-2-propanone
- Chloroacetone
- Chloromethyl methyl ketone
- Chloropropanone
- Monochloracetone
- Monochloroacetone
- NSC 30673
- Tonite
- UN 1695
- «alpha»-Chloroacetone
- 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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- 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 | 0.3116 | Relay (1.0) Calculated Property | |
| ΔfG° | -166.47 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -257.90 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 9.32 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 38.98 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [9.88; 10.00] | eV |
|
| IE | 9.92 ± 0.03 | eV | NIST |
| IE | 9.98 ± 0.01 | eV | NIST |
| IE | 10.00 ± 0.01 | eV | NIST |
| IE | 9.98 ± 0.13 | eV | NIST |
| IE | 9.91 ± 0.03 | eV | NIST |
| IE | 9.88 | eV | NIST |
| IE | 9.93 ± 0.02 | eV | NIST |
| log10WS | -0.11 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.814 | Crippen Calculated Property | |
| McVol | 66.940 | ml/mol | McGowan Calculated Property |
| Pc | 4565.38 | kPa | Joback Calculated Property |
| Inp | [627.00; 683.00] |
|
|
| Inp | 683.00 | NIST | |
| Inp | 677.00 | NIST | |
| Inp | 675.00 | NIST | |
| Inp | 653.00 | NIST | |
| Inp | 675.00 | NIST | |
| Inp | Outlier 627.00 | NIST | |
| Inp | 683.00 | NIST | |
| Inp | 677.00 | NIST | |
| Tboil | 393.20 | K | NIST |
| Tc | 603.51 | K | Relay (1.0) Calculated Property |
| Tfus | 228.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.245 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 40.10 | kJ/mol | 354.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [83.45; 171.39] | 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 | 2.04110e+01 | |||
| Coefficient B | 2.67620e-01 | |||
| Coefficient C | -1.41100e-04 | |||
| Coefficient D | 2.44600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 83.45 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 98.51 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 112.07 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 124.20 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 134.98 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 144.50 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 152.82 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 160.02 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 166.19 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 171.39 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0017689; 0.0002967] | Pa×s | [228.65; 383.65] |
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 | -1.07565e+01 | |||
| Coefficient B | 1.01043e+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. | 228.65 | |||
| Temperature range, max. | 383.65 | |||
| η | 0.0017689 | Pa×s | 228.65 | Calculated Property |
| η | 0.0012980 | Pa×s | 245.87 | Calculated Property |
| η | 0.0009918 | Pa×s | 263.09 | Calculated Property |
| η | 0.0007834 | Pa×s | 280.32 | Calculated Property |
| η | 0.0006358 | Pa×s | 297.54 | Calculated Property |
| η | 0.0005280 | Pa×s | 314.76 | Calculated Property |
| η | 0.0004470 | Pa×s | 331.98 | Calculated Property |
| η | 0.0003847 | Pa×s | 349.21 | Calculated Property |
| η | 0.0003358 | Pa×s | 366.43 | Calculated Property |
| η | 0.0002967 | Pa×s | 383.65 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [289.79; 416.66] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.73466e+01 | |||
| Coefficient B | -5.18459e+03 | |||
| Coefficient C | 1.41300e+01 | |||
| Temperature range, min. | 289.79 | |||
| Temperature range, max. | 416.66 | |||
| Pvap | 1.33 | kPa | 289.79 | Calculated Property |
| Pvap | 2.84 | kPa | 303.89 | Calculated Property |
| Pvap | 5.67 | kPa | 317.98 | Calculated Property |
| Pvap | 10.71 | kPa | 332.08 | Calculated Property |
| Pvap | 19.24 | kPa | 346.18 | Calculated Property |
| Pvap | 33.08 | kPa | 360.27 | Calculated Property |
| Pvap | 54.68 | kPa | 374.37 | Calculated Property |
| Pvap | 87.24 | kPa | 388.47 | Calculated Property |
| Pvap | 134.87 | kPa | 402.56 | Calculated Property |
| Pvap | 202.65 | kPa | 416.66 | Calculated Property |
| Pvap | [2.67; 100.93] | kPa | [303.00; 391.70] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.63134e+01 | |||
| Coefficient B | -4.38122e+03 | |||
| Coefficient C | -1.72020e+01 | |||
| Reference | Smith and Thornsberry, 1970 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 303.00 | |||
| Temperature range, max. | 391.70 | |||
| Pvap | 2.67 | kPa | 303.00 | Calculated Property |
| Pvap | 4.46 | kPa | 312.86 | Calculated Property |
| Pvap | 7.19 | kPa | 322.71 | Calculated Property |
| Pvap | 11.26 | kPa | 332.57 | Calculated Property |
| Pvap | 17.15 | kPa | 342.42 | Calculated Property |
| Pvap | 25.48 | kPa | 352.28 | Calculated Property |
| Pvap | 37.03 | kPa | 362.13 | Calculated Property |
| Pvap | 52.69 | kPa | 371.99 | Calculated Property |
| Pvap | 73.57 | kPa | 381.84 | Calculated Property |
| Pvap | 100.93 | kPa | 391.70 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Propanone, 1-chloro-.
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
- The Yaws Handbook of Vapor Pressure
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