- InChI
- InChI=1S/C2HCl3O/c3-1(4)2(5)6/h1H
- InChI Key
- FBCCMZVIWNDFMO-UHFFFAOYSA-N
- Formula
- C2HCl3O
- SMILES
- O=C(Cl)C(Cl)Cl
- Molecular Weight1
- 147.39
- CAS
- 79-36-7
- Other Names
-
- 2,2-Dichloroacetyl chloride
- ALPHA,ALPHA-DICHLORACETYL CHLORIDE
- Acetyl chloride, 2,2-dichloro-
- CHCl2COCl
- Chlorid kyseliny dichloroctove
- Chlorure de dichloracetyle
- Dichloracetyl chloride
- Dichloroacetic acid chloride
- Dichloroacetyl chloride
- Dichloroethanoyl chloride
- UN 1765
- «alpha»,«alpha»-Dichloroacetyl chloride
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- μ : Dipole Moment (debye).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- NFPA Fire : NFPA Fire Rating.
- NFPA Health : NFPA Health Rating.
- NFPA Safety : NFPA Safety Rating.
- Pc : Critical Pressure (kPa).
- Ptriple : Triple Point Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- ρl : Liquid Density (kg/m3).
- Inp : Non-polar retention indices.
- γ : Surface Tension (N/m).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- λgas : Gas thermal conductivity (W/m×K).
- λliquid : Liquid thermal conductivity (W/m×K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (K).
- UQi : UNIQUAC Qi Parameter.
- URi : UNIQUAC Ri Parameter.
- Vc : Critical Volume (m3/kmol).
- Zc : Critical Compressibility.
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.3089 | ChemSep v8.3 pure component data Compiled value | |
| μ | 1.58 | debye | ChemSep v8.3 pure component data Compiled value |
| ΔfG° | -191.50 | kJ/mol | ChemSep v8.3 pure component data Compiled value |
| ΔfH°gas | [-241.00; -240.33] | kJ/mol |
|
| ΔfH°gas | -240.33 | kJ/mol | ChemSep v8.3 pure component data Compiled value |
| ΔfH°gas | -241.00 ± 8.80 | kJ/mol | NIST |
| ΔfH°liquid | -281.00 ± 8.40 | kJ/mol | NIST |
| ΔfusH° | 11.60 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 39.69 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [11.00; 11.27] | eV |
|
| IE | 11.00 | eV | NIST |
| IE | 11.27 | eV | NIST |
| logPoct/wat | 1.556 | Crippen Calculated Property | |
| McVol | 77.330 | ml/mol | McGowan Calculated Property |
| NFPA Fire | 2 | KDB | |
| NFPA Health | 3 | KDB | |
| NFPA Safety | 1 | KDB | |
| Pc | 4610.00 | kPa | ChemSep v8.3 pure component data Compiled value |
| Ptriple | 0.03 | kPa | ChemSep v8.3 pure component data Compiled value |
| Inp | 726.00 | NIST | |
| Tboil | [378.00; 382.20] | K |
|
| Tboil | 380.45 | K | ChemSep v8.3 pure component data Compiled value |
| Tboil | 380.70 | K | NIST |
| Tboil | 382.20 | K | NIST |
| Tboil | Outlier 378.00 ± 3.00 | K | NIST |
| Tboil | 381.20 ± 1.00 | K | NIST |
| Tboil | 381.00 ± 3.00 | K | NIST |
| Tc | 585.00 | K | ChemSep v8.3 pure component data Compiled value |
| Tfus | 230.00 | K | ChemSep v8.3 pure component data Compiled value |
| Ttriple | 230.00 | K | ChemSep v8.3 pure component data Compiled value |
| UQi | 3.04 | ChemSep v8.3 pure component data Compiled value | |
| URi | 3.60 | ChemSep v8.3 pure component data Compiled value | |
| Vc | 0.283 | m3/kmol | ChemSep v8.3 pure component data Compiled value |
| Zc | 0.2680000 | ChemSep v8.3 pure component data Compiled value |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [81.45; 147.10] | J/mol×K | [230.00; 1500.00] |
ChemSep v8.3 pure component data Compiled value
|
| Equation | Y = A + exp(B/T + C + D·T + E·T²) Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 5.42720e+01 | |||
| Coefficient B | -3.46010e+02 | |||
| Coefficient C | 4.83624e+00 | |||
| Coefficient D | -1.41470e-04 | |||
| Coefficient E | 6.10560e-08 | |||
| Temperature range, min. | 230.00 | |||
| Temperature range, max. | 1500.00 | |||
| Cp,gas | 81.45 | J/mol×K | 230.00 | Calculated Property |
| Cp,gas | 101.73 | J/mol×K | 371.11 | Calculated Property |
| Cp,gas | 114.87 | J/mol×K | 512.22 | Calculated Property |
| Cp,gas | 123.70 | J/mol×K | 653.33 | Calculated Property |
| Cp,gas | 129.98 | J/mol×K | 794.44 | Calculated Property |
| Cp,gas | 134.71 | J/mol×K | 935.56 | Calculated Property |
| Cp,gas | 138.48 | J/mol×K | 1076.67 | Calculated Property |
| Cp,gas | 141.66 | J/mol×K | 1217.78 | Calculated Property |
| Cp,gas | 144.48 | J/mol×K | 1358.89 | Calculated Property |
| Cp,gas | 147.10 | J/mol×K | 1500.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,liquid | [151.65; 187.10] | J/mol×K | [292.50; 438.75] |
ChemSep v8.3 pure component data Compiled value
|
| Equation | Y = A + exp(B/T + C + D·T + E·T²) Y is Cp,liquid in J/mol×K, T in K | |||
| Coefficient A | 1.40380e+02 | |||
| Coefficient B | -1.22150e+02 | |||
| Coefficient C | 2.36045e-01 | |||
| Coefficient D | 8.99270e-03 | |||
| Coefficient E | -3.06980e-07 | |||
| Temperature range, min. | 292.50 | |||
| Temperature range, max. | 438.75 | |||
| Cp,liquid | 151.65 | J/mol×K | 292.50 | Calculated Property |
| Cp,liquid | 153.68 | J/mol×K | 308.75 | Calculated Property |
| Cp,liquid | 156.03 | J/mol×K | 325.00 | Calculated Property |
| Cp,liquid | 158.76 | J/mol×K | 341.25 | Calculated Property |
| Cp,liquid | 161.92 | J/mol×K | 357.50 | Calculated Property |
| Cp,liquid | 165.59 | J/mol×K | 373.75 | Calculated Property |
| Cp,liquid | 169.85 | J/mol×K | 390.00 | Calculated Property |
| Cp,liquid | 174.78 | J/mol×K | 406.25 | Calculated Property |
| Cp,liquid | 180.49 | J/mol×K | 422.50 | Calculated Property |
| Cp,liquid | 187.10 | J/mol×K | 438.75 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0109101; 0.0002251] | Pa×s | [230.00; 485.00] |
ChemSep v8.3 pure component data Compiled value
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.17620e+01 | |||
| Coefficient B | 1.69130e+03 | |||
| Coefficient C | -2.01720e-02 | |||
| Coefficient D | 2.84830e-09 | |||
| Coefficient E | 2.00000e+00 | |||
| Temperature range, min. | 230.00 | |||
| Temperature range, max. | 485.00 | |||
| η | 0.0109101 | Pa×s | 230.00 | Calculated Property |
| η | 0.0048592 | Pa×s | 258.33 | Calculated Property |
| η | 0.0025389 | Pa×s | 286.67 | Calculated Property |
| η | 0.0014906 | Pa×s | 315.00 | Calculated Property |
| η | 0.0009555 | Pa×s | 343.33 | Calculated Property |
| η | 0.0006553 | Pa×s | 371.67 | Calculated Property |
| η | 0.0004741 | Pa×s | 400.00 | Calculated Property |
| η | 0.0003579 | Pa×s | 428.33 | Calculated Property |
| η | 0.0002798 | Pa×s | 456.67 | Calculated Property |
| η | 0.0002251 | Pa×s | 485.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [42.67; 0.00] | kJ/mol | [230.00; 585.00] |
ChemSep v8.3 pure component data Compiled value
|
| Equation | Y = A·(1 − Tr)^(B + C·Tr + D·Tr² + E·Tr³), Tr = T/Tc Y is ΔvapH in kJ/mol, T in K | |||
| Coefficient A | 1.18211e+02 | |||
| Coefficient B | 5.66230e+00 | |||
| Coefficient C | -1.42538e+01 | |||
| Coefficient D | 1.51927e+01 | |||
| Coefficient E | -6.03221e+00 | |||
| Critical temperature, Tc (K) | 5.85000e+02 | |||
| Temperature range, min. | 230.00 | |||
| Temperature range, max. | 585.00 | |||
| ΔvapH | 42.67 | kJ/mol | 230.00 | Calculated Property |
| ΔvapH | 40.61 | kJ/mol | 269.44 | Calculated Property |
| ΔvapH | 38.80 | kJ/mol | 308.89 | Calculated Property |
| ΔvapH | 36.85 | kJ/mol | 348.33 | Calculated Property |
| ΔvapH | 34.50 | kJ/mol | 387.78 | Calculated Property |
| ΔvapH | 31.63 | kJ/mol | 427.22 | Calculated Property |
| ΔvapH | 28.16 | kJ/mol | 466.67 | Calculated Property |
| ΔvapH | 23.99 | kJ/mol | 506.11 | Calculated Property |
| ΔvapH | 18.38 | kJ/mol | 545.56 | Calculated Property |
| ΔvapH | 0.00 | kJ/mol | 585.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 214.06] | kPa | [284.26; 406.14] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.49951e+01 | |||
| Coefficient B | -3.39864e+03 | |||
| Coefficient C | -5.31770e+01 | |||
| Temperature range, min. | 284.26 | |||
| Temperature range, max. | 406.14 | |||
| Pvap | 1.33 | kPa | 284.26 | Calculated Property |
| Pvap | 3.01 | kPa | 297.80 | Calculated Property |
| Pvap | 6.24 | kPa | 311.34 | Calculated Property |
| Pvap | 12.02 | kPa | 324.89 | Calculated Property |
| Pvap | 21.77 | kPa | 338.43 | Calculated Property |
| Pvap | 37.36 | kPa | 351.97 | Calculated Property |
| Pvap | 61.18 | kPa | 365.51 | Calculated Property |
| Pvap | 96.15 | kPa | 379.06 | Calculated Property |
| Pvap | 145.77 | kPa | 392.60 | Calculated Property |
| Pvap | 214.06 | kPa | 406.14 | Calculated Property |
| Pvap | [0.03; 4573.92] | kPa | [230.00; 585.00] |
ChemSep v8.3 pure component data Compiled value
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is Pvap in kPa, T in K | |||
| Coefficient A | 6.78211e+01 | |||
| Coefficient B | -6.80888e+03 | |||
| Coefficient C | -7.73518e+00 | |||
| Coefficient D | 4.47572e-06 | |||
| Coefficient E | 2.00000e+00 | |||
| Temperature range, min. | 230.00 | |||
| Temperature range, max. | 585.00 | |||
| Pvap | 0.03 | kPa | 230.00 | Calculated Property |
| Pvap | 0.66 | kPa | 269.44 | Calculated Property |
| Pvap | 6.42 | kPa | 308.89 | Calculated Property |
| Pvap | 34.53 | kPa | 348.33 | Calculated Property |
| Pvap | 125.26 | kPa | 387.78 | Calculated Property |
| Pvap | 345.89 | kPa | 427.22 | Calculated Property |
| Pvap | 786.76 | kPa | 466.67 | Calculated Property |
| Pvap | 1554.86 | kPa | 506.11 | Calculated Property |
| Pvap | 2771.06 | kPa | 545.56 | Calculated Property |
| Pvap | 4573.92 | kPa | 585.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ρl | [1625.66; 520.06] | kg/m3 | [230.00; 585.00] |
ChemSep v8.3 pure component data Compiled value
|
| Equation | Y = A / B^(1 + (1 − T/C)^D) Y is ρl in kg/m3, T in K | |||
| Coefficient A | 1.39673e+02 | |||
| Coefficient B | 2.68570e-01 | |||
| Coefficient C | 5.85000e+02 | |||
| Coefficient D | 2.85860e-01 | |||
| Temperature range, min. | 230.00 | |||
| Temperature range, max. | 585.00 | |||
| ρl | 1625.66 | kg/m3 | 230.00 | Calculated Property |
| ρl | 1565.46 | kg/m3 | 269.44 | Calculated Property |
| ρl | 1502.16 | kg/m3 | 308.89 | Calculated Property |
| ρl | 1435.02 | kg/m3 | 348.33 | Calculated Property |
| ρl | 1362.93 | kg/m3 | 387.78 | Calculated Property |
| ρl | 1284.15 | kg/m3 | 427.22 | Calculated Property |
| ρl | 1195.71 | kg/m3 | 466.67 | Calculated Property |
| ρl | 1091.58 | kg/m3 | 506.11 | Calculated Property |
| ρl | 955.38 | kg/m3 | 545.56 | Calculated Property |
| ρl | 520.06 | kg/m3 | 585.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| γ | [0.05; 2.37e-05] | N/m | [230.00; 582.16] |
ChemSep v8.3 pure component data Compiled value
|
| Equation | Y = A + exp(B/T + C + D·T + E·T²) Y is γ in N/m, T in K | |||
| Coefficient A | -1.15820e-02 | |||
| Coefficient B | 1.24700e+02 | |||
| Coefficient C | -3.69850e+00 | |||
| Coefficient D | 3.42420e-03 | |||
| Coefficient E | -8.74980e-06 | |||
| Comment | Range stopped where the equation turns negative; ChemSep gives it to 585 K. | |||
| Temperature range, min. | 230.00 | |||
| Temperature range, max. | 582.16 | |||
| γ | 0.05 | N/m | 230.00 | Calculated Property |
| γ | 0.04 | N/m | 269.13 | Calculated Property |
| γ | 0.03 | N/m | 308.26 | Calculated Property |
| γ | 0.03 | N/m | 347.39 | Calculated Property |
| γ | 0.02 | N/m | 386.52 | Calculated Property |
| γ | 0.02 | N/m | 425.64 | Calculated Property |
| γ | 0.01 | N/m | 464.77 | Calculated Property |
| γ | 0.01 | N/m | 503.90 | Calculated Property |
| γ | 0.00 | N/m | 543.03 | Calculated Property |
| γ | 2.37e-05 | N/m | 582.16 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| λgas | [0.00; 0.03] | W/m×K | [230.00; 1000.00] |
ChemSep v8.3 pure component data Compiled value
|
| Equation | Y = A·T^B / (1 + C/T + D/T²) Y is λgas in W/m×K, T in K | |||
| Coefficient A | 4.97540e-04 | |||
| Coefficient B | 6.63800e-01 | |||
| Coefficient C | 6.22430e+02 | |||
| Coefficient D | -8.57530e-03 | |||
| Temperature range, min. | 230.00 | |||
| Temperature range, max. | 1000.00 | |||
| λgas | 0.00 | W/m×K | 230.00 | Calculated Property |
| λgas | 0.01 | W/m×K | 315.56 | Calculated Property |
| λgas | 0.01 | W/m×K | 401.11 | Calculated Property |
| λgas | 0.01 | W/m×K | 486.67 | Calculated Property |
| λgas | 0.02 | W/m×K | 572.22 | Calculated Property |
| λgas | 0.02 | W/m×K | 657.78 | Calculated Property |
| λgas | 0.02 | W/m×K | 743.33 | Calculated Property |
| λgas | 0.02 | W/m×K | 828.89 | Calculated Property |
| λgas | 0.03 | W/m×K | 914.44 | Calculated Property |
| λgas | 0.03 | W/m×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| λliquid | [0.13; 0.10] | W/m×K | [230.00; 380.45] |
ChemSep v8.3 pure component data Compiled value
|
| Equation | Y = A + exp(B/T + C + D·T + E·T²) Y is λliquid in W/m×K, T in K | |||
| Coefficient A | 4.55160e-02 | |||
| Coefficient B | -1.68820e+02 | |||
| Coefficient C | -6.33500e-01 | |||
| Coefficient D | -5.29440e-03 | |||
| Coefficient E | 1.43580e-06 | |||
| Temperature range, min. | 230.00 | |||
| Temperature range, max. | 380.45 | |||
| λliquid | 0.13 | W/m×K | 230.00 | Calculated Property |
| λliquid | 0.12 | W/m×K | 246.72 | Calculated Property |
| λliquid | 0.12 | W/m×K | 263.43 | Calculated Property |
| λliquid | 0.12 | W/m×K | 280.15 | Calculated Property |
| λliquid | 0.12 | W/m×K | 296.87 | Calculated Property |
| λliquid | 0.11 | W/m×K | 313.58 | Calculated Property |
| λliquid | 0.11 | W/m×K | 330.30 | Calculated Property |
| λliquid | 0.11 | W/m×K | 347.02 | Calculated Property |
| λliquid | 0.10 | W/m×K | 363.73 | Calculated Property |
| λliquid | 0.10 | W/m×K | 380.45 | Calculated Property |
Similar Compounds
Find more compounds similar to Acetyl chloride, dichloro-.
Sources
- Cheméo Relay (1.0)
- ChemSep v8.3 pure component data Converted from ChemSep v8.3 pure component data, H. Kooijman and R. Taylor (2021, 2022), Artistic License 2.0; see how the values differ.
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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