- InChI
- InChI=1S/C2H2Cl2O/c3-1-2(4)5/h1H2
- InChI Key
- VGCXGMAHQTYDJK-UHFFFAOYSA-N
- Formula
- C2H2Cl2O
- SMILES
- O=C(Cl)CCl
- Molecular Weight1
- 112.94
- CAS
- 79-04-9
- Other Names
-
- ALPHA-CHLOROACETYL CHLORIDE
- Acetyl chloride, 2-chloro-
- CH2ClCOCl
- Chloracetyl chloride
- Chlorid kyseliny chloroctove
- Chloroacetic acid chloride
- Chloroacetic chloride
- Chloroacetyl chloride
- Chloroethanoyl chloride
- Chlorure de chloracetyle
- Monochloroacetyl chloride
- UN 1752
- «alpha»-Chloroacetyl chloride
- 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).
- 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).
- 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 | 0.3582 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| ΔfG° | -186.82 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -246.00 ± 8.80 | kJ/mol | NIST |
| ΔfH°liquid | -285.00 ± 8.40 | kJ/mol | NIST |
| ΔfusH° | 10.93 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 34.23 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.30 | eV | NIST |
| log10WS | -0.70 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.991 | Crippen Calculated Property | |
| McVol | 65.090 | ml/mol | McGowan Calculated Property |
| Pc | 5109.82 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Inp | [622.00; 622.00] |
|
|
| Inp | 622.00 | NIST | |
| Inp | 622.00 | NIST | |
| Inp | 622.00 | NIST | |
| Tboil | [377.00; 383.15] | K |
|
| Tboil | 378.70 | K | NIST |
| Tboil | 379.00 ± 3.00 | K | NIST |
| Tboil | 378.00 ± 2.00 | K | NIST |
| Tboil | 378.00 ± 3.00 | K | NIST |
| Tboil | 381.00 ± 5.00 | K | NIST |
| Tboil | 380.00 | K | NIST |
| Tboil | 381.00 | K | NIST |
| Tboil | 381.00 ± 3.00 | K | NIST |
| Tboil | 380.00 ± 5.00 | K | NIST |
| Tboil | 378.00 ± 1.00 | K | NIST |
| Tboil | 377.00 ± 3.00 | K | NIST |
| Tboil | 379.00 | K | NIST |
| Tboil | Outlier 383.15 ± 3.00 | K | NIST |
| Tboil | 379.00 ± 3.00 | K | NIST |
| Tc | 581.00 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tfus | [251.15; 377.00] | K |
|
| Tfus | 251.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 377.00 | K | NIST |
| Tfus | 251.38 ± 0.07 | K | NIST |
| Vc | 0.245 | m3/kmol | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [40.80; 45.00] | kJ/mol | [316.00; 340.50] |
|
| ΔvapH | 45.00 | kJ/mol | 316.00 | NIST |
| ΔvapH | 44.10 | kJ/mol | 331.50 | NIST |
| ΔvapH | 40.80 | kJ/mol | 340.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [75.64; 128.07] | 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 | 3.42110e+01 | |||
| Coefficient B | 1.79400e-01 | |||
| Coefficient C | -1.07100e-04 | |||
| Coefficient D | 2.15600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 75.64 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 85.23 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 93.71 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 101.17 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 107.66 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 113.26 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 118.03 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 122.05 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 125.37 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 128.07 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0009659; 0.0003429] | Pa×s | [293.18; 406.70] |
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 | -1.06521e+01 | |||
| Coefficient B | 1.08759e+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. | 293.18 | |||
| Temperature range, max. | 406.70 | |||
| η | 0.0009659 | Pa×s | 293.18 | Calculated Property |
| η | 0.0008289 | Pa×s | 305.79 | Calculated Property |
| η | 0.0007199 | Pa×s | 318.40 | Calculated Property |
| η | 0.0006321 | Pa×s | 331.02 | Calculated Property |
| η | 0.0005603 | Pa×s | 343.63 | Calculated Property |
| η | 0.0005009 | Pa×s | 356.25 | Calculated Property |
| η | 0.0004512 | Pa×s | 368.86 | Calculated Property |
| η | 0.0004093 | Pa×s | 381.47 | Calculated Property |
| η | 0.0003736 | Pa×s | 394.09 | Calculated Property |
| η | 0.0003429 | Pa×s | 406.70 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 203.79] | kPa | [283.10; 402.68] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.47993e+01 | |||
| Coefficient B | -3.27151e+03 | |||
| Coefficient C | -5.76630e+01 | |||
| Temperature range, min. | 283.10 | |||
| Temperature range, max. | 402.68 | |||
| Pvap | 1.33 | kPa | 283.10 | Calculated Property |
| Pvap | 2.99 | kPa | 296.39 | Calculated Property |
| Pvap | 6.16 | kPa | 309.67 | Calculated Property |
| Pvap | 11.80 | kPa | 322.96 | Calculated Property |
| Pvap | 21.24 | kPa | 336.25 | Calculated Property |
| Pvap | 36.25 | kPa | 349.53 | Calculated Property |
| Pvap | 59.06 | kPa | 362.82 | Calculated Property |
| Pvap | 92.37 | kPa | 376.11 | Calculated Property |
| Pvap | 139.39 | kPa | 389.39 | Calculated Property |
| Pvap | 203.79 | kPa | 402.68 | Calculated Property |
| Pvap | [4.01; 104.83] | kPa | [301.48; 380.22] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.44119e+01 | |||
| Coefficient B | -3.06691e+03 | |||
| Coefficient C | -6.59740e+01 | |||
| Reference | McDonald, Shrader, et al., 1959, 2 | |||
| Temperature range, min. | 301.48 | |||
| Temperature range, max. | 380.22 | |||
| Pvap | 4.01 | kPa | 301.48 | Calculated Property |
| Pvap | 6.40 | kPa | 310.23 | Calculated Property |
| Pvap | 9.87 | kPa | 318.98 | Calculated Property |
| Pvap | 14.81 | kPa | 327.73 | Calculated Property |
| Pvap | 21.63 | kPa | 336.48 | Calculated Property |
| Pvap | 30.85 | kPa | 345.22 | Calculated Property |
| Pvap | 43.07 | kPa | 353.97 | Calculated Property |
| Pvap | 58.96 | kPa | 362.72 | Calculated Property |
| Pvap | 79.27 | kPa | 371.47 | Calculated Property |
| Pvap | 104.83 | kPa | 380.22 | Calculated Property |
| Pvap | [4.01; 104.83] | kPa | [301.48; 380.22] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.44119e+01 | |||
| Coefficient B | -3.06691e+03 | |||
| Coefficient C | -6.59740e+01 | |||
| Reference | McDonald, Shrader, et al., 1959 | |||
| Temperature range, min. | 301.48 | |||
| Temperature range, max. | 380.22 | |||
| Pvap | 4.01 | kPa | 301.48 | Calculated Property |
| Pvap | 6.40 | kPa | 310.23 | Calculated Property |
| Pvap | 9.87 | kPa | 318.98 | Calculated Property |
| Pvap | 14.81 | kPa | 327.73 | Calculated Property |
| Pvap | 21.63 | kPa | 336.48 | Calculated Property |
| Pvap | 30.85 | kPa | 345.22 | Calculated Property |
| Pvap | 43.07 | kPa | 353.97 | Calculated Property |
| Pvap | 58.96 | kPa | 362.72 | Calculated Property |
| Pvap | 79.27 | kPa | 371.47 | Calculated Property |
| Pvap | 104.83 | kPa | 380.22 | Calculated Property |
Similar Compounds
Find more compounds similar to Acetyl chloride, 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).
- PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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