- InChI
- InChI=1S/C3H4BrClO/c1-2(4)3(5)6/h2H,1H3
- InChI Key
- OZGMODDEIHYPRY-UHFFFAOYSA-N
- Formula
- C3H4BrClO
- SMILES
- CC(Br)C(=O)Cl
- Molecular Weight1
- 171.42
- Other Names
-
- «alpha»-Bromopropionyl chloride
- Propanoyl chloride, 2-bromo-
- 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).
- 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).
- 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 | 0.3602 | Relay (1.0) Calculated Property | |
| ΔfG° | -154.59 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -227.48 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 11.08 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 40.29 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.30 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.535 | Crippen Calculated Property | |
| McVol | 84.440 | ml/mol | McGowan Calculated Property |
| Pc | 5080.25 | kPa | Joback Calculated Property |
| Inp | [817.00; 817.00] |
|
|
| Inp | 817.00 | NIST | |
| Inp | 817.00 | NIST | |
| Tboil | 405.20 | K | NIST |
| Tc | 610.35 | K | Relay (1.0) Calculated Property |
| Tfus | 286.44 | K | Relay (1.0) Calculated Property |
| Vc | 0.306 | m3/kmol | Relay (1.0) Calculated Property |
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 | [97.12; 181.00] | 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 | 2.69200e+01 | |||
| Coefficient B | 3.11720e-01 | |||
| Coefficient C | -2.15700e-04 | |||
| Coefficient D | 5.80600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 97.12 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 112.77 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 126.41 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 138.22 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 148.39 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 157.10 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 164.53 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 170.87 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 176.30 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 181.00 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0044204; 0.0004032] | Pa×s | [248.22; 447.95] |
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 | -1.07919e+01 | |||
| Coefficient B | 1.33303e+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. | 248.22 | |||
| Temperature range, max. | 447.95 | |||
| η | 0.0044204 | Pa×s | 248.22 | Calculated Property |
| η | 0.0028448 | Pa×s | 270.41 | Calculated Property |
| η | 0.0019574 | Pa×s | 292.60 | Calculated Property |
| η | 0.0014197 | Pa×s | 314.80 | Calculated Property |
| η | 0.0010742 | Pa×s | 336.99 | Calculated Property |
| η | 0.0008413 | Pa×s | 359.18 | Calculated Property |
| η | 0.0006779 | Pa×s | 381.37 | Calculated Property |
| η | 0.0005594 | Pa×s | 403.56 | Calculated Property |
| η | 0.0004709 | Pa×s | 425.75 | Calculated Property |
| η | 0.0004032 | Pa×s | 447.95 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Bromopropionyl chloride.
Sources
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