- InChI
- InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3
- InChI Key
- VQFAIAKCILWQPZ-UHFFFAOYSA-N
- Formula
- C3H5BrO
- SMILES
- CC(=O)CBr
- Molecular Weight1
- 136.97
- CAS
- 598-31-2
- Other Names
-
- 1-Bromo-2-propanone
- 1-Bromoacetone
- 2-Propanone, 1-bromo-
- 2-Propanone, bromo-
- Acetonyl bromide
- Acetylmethyl bromide
- B-Stoff
- Bromo-2-propanone
- Bromomethyl methyl ketone
- CH3COCH2Br
- Martonite
- Monobromoacetone
- Rcra waste number P017
- UN 1569
- «alpha»-Bromoacetone
- «alpha»-Bromopropanone
- 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.
- Ip : 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 | 0.4030 | Relay (1.0) Calculated Property | |
| ΔfG° | -140.22 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -180.00 ± 8.40 | kJ/mol | NIST |
| ΔfusH° | 10.41 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 43.46 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.73 | eV | NIST |
| log10WS | -0.30 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.970 | Crippen Calculated Property | |
| McVol | 72.200 | ml/mol | McGowan Calculated Property |
| Pc | 5296.96 | kPa | Joback Calculated Property |
| Inp | 751.00 | NIST | |
| Ip | 1030.00 | NIST | |
| Tboil | 403.08 | K | Relay (1.0) Calculated Property |
| Tc | 630.82 | K | Relay (1.0) Calculated Property |
| Tfus | 236.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.267 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 409.70 | K | 96.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [84.03; 172.19] | 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 | 1.57110e+01 | |||
| Coefficient B | 2.99020e-01 | |||
| Coefficient C | -1.92100e-04 | |||
| Coefficient D | 4.95600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 84.03 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 99.65 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 113.44 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 125.57 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 136.20 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 145.47 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 153.55 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 160.59 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 166.75 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 172.19 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0029117; 0.0003835] | Pa×s | [236.65; 412.90] |
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 | -1.05882e+01 | |||
| Coefficient B | 1.12389e+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. | 236.65 | |||
| Temperature range, max. | 412.90 | |||
| η | 0.0029117 | Pa×s | 236.65 | Calculated Property |
| η | 0.0020254 | Pa×s | 256.23 | Calculated Property |
| η | 0.0014834 | Pa×s | 275.82 | Calculated Property |
| η | 0.0011322 | Pa×s | 295.40 | Calculated Property |
| η | 0.0008937 | Pa×s | 314.98 | Calculated Property |
| η | 0.0007253 | Pa×s | 334.57 | Calculated Property |
| η | 0.0006023 | Pa×s | 354.15 | Calculated Property |
| η | 0.0005101 | Pa×s | 373.73 | Calculated Property |
| η | 0.0004391 | Pa×s | 393.32 | Calculated Property |
| η | 0.0003835 | Pa×s | 412.90 | Calculated Property |
Similar Compounds
Find more compounds similar to Bromoacetone.
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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