- InChI
- InChI=1S/C4H7BrO/c1-2-4(6)3-5/h2-3H2,1H3
- InChI Key
- CCXQVBSQUQCEEO-UHFFFAOYSA-N
- Formula
- C4H7BrO
- SMILES
- CCC(=O)CBr
- Molecular Weight1
- 151.00
- Other Names
-
- 1-Bromo-2-butanone
- Bromomethyl ethyl ketone
- TL 819
- 1-bromobutanone
- 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).
- 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 | 0.4085 | Relay (1.0) Calculated Property | |
| ΔfG° | -131.80 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -223.10 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.00 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 42.60 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.54 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.89 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.360 | Crippen Calculated Property | |
| McVol | 86.290 | ml/mol | McGowan Calculated Property |
| Pc | 4627.70 | kPa | Joback Calculated Property |
| Tboil | 425.39 | K | Relay (1.0) Calculated Property |
| Tc | 632.90 | K | Relay (1.0) Calculated Property |
| Tfus | 300.38 | K | Relay (1.0) Calculated Property |
| Vc | 0.315 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [47.70; 49.90] | kJ/mol | [349.50; 375.00] | 
|
| ΔvapH | 47.70 | kJ/mol | 349.50 | NIST |
| ΔvapH | 49.90 | kJ/mol | 375.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 378.20 | K | 20.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [105.25; 223.78] | 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 | 1.48020e+01 | |||
| Coefficient B | 3.94020e-01 | |||
| Coefficient C | -2.46500e-04 | |||
| Coefficient D | 6.14600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 105.25 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 126.07 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 144.52 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 160.80 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 175.11 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 187.63 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 198.56 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 208.10 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 216.45 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 223.78 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0033149; 0.0003930] | Pa×s | [244.57; 427.68] |
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 | -1.06897e+01 | |||
| Coefficient B | 1.21805e+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. | 244.57 | |||
| Temperature range, max. | 427.68 | |||
| η | 0.0033149 | Pa×s | 244.57 | Calculated Property |
| η | 0.0022613 | Pa×s | 264.92 | Calculated Property |
| η | 0.0016290 | Pa×s | 285.26 | Calculated Property |
| η | 0.0012259 | Pa×s | 305.61 | Calculated Property |
| η | 0.0009559 | Pa×s | 325.95 | Calculated Property |
| η | 0.0007675 | Pa×s | 346.30 | Calculated Property |
| η | 0.0006314 | Pa×s | 366.65 | Calculated Property |
| η | 0.0005302 | Pa×s | 386.99 | Calculated Property |
| η | 0.0004531 | Pa×s | 407.34 | Calculated Property |
| η | 0.0003930 | Pa×s | 427.68 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.13; 101.09] | kPa | [279.40; 420.00] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.59885e+01 | |||
| Coefficient B | -4.34126e+03 | |||
| Coefficient C | -3.82680e+01 | |||
| Reference | Stull, 1947 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 279.40 | |||
| Temperature range, max. | 420.00 | |||
| Pvap | 0.13 | kPa | 279.40 | Calculated Property |
| Pvap | 0.40 | kPa | 295.02 | Calculated Property |
| Pvap | 1.05 | kPa | 310.64 | Calculated Property |
| Pvap | 2.50 | kPa | 326.27 | Calculated Property |
| Pvap | 5.42 | kPa | 341.89 | Calculated Property |
| Pvap | 10.91 | kPa | 357.51 | Calculated Property |
| Pvap | 20.58 | kPa | 373.13 | Calculated Property |
| Pvap | 36.68 | kPa | 388.76 | Calculated Property |
| Pvap | 62.22 | kPa | 404.38 | Calculated Property |
| Pvap | 101.09 | kPa | 420.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Butanone, 1-bromo-.
Sources
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