- InChI
- InChI=1S/C11H13BrO/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8H,2-4H2,1H3
- InChI Key
- STYJKBMRWQQJIS-UHFFFAOYSA-N
- Formula
- C11H13BrO
- SMILES
- CCCCC(=O)c1ccc(Br)cc1
- Molecular Weight1
- 241.12
- CAS
- 7295-44-5
- Other Names
-
- 1-(4-Bromophenyl)-1-pentanone
- 4'-Bromovalerophenone
- Valerophenone, 4'-bromo-
- p-Bromophenyl butyl ketone
- p-Bromovalerophenone
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -156.45 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.78 | kJ/mol | Joback Calculated Property |
| IE | 9.15 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.822 | Crippen Calculated Property | |
| McVol | 161.160 | ml/mol | McGowan Calculated Property |
| Tboil | 560.99 | K | Relay (1.0) Calculated Property |
| Tfus | 308.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 441.70 | K | 2.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [199.04; 463.35] | 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 | -1.11670e+01 | |||
| Coefficient B | 9.20620e-01 | |||
| Coefficient C | -5.91460e-04 | |||
| Coefficient D | 1.45360e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 199.04 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 246.94 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 289.13 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 326.08 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 358.24 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 386.08 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 410.05 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 430.61 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 448.22 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 463.35 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0046503; 0.0002746] | Pa×s | [308.15; 580.25] |
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 | -1.14047e+01 | |||
| Coefficient B | 1.85933e+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. | 308.15 | |||
| Temperature range, max. | 580.25 | |||
| η | 0.0046503 | Pa×s | 308.15 | Calculated Property |
| η | 0.0027124 | Pa×s | 338.38 | Calculated Property |
| η | 0.0017283 | Pa×s | 368.62 | Calculated Property |
| η | 0.0011792 | Pa×s | 398.85 | Calculated Property |
| η | 0.0008490 | Pa×s | 429.08 | Calculated Property |
| η | 0.0006383 | Pa×s | 459.32 | Calculated Property |
| η | 0.0004971 | Pa×s | 489.55 | Calculated Property |
| η | 0.0003986 | Pa×s | 519.79 | Calculated Property |
| η | 0.0003274 | Pa×s | 550.02 | Calculated Property |
| η | 0.0002746 | Pa×s | 580.25 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Pentanone, 1-(4-bromophenyl)-.
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)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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