- InChI
- InChI=1S/C16H15BrO2/c1-2-6-12-7-3-4-10-15(12)19-16(18)13-8-5-9-14(17)11-13/h3-5,7-11H,2,6H2,1H3
- InChI Key
- RIIYRMCUWXNAOB-UHFFFAOYSA-N
- Formula
- C16H15BrO2
- SMILES
- CCCc1ccccc1OC(=O)c1cccc(Br)c1
- Molecular Weight1
- 319.19
- 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -209.33 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.15 | kJ/mol | Joback Calculated Property |
| IE | 8.49 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.621 | Crippen Calculated Property | |
| McVol | 213.720 | ml/mol | McGowan Calculated Property |
| Inp | [2195.00; 2195.00] |
|
|
| Inp | 2195.00 | NIST | |
| Inp | 2195.00 | NIST | |
| Tboil | 635.41 | K | Relay (1.0) Calculated Property |
| Tfus | 306.61 | K | Relay (1.0) Calculated Property |
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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [265.81; 618.83] | 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 | -1.72680e+01 | |||
| Coefficient B | 1.23042e+00 | |||
| Coefficient C | -7.51720e-04 | |||
| Coefficient D | 1.57400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 265.81 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 330.91 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 388.38 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 438.72 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 482.42 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 519.98 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 551.91 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 578.69 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 600.84 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 618.83 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0008512; 0.0001229] | Pa×s | [450.09; 697.49] |
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 | -1.25252e+01 | |||
| Coefficient B | 2.45582e+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. | 450.09 | |||
| Temperature range, max. | 697.49 | |||
| η | 0.0008512 | Pa×s | 450.09 | Calculated Property |
| η | 0.0006218 | Pa×s | 477.58 | Calculated Property |
| η | 0.0004700 | Pa×s | 505.07 | Calculated Property |
| η | 0.0003657 | Pa×s | 532.56 | Calculated Property |
| η | 0.0002916 | Pa×s | 560.04 | Calculated Property |
| η | 0.0002375 | Pa×s | 587.53 | Calculated Property |
| η | 0.0001970 | Pa×s | 615.02 | Calculated Property |
| η | 0.0001661 | Pa×s | 642.51 | Calculated Property |
| η | 0.0001420 | Pa×s | 670.00 | Calculated Property |
| η | 0.0001229 | Pa×s | 697.49 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Bromobenzoic acid, 2-propylphenyl ester.
Sources
- 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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