- InChI
- InChI=1S/C15H13BrO3/c1-18-14-7-3-5-12(9-14)15(17)19-10-11-4-2-6-13(16)8-11/h2-9H,10H2,1H3
- InChI Key
- IWJSJNNRJBUJAB-UHFFFAOYSA-N
- Formula
- C15H13BrO3
- SMILES
-
COc1cccc(C(=O)OCc2cccc(Br)c2)c
1 - Molecular Weight1
- 321.17
- 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).
- 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).
- 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.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -283.22 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 32.75 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 98.51 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.34 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.815 | Crippen Calculated Property | |
| McVol | 205.500 | ml/mol | McGowan Calculated Property |
| Inp | [2343.00; 2343.00] |
|
|
| Inp | 2343.00 | NIST | |
| Inp | 2343.00 | NIST | |
| Tboil | 639.28 | K | Relay (1.0) Calculated Property |
| Tfus | 307.47 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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 | [260.00; 585.74] | 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 | 9.14100e+00 | |||
| Coefficient B | 1.07222e+00 | |||
| Coefficient C | -5.86320e-04 | |||
| Coefficient D | 9.07000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 260.00 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 319.10 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 371.80 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 418.40 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 459.17 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 494.40 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 524.39 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 549.42 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 569.77 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 585.74 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0006629; 0.0001065] | Pa×s | [461.05; 698.02] |
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 | -1.27060e+01 | |||
| Coefficient B | 2.48375e+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. | 461.05 | |||
| Temperature range, max. | 698.02 | |||
| η | 0.0006629 | Pa×s | 461.05 | Calculated Property |
| η | 0.0004955 | Pa×s | 487.38 | Calculated Property |
| η | 0.0003816 | Pa×s | 513.71 | Calculated Property |
| η | 0.0003015 | Pa×s | 540.04 | Calculated Property |
| η | 0.0002434 | Pa×s | 566.37 | Calculated Property |
| η | 0.0002003 | Pa×s | 592.70 | Calculated Property |
| η | 0.0001676 | Pa×s | 619.03 | Calculated Property |
| η | 0.0001423 | Pa×s | 645.36 | Calculated Property |
| η | 0.0001224 | Pa×s | 671.69 | Calculated Property |
| η | 0.0001065 | Pa×s | 698.02 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Methoxybenzoic acid, 3-bromobenzyl 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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