- InChI
- InChI=1S/C16H22BrNO3/c1-2-3-4-5-11-21-15(19)9-10-18-16(20)13-7-6-8-14(17)12-13/h6-8,12H,2-5,9-11H2,1H3,(H,18,20)
- InChI Key
- XBRSHTBPAALARI-UHFFFAOYSA-N
- Formula
- C16H22BrNO3
- SMILES
-
CCCCCCOC(=O)CCNC(=O)c1cccc(Br)
c1 - Molecular Weight1
- 356.25
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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.
- 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 | -568.45 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 47.20 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 105.07 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.03 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.06 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.692 | Crippen Calculated Property | |
| McVol | 249.030 | ml/mol | McGowan Calculated Property |
| Pc | 1910.24 | kPa | Joback Calculated Property |
| Inp | 2574.00 | NIST | |
| Tboil | 646.77 | K | Relay (1.0) Calculated Property |
| Tfus | 306.62 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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 | [337.63; 766.31] | 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 | 8.48700e+00 | |||
| Coefficient B | 1.41702e+00 | |||
| Coefficient C | -8.17460e-04 | |||
| Coefficient D | 1.58260e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 337.63 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 414.49 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 482.88 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 543.29 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 596.23 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 642.19 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 681.68 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 715.20 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 743.24 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 766.31 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to «beta»-Alanine, N-(3-bromobenzoyl)-, hexyl ester.
Sources
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