- InChI
- InChI=1S/C12H16BrNO/c1-4-14(12(15)10(3)13)11-7-5-6-9(2)8-11/h5-8,10H,4H2,1-3H3
- InChI Key
- GZVOTXLLNZDDPZ-UHFFFAOYSA-N
- Formula
- C12H16BrNO
- SMILES
- CCN(C(=O)C(C)Br)c1cccc(C)c1
- Molecular Weight1
- 270.17
- 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).
- 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 | -169.96 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.87 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.53 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.20 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.131 | Crippen Calculated Property | |
| McVol | 185.230 | ml/mol | McGowan Calculated Property |
| Inp | [1665.00; 1665.00] |
|
|
| Inp | 1665.00 | NIST | |
| Inp | 1665.00 | NIST | |
| Tboil | 580.19 | K | Relay (1.0) Calculated Property |
| Tfus | 346.02 | 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 | [235.45; 553.51] | 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 | -2.44490e+01 | |||
| Coefficient B | 1.14546e+00 | |||
| Coefficient C | -7.61660e-04 | |||
| Coefficient D | 1.94160e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 235.45 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 294.06 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 345.42 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 390.14 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 428.85 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 462.14 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 490.64 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 514.96 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 535.71 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 553.51 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Propanamide, N-ethyl-N-(3-methylphenyl)-2-bromo-.
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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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