- InChI
- InChI=1S/C11H14BrNO/c1-3-13(11(14)8-12)10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3
- InChI Key
- WWKAAGOKISIPBT-UHFFFAOYSA-N
- Formula
- C11H14BrNO
- SMILES
- CCN(C(=O)CBr)c1cccc(C)c1
- Molecular Weight1
- 256.14
- 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 | -160.08 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.80 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 76.18 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.31 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.743 | Crippen Calculated Property | |
| McVol | 171.140 | ml/mol | McGowan Calculated Property |
| Inp | [1681.00; 1681.00] |
|
|
| Inp | 1681.00 | NIST | |
| Inp | 1681.00 | NIST | |
| Tboil | 589.79 | K | Relay (1.0) Calculated Property |
| Tfus | 325.03 | 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 | [214.55; 501.38] | 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 | -2.18580e+01 | |||
| Coefficient B | 1.04454e+00 | |||
| Coefficient C | -7.04060e-04 | |||
| Coefficient D | 1.82760e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 214.55 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 267.65 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 314.10 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 354.46 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 389.33 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 419.27 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 444.87 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 466.71 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 485.35 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 501.38 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Bromoacetamide, N-ethyl-N-(3-methylphenyl)-.
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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