- InChI
- InChI=1S/C16H24BrNO/c1-4-5-10-18(11-9-13(2)3)16(19)14-7-6-8-15(17)12-14/h6-8,12-13H,4-5,9-11H2,1-3H3
- InChI Key
- OYBPTSWWAIRKJO-UHFFFAOYSA-N
- Formula
- C16H24BrNO
- SMILES
-
CCCCN(CCC(C)C)C(=O)c1cccc(Br)c
1 - Molecular Weight1
- 326.27
- 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).
- 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 | -253.97 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 37.23 | kJ/mol | Joback Calculated Property |
| IE | 8.41 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.738 | Crippen Calculated Property | |
| McVol | 241.590 | ml/mol | McGowan Calculated Property |
| Inp | [2677.00; 2677.00] |
|
|
| Inp | 2677.00 | NIST | |
| Inp | 2677.00 | NIST | |
| Tboil | 626.13 | K | Relay (1.0) Calculated Property |
| Tfus | 282.12 | 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 | [320.30; 759.88] | 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 | -2.80850e+01 | |||
| Coefficient B | 1.52546e+00 | |||
| Coefficient C | -9.79260e-04 | |||
| Coefficient D | 2.41760e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 320.30 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 399.73 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 469.73 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 531.06 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 584.49 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 630.78 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 670.70 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 705.02 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 734.49 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 759.88 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzamide, 3-bromo-N-butyl-N-3-methylbutyl-.
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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