- InChI
- InChI=1S/C22H36BrNO/c1-3-5-7-9-11-13-19-24(18-12-10-8-6-4-2)22(25)20-14-16-21(23)17-15-20/h14-17H,3-13,18-19H2,1-2H3
- InChI Key
- VYAVCDCQQZKTTJ-UHFFFAOYSA-N
- Formula
- C22H36BrNO
- SMILES
-
CCCCCCCCN(CCCCCCC)C(=O)c1ccc(B
r)cc1 - Molecular Weight1
- 410.43
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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 |
|---|---|---|---|
| ΔfusH° | 56.29 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 109.88 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.37 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 7.222 | Crippen Calculated Property | |
| McVol | 326.130 | ml/mol | McGowan Calculated Property |
| Inp | 2739.00 | NIST | |
| Tboil | 675.85 | K | Relay (1.0) Calculated Property |
| Tfus | 303.70 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation 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 | [447.90; 1068.88] | 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 | -3.18570e+01 | |||
| Coefficient B | 2.08954e+00 | |||
| Coefficient C | -1.30246e-03 | |||
| Coefficient D | 3.13660e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 447.90 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 558.25 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 655.95 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 741.99 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 817.36 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 883.05 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 940.05 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 989.37 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1031.98 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1068.88 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzamide, N-heptyl-N-octyl-4-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
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