- InChI
- InChI=1S/C17H20BrNO/c18-14-1-3-15(4-2-14)19-16(20)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H,19,20)
- InChI Key
- QBJMRSCAECWAKC-UHFFFAOYSA-N
- Formula
- C17H20BrNO
- SMILES
-
O=C(Nc1ccc(Br)cc1)C12CC3CC(CC(
C3)C1)C2 - Molecular Weight1
- 334.25
- CAS
- 121768-29-4
- Other Names
-
- 1-Adamantanecarboxamide, N-(4-bromophenyl)-
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5861 | Relay (... Calculated Property | |
| ΔfG° | 326.78 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -210.58 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 32.50 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 99.46 | kJ/mol | Relay (... Calculated Property |
| IE | 8.22 | eV | Relay (... Calculated Property |
| log10WS | -5.83 | Relay (... Calculated Property | |
| logPoct/wat | 4.604 | Crippen Calculated Property | |
| McVol | 223.100 | ml/mol | McGowan Calculated Property |
| Pc | 2597.78 | kPa | Joback Calculated Property |
| Inp | 2668.00 | NIST | |
| Tboil | 671.07 | K | Relay (... Calculated Property |
| Tc | 985.66 | K | Relay (... Calculated Property |
| Tfus | 515.57 | K | Relay (... Calculated Property |
| Vc | 0.789 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [681.81; 796.50] | J/mol×K | [810.28; 1066.94] | 
|
| Cp,gas | 681.81 | J/mol×K | 810.28 | Joback Calculated Property |
| Cp,gas | 700.64 | J/mol×K | 853.06 | Joback Calculated Property |
| Cp,gas | 719.11 | J/mol×K | 895.83 | Joback Calculated Property |
| Cp,gas | 737.57 | J/mol×K | 938.61 | Joback Calculated Property |
| Cp,gas | 756.38 | J/mol×K | 981.38 | Joback Calculated Property |
| Cp,gas | 775.91 | J/mol×K | 1024.16 | Joback Calculated Property |
| Cp,gas | 796.50 | J/mol×K | 1066.94 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Adamantane-1-carboxamide, N-(4-bromophenyl)-.
Sources
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