- InChI
- InChI=1S/C21H28N2O/c1-17(2)15-21(24)23(16-18-9-4-3-5-10-18)20-13-7-6-11-19(20)12-8-14-22/h3-5,9-10,13,17,19H,6-8,11-12,15-16H2,1-2H3
- InChI Key
- LTQZBXHZGZZBRE-UHFFFAOYSA-N
- Formula
- C21H28N2O
- SMILES
-
CC(C)CC(=O)N(Cc1ccccc1)C1=CCCC
C1CCC#N - Molecular Weight1
- 324.46
- CAS
- 85019-64-3
- 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).
- 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 | 0.7334 | Relay (1.0) Calculated Property | |
| ΔfG° | 395.73 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -81.72 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 39.46 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 102.22 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.25 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.81 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.049 | Crippen Calculated Property | |
| McVol | 280.760 | ml/mol | McGowan Calculated Property |
| Pc | 1442.44 | kPa | Joback Calculated Property |
| Tboil | 663.38 | K | Relay (1.0) Calculated Property |
| Tc | 938.48 | K | Relay (1.0) Calculated Property |
| Tfus | 364.85 | K | Relay (1.0) Calculated Property |
| Vc | 0.973 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [898.73; 977.73] | J/mol×K | [898.20; 1125.82] | 
|
| Cp,gas | 898.73 | J/mol×K | 898.20 | Joback Calculated Property |
| Cp,gas | 914.81 | J/mol×K | 936.14 | Joback Calculated Property |
| Cp,gas | 929.60 | J/mol×K | 974.07 | Joback Calculated Property |
| Cp,gas | 943.20 | J/mol×K | 1012.01 | Joback Calculated Property |
| Cp,gas | 955.69 | J/mol×K | 1049.95 | Joback Calculated Property |
| Cp,gas | 967.17 | J/mol×K | 1087.88 | Joback Calculated Property |
| Cp,gas | 977.73 | J/mol×K | 1125.82 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1-(N-Benzyl-N-3-methylbutanoyl)amino-6-(2-cyanoethyl)cyclohexene.
Sources
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