- InChI
- InChI=1S/C21H41NO/c1-3-5-7-9-14-18-22(19-15-10-8-6-4-2)21(23)20-16-12-11-13-17-20/h20H,3-19H2,1-2H3
- InChI Key
- TYJVMSHKYADCAZ-UHFFFAOYSA-N
- Formula
- C21H41NO
- SMILES
- CCCCCCCN(CCCCCCC)C(=O)C1CCCCC1
- Molecular Weight1
- 323.56
- ω : Acentric Factor.
- 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).
- 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 | 0.8533 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -541.92 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 46.60 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 93.20 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 6.336 | Crippen Calculated Property | |
| McVol | 307.440 | ml/mol | McGowan Calculated Property |
| Pc | 1135.20 | kPa | Joback Calculated Property |
| Inp | [2334.00; 2334.00] |
|
|
| Inp | 2334.00 | NIST | |
| Inp | 2334.00 | NIST | |
| Tboil | 630.58 | K | Relay (1.0) Calculated Property |
| Tc | 845.25 | K | Relay (1.0) Calculated Property |
| Tfus | 300.60 | K | Relay (1.0) Calculated Property |
| Vc | 1.146 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, Ionization energy, 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 | [429.29; 1114.86] | 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 | -8.51380e+01 | |||
| Coefficient B | 2.21684e+00 | |||
| Coefficient C | -1.29350e-03 | |||
| Coefficient D | 2.76660e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 429.29 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 549.49 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 656.64 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 751.62 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 835.31 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 908.56 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 972.27 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1027.31 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1074.55 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1114.86 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Cyclohexanecarboxamide, N,N-diheptyl-.
Sources
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