- InChI
- InChI=1S/C33H65N/c1-5-24-31(2)26-22-28-33(4)29-23-27-32(3)25-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-30-34/h31-33H,5-29H2,1-4H3
- InChI Key
- XMTRGLQNTSHQKR-UHFFFAOYSA-N
- Formula
- C33H65N
- SMILES
-
CCCC(C)CCCC(C)CCCC(C)CCCCCCCCC
CCCCCCCCC#N - Molecular Weight1
- 475.88
- 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).
- 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 | 1.2779 | Relay (1.0) Calculated Property | |
| ΔfG° | 352.84 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -648.10 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 72.16 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 157.95 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.59 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 12.191 | Crippen Calculated Property | |
| McVol | 477.210 | ml/mol | McGowan Calculated Property |
| Pc | 519.59 | kPa | Joback Calculated Property |
| Inp | [3466.00; 3466.00] |
|
|
| Inp | 3466.00 | NIST | |
| Inp | 3466.00 | NIST | |
| Tboil | 698.17 | K | Relay (1.0) Calculated Property |
| Tc | 911.85 | K | Relay (1.0) Calculated Property |
| Tfus | 290.79 | K | Relay (1.0) Calculated Property |
| Vc | 1.808 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [705.97; 1699.92] | 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 | -1.51550e+01 | |||
| Coefficient B | 3.09138e+00 | |||
| Coefficient C | -1.75000e-03 | |||
| Coefficient D | 3.73700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 705.97 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 876.03 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 1028.42 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 1164.33 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 1284.95 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 1391.45 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1485.02 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1566.83 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1638.07 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1699.92 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 18,22,26-Trimethyl-nonacosyl cyanide.
Sources
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