- InChI
- InChI=1S/C22H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h22H,2-21H2,1H3
- InChI Key
- ULCXRAFXRZTNRO-UHFFFAOYSA-N
- Formula
- C22H44O
- SMILES
- CCCCCCCCCCCCCCCCCCCCCC=O
- Molecular Weight1
- 324.58
- CAS
- 57402-36-5
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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 | 1.0059 | Relay (1.0) Calculated Property | |
| ΔfG° | 34.84 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -602.58 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 55.02 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 119.93 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.92 | eV | Relay (1.0) Calculated Property |
| log10WS | -8.08 | Relay (1.0) Calculated Property | |
| logPoct/wat | 8.007 | Crippen Calculated Property | |
| McVol | 322.410 | ml/mol | McGowan Calculated Property |
| Pc | 943.26 | kPa | Joback Calculated Property |
| Inp | [2408.00; 2434.00] |
|
|
| Inp | 2430.50 | NIST | |
| Inp | 2434.00 | NIST | |
| Inp | Outlier 2408.00 | NIST | |
| Inp | 2430.00 | NIST | |
| Inp | 2426.00 | NIST | |
| Inp | 2426.00 | NIST | |
| Inp | 2434.00 | NIST | |
| Tboil | 611.93 | K | Relay (1.0) Calculated Property |
| Tc | 804.66 | K | Relay (1.0) Calculated Property |
| Tfus | 332.03 | K | Relay (1.0) Calculated Property |
| Vc | 1.280 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [477.10; 1145.11] | 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 | -5.71000e+00 | |||
| Coefficient B | 2.06832e+00 | |||
| Coefficient C | -1.16600e-03 | |||
| Coefficient D | 2.48500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 477.10 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 591.08 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 693.30 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 784.52 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 865.54 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 937.15 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1000.12 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1055.25 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1103.31 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1145.11 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0023559; 0.0001437] | Pa×s | [379.70; 646.32] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.28314e+01 | |||
| Coefficient B | 2.57459e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 379.70 | |||
| Temperature range, max. | 646.32 | |||
| η | 0.0023559 | Pa×s | 379.70 | Calculated Property |
| η | 0.0014422 | Pa×s | 409.32 | Calculated Property |
| η | 0.0009434 | Pa×s | 438.95 | Calculated Property |
| η | 0.0006511 | Pa×s | 468.57 | Calculated Property |
| η | 0.0004696 | Pa×s | 498.20 | Calculated Property |
| η | 0.0003514 | Pa×s | 527.82 | Calculated Property |
| η | 0.0002711 | Pa×s | 557.44 | Calculated Property |
| η | 0.0002148 | Pa×s | 587.07 | Calculated Property |
| η | 0.0001740 | Pa×s | 616.69 | Calculated Property |
| η | 0.0001437 | Pa×s | 646.32 | Calculated Property |
Similar Compounds
Find more compounds similar to Docosanal.
Sources
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