- InChI
- InChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h4H,2-3,5-20H2,1H3
- InChI Key
- HPCIWDZYMSZAEZ-UHFFFAOYSA-N
- Formula
- C21H40O2
- SMILES
- C=CCOC(=O)CCCCCCCCCCCCCCCCC
- Molecular Weight1
- 324.54
- CAS
- 6289-31-2
- Other Names
-
- Stearic acid, allyl ester
- Allyl stearate
- 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 | 0.9666 | Relay (1.0) Calculated Property | |
| ΔfG° | -96.59 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -685.07 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 53.23 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 103.83 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.76 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.10 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.977 | Crippen Calculated Property | |
| McVol | 309.890 | ml/mol | McGowan Calculated Property |
| Pc | 984.55 | kPa | Joback Calculated Property |
| Inp | [2251.00; 2251.00] |
|
|
| Inp | 2251.00 | NIST | |
| Inp | 2251.00 | NIST | |
| Tboil | 620.69 | K | Relay (1.0) Calculated Property |
| Tc | 791.87 | K | Relay (1.0) Calculated Property |
| Tfus | 287.95 | K | Relay (1.0) Calculated Property |
| Vc | 1.185 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [457.50; 1082.34] | 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 | 6.21700e+00 | |||
| Coefficient B | 1.92402e+00 | |||
| Coefficient C | -1.04690e-03 | |||
| Coefficient D | 1.99000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 457.50 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 564.68 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 660.95 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 746.94 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 823.29 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 890.61 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 949.55 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1000.74 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1044.79 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1082.34 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0021326; 0.0001063] | Pa×s | [367.00; 634.22] |
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 | -1.32686e+01 | |||
| Coefficient B | 2.61236e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 367.00 | |||
| Temperature range, max. | 634.22 | |||
| η | 0.0021326 | Pa×s | 367.00 | Calculated Property |
| η | 0.0012518 | Pa×s | 396.69 | Calculated Property |
| η | 0.0007914 | Pa×s | 426.38 | Calculated Property |
| η | 0.0005311 | Pa×s | 456.07 | Calculated Property |
| η | 0.0003742 | Pa×s | 485.76 | Calculated Property |
| η | 0.0002745 | Pa×s | 515.46 | Calculated Property |
| η | 0.0002083 | Pa×s | 545.15 | Calculated Property |
| η | 0.0001626 | Pa×s | 574.84 | Calculated Property |
| η | 0.0001301 | Pa×s | 604.53 | Calculated Property |
| η | 0.0001063 | Pa×s | 634.22 | Calculated Property |
Similar Compounds
Find more compounds similar to Octadecanoic acid, 2-propenyl ester.
Sources
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