- InChI
- InChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h8-11H,3-7,12-20H2,1-2H3/b9-8+,11-10+
- InChI Key
- QKVKDCGPQOJFNM-BNFZFUHLSA-N
- Formula
- C21H38O2
- SMILES
- CCCCCCC=CC=CCCCCCCCCCC(=O)OC
- Molecular Weight1
- 322.53
- CAS
- 56599-57-6
- Other Names
-
- Methyl 11,13-icosadienoate
- Methyl 11,13-eicosadienoate
- 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).
- Ip : 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 | 0.8732 | Relay (1.0) Calculated Property | |
| ΔfG° | -23.99 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -642.63 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 54.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 108.68 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.45 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.79 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.753 | Crippen Calculated Property | |
| McVol | 305.590 | ml/mol | McGowan Calculated Property |
| Pc | 1024.00 | kPa | Joback Calculated Property |
| Ip | [2583.00; 2583.00] |
|
|
| Ip | 2583.00 | NIST | |
| Ip | 2583.00 | NIST | |
| Tboil | 595.02 | K | Relay (1.0) Calculated Property |
| Tc | 788.17 | K | Relay (1.0) Calculated Property |
| Tfus | 312.35 | K | Relay (1.0) Calculated Property |
| Vc | 1.136 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [439.30; 1049.68] | 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 | -1.91560e+01 | |||
| Coefficient B | 1.98404e+00 | |||
| Coefficient C | -1.19160e-03 | |||
| Coefficient D | 2.76400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 439.30 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 545.85 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 640.68 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 724.66 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 798.67 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 863.57 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 920.26 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 969.58 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1012.44 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1049.68 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0019310; 0.0000738] | Pa×s | [358.60; 646.26] |
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 | -1.35838e+01 | |||
| Coefficient B | 2.63000e+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. | 358.60 | |||
| Temperature range, max. | 646.26 | |||
| η | 0.0019310 | Pa×s | 358.60 | Calculated Property |
| η | 0.0010595 | Pa×s | 390.56 | Calculated Property |
| η | 0.0006366 | Pa×s | 422.52 | Calculated Property |
| η | 0.0004109 | Pa×s | 454.49 | Calculated Property |
| η | 0.0002810 | Pa×s | 486.45 | Calculated Property |
| η | 0.0002013 | Pa×s | 518.41 | Calculated Property |
| η | 0.0001499 | Pa×s | 550.37 | Calculated Property |
| η | 0.0001154 | Pa×s | 582.34 | Calculated Property |
| η | 0.0000912 | Pa×s | 614.30 | Calculated Property |
| η | 0.0000738 | Pa×s | 646.26 | Calculated Property |
Similar Compounds
Find more compounds similar to 11,13-Eicosadienoic acid, methyl ester.
Sources
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