- InChI
- InChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11,13-14H,3-6,9,12,15-20H2,1-2H3/b8-7+,11-10+,14-13+
- InChI Key
- QHATYOWJCAQINT-SPOHZTNBSA-N
- Formula
- C21H36O2
- SMILES
-
CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(
=O)OC - Molecular Weight1
- 320.52
- 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 | 0.7377 | Relay (1.0) Calculated Property | |
| ΔfG° | 56.23 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -540.47 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 55.12 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 116.96 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.56 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.49 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.529 | Crippen Calculated Property | |
| McVol | 301.290 | ml/mol | McGowan Calculated Property |
| Pc | 1058.95 | kPa | Joback Calculated Property |
| Inp | [2249.00; 2249.00] |
|
|
| Inp | 2249.00 | NIST | |
| Inp | 2249.00 | NIST | |
| Inp | 2249.00 | NIST | |
| Tboil | 594.24 | K | Relay (1.0) Calculated Property |
| Tc | 782.95 | K | Relay (1.0) Calculated Property |
| Tfus | 272.98 | K | Relay (1.0) Calculated Property |
| Vc | 1.056 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [425.30; 1019.10] | 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 | -3.33380e+01 | |||
| Coefficient B | 2.00404e+00 | |||
| Coefficient C | -1.27540e-03 | |||
| Coefficient D | 3.23800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 425.30 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 530.36 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 623.26 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 705.02 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 776.67 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 839.24 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 893.74 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 941.20 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 982.65 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1019.10 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0018293; 0.0000627] | Pa×s | [353.52; 651.72] |
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 | -1.36761e+01 | |||
| Coefficient B | 2.60624e+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. | 353.52 | |||
| Temperature range, max. | 651.72 | |||
| η | 0.0018293 | Pa×s | 353.52 | Calculated Property |
| η | 0.0009726 | Pa×s | 386.65 | Calculated Property |
| η | 0.0005713 | Pa×s | 419.79 | Calculated Property |
| η | 0.0003628 | Pa×s | 452.92 | Calculated Property |
| η | 0.0002451 | Pa×s | 486.05 | Calculated Property |
| η | 0.0001740 | Pa×s | 519.18 | Calculated Property |
| η | 0.0001288 | Pa×s | 552.32 | Calculated Property |
| η | 0.0000986 | Pa×s | 585.45 | Calculated Property |
| η | 0.0000777 | Pa×s | 618.58 | Calculated Property |
| η | 0.0000627 | Pa×s | 651.72 | Calculated Property |
Similar Compounds
Find more compounds similar to 8,11,14-Eicosatrienoic acid, methyl ester.
Sources
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