- InChI
- InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
- InChI Key
- MBMBGCFOFBJSGT-KUBAVDMBSA-N
- Formula
- C22H32O2
- SMILES
-
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=
O)O - Molecular Weight1
- 328.49
- CAS
- 6217-54-5
- Other Names
-
- (all-Z)-4,7,10,13,16,19-Docosahexaenoic acid
- 4,7,10,13,16,19-Docosahexaenoic acid
- 4,7,10,13,16,19-Docosahexaenoic acid, (4Z,7Z,10Z,13Z,16Z,19Z)-
- 4,7,10,13,16,19-Docosahexaenoic acid, (all cis)-
- 4-cis,7-cis,10-cis,13-cis,16-cis,19-cis-Docosahexaenoic acid
- AquaGrow Advantage
- Cervonic acid
- DHA
- Docosahexaenoic acid
- Martek DHA HM
- Ropufa 60
- cis-4,7,10,13,16,19-Docosahexaenoic acid
- cis-4,7,10,13,16,19-Docosahexanoic acid
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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 | 0.7387 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -490.16 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 64.09 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 143.55 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.39 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.53 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.549 | Crippen Calculated Property | |
| McVol | 302.480 | ml/mol | McGowan Calculated Property |
| Pc | 1165.63 | kPa | Joback Calculated Property |
| Inp | [2520.90; 2520.90] |
|
|
| Inp | 2520.90 | NIST | |
| Inp | 2520.90 | NIST | |
| Tboil | 630.05 | K | Relay (1.0) Calculated Property |
| Tc | 834.35 | K | Relay (1.0) Calculated Property |
| Tfus | 334.64 | K | Relay (1.0) Calculated Property |
| Vc | 0.966 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [921.71; 1017.38] | J/mol×K | [873.43; 1078.49] |
|
| Cp,gas | 921.71 | J/mol×K | 873.43 | Joback Calculated Property |
| Cp,gas | 938.46 | J/mol×K | 907.61 | Joback Calculated Property |
| Cp,gas | 954.71 | J/mol×K | 941.78 | Joback Calculated Property |
| Cp,gas | 970.59 | J/mol×K | 975.96 | Joback Calculated Property |
| Cp,gas | 986.24 | J/mol×K | 1010.13 | Joback Calculated Property |
| Cp,gas | 1001.79 | J/mol×K | 1044.31 | Joback Calculated Property |
| Cp,gas | 1017.38 | J/mol×K | 1078.49 | Joback Calculated Property |
| η | [0.0000213; 0.0004222] | Pa×s | [467.82; 873.43] |
|
| η | 0.0004222 | Pa×s | 467.82 | Joback Calculated Property |
| η | 0.0001875 | Pa×s | 535.42 | Joback Calculated Property |
| η | 0.0000999 | Pa×s | 603.02 | Joback Calculated Property |
| η | 0.0000604 | Pa×s | 670.62 | Joback Calculated Property |
| η | 0.0000400 | Pa×s | 738.23 | Joback Calculated Property |
| η | 0.0000285 | Pa×s | 805.83 | Joback Calculated Property |
| η | 0.0000213 | Pa×s | 873.43 | Joback Calculated Property |
| ΔvapH | 162.90 | kJ/mol | 298.15 | Vaporization, Sublimation and Fusion Enthalpies of Some Saturated and Unsaturated Long Chain Fatty Acids by Correlation Gas Chromatography |
Similar Compounds
Find more compounds similar to Doconexent.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Vaporization, Sublimation and Fusion Enthalpies of Some Saturated and Unsaturated Long Chain Fatty Acids by Correlation Gas Chromatography
- Joback Method
- McGowan Method
- NIST Webbook
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