- InChI
- InChI=1S/C23H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h4-5,7-8,10-11,13-14,16-17,19-20H,3,6,9,12,15,18,21-22H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
- InChI Key
- VCDLWFYODNTQOT-JDPCYWKWSA-N
- Formula
- C23H34O2
- SMILES
-
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=
O)OC - Molecular Weight1
- 342.51
- CAS
- 2566-90-7
- Other Names
-
- (all-Z)-Methyl Docosa-4,7,10,13,16,19-hexaenoate
- Z,Z,Z,Z,Z,Z 4,7,10,13,16,19-docosahexaeneoate
- cis-4,7,10,13,16,19-Docosahexaenoic acid, methyl ester
- methyl Z,Z,Z,Z,Z,Z 4,7,10,13,16,19-docosahexaeneoate
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- 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 |
|---|---|---|---|
| ΔfG° | 390.18 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -59.53 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 59.32 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 131.80 ± 0.20 | kJ/mol | NIST |
| log10WS | -7.43 | Crippen Calculated Property | |
| logPoct/wat | 6.637 | Crippen Calculated Property | |
| McVol | 316.570 | ml/mol | McGowan Calculated Property |
| Pc | 1062.40 | kPa | Joback Calculated Property |
| Inp | 2470.70 | NIST | |
| Tboil | 826.89 | K | Joback Calculated Property |
| Tc | 1023.30 | K | Joback Calculated Property |
| Tfus | 390.65 | K | Joback Calculated Property |
| Vc | 1.228 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [942.27; 1040.72] | J/mol×K | [826.89; 1023.30] | 
|
| Cp,gas | 942.27 | J/mol×K | 826.89 | Joback Calculated Property |
| Cp,gas | 960.24 | J/mol×K | 859.62 | Joback Calculated Property |
| Cp,gas | 977.45 | J/mol×K | 892.36 | Joback Calculated Property |
| Cp,gas | 994.00 | J/mol×K | 925.09 | Joback Calculated Property |
| Cp,gas | 1010.00 | J/mol×K | 957.83 | Joback Calculated Property |
| Cp,gas | 1025.54 | J/mol×K | 990.56 | Joback Calculated Property |
| Cp,gas | 1040.72 | J/mol×K | 1023.30 | Joback Calculated Property |
| η | [0.0000211; 0.0008093] | Pa×s | [390.65; 826.89] |
|
| η | 0.0008093 | Pa×s | 390.65 | Joback Calculated Property |
| η | 0.0002734 | Pa×s | 463.36 | Joback Calculated Property |
| η | 0.0001240 | Pa×s | 536.06 | Joback Calculated Property |
| η | 0.0000679 | Pa×s | 608.77 | Joback Calculated Property |
| η | 0.0000423 | Pa×s | 681.48 | Joback Calculated Property |
| η | 0.0000289 | Pa×s | 754.18 | Joback Calculated Property |
| η | 0.0000211 | Pa×s | 826.89 | Joback Calculated Property |
| ΔvapH | 131.80 | kJ/mol | 298.15 | the vap... |
Similar Compounds
Find more compounds similar to 4,7,10,13,16,19-Docosahexaenoic acid, methyl ester, (all-Z)-.
Sources
- Crippen Method
- Crippen Method
- the vaporization enthaplies and vapor pressures of a series of unstaurated fatty acid methyl esters by correlation gas chromatography
- Joback Method
- McGowan Method
- NIST Webbook
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