- InChI
- InChI=1S/C22H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-2/h3-21H2,1-2H3
- InChI Key
- AJRICDSAJQHDSD-UHFFFAOYSA-N
- Formula
- C22H44O2
- SMILES
- CCCCCCCCCCCCCCCCCCCCC(=O)OC
- Molecular Weight1
- 340.58
- CAS
- 6064-90-0
- Other Names
-
- 21:0 Me ester
- Methyl heneicosanoate
- Methyl heneicosanoate (C-21)
- Methyl henicosanoate
- methyl henicosaneate
- 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).
- ΔfusH : Enthalpy of fusion at a given temperature (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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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° | -99.56 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -742.21 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 55.52 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.72 | kJ/mol | Joback Calculated Property |
| log10WS | -7.89 | Crippen Calculated Property | |
| logPoct/wat | 7.591 | Crippen Calculated Property | |
| McVol | 328.280 | ml/mol | McGowan Calculated Property |
| Pc | 927.24 | kPa | Joback Calculated Property |
| Inp | [391.75; 2430.00] |
|
|
| Inp | 2410.00 | NIST | |
| Inp | 2415.00 | NIST | |
| Inp | 2414.00 | NIST | |
| Inp | 2410.00 | NIST | |
| Inp | 2430.00 | NIST | |
| Inp | 2428.80 | NIST | |
| Inp | 2430.00 | NIST | |
| Inp | 2409.00 | NIST | |
| Inp | Outlier 404.80 | NIST | |
| Inp | Outlier 391.75 | NIST | |
| Inp | 2428.80 | NIST | |
| Inp | 2430.00 | NIST | |
| I | [2716.00; 2748.00] |
|
|
| I | 2716.00 | NIST | |
| I | 2748.00 | NIST | |
| Tboil | 779.05 | K | Joback Calculated Property |
| Tc | 955.69 | K | Joback Calculated Property |
| Tfus | 409.86 | K | Joback Calculated Property |
| Vc | 1.292 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1031.01; 1139.78] | J/mol×K | [779.05; 955.69] |
|
| Cp,gas | 1031.01 | J/mol×K | 779.05 | Joback Calculated Property |
| Cp,gas | 1051.60 | J/mol×K | 808.49 | Joback Calculated Property |
| Cp,gas | 1071.17 | J/mol×K | 837.93 | Joback Calculated Property |
| Cp,gas | 1089.74 | J/mol×K | 867.37 | Joback Calculated Property |
| Cp,gas | 1107.35 | J/mol×K | 896.81 | Joback Calculated Property |
| Cp,gas | 1124.02 | J/mol×K | 926.25 | Joback Calculated Property |
| Cp,gas | 1139.78 | J/mol×K | 955.69 | Joback Calculated Property |
| η | [0.0000557; 0.0013386] | Pa×s | [409.86; 779.05] |
|
| η | 0.0013386 | Pa×s | 409.86 | Joback Calculated Property |
| η | 0.0005575 | Pa×s | 471.39 | Joback Calculated Property |
| η | 0.0002843 | Pa×s | 532.92 | Joback Calculated Property |
| η | 0.0001666 | Pa×s | 594.45 | Joback Calculated Property |
| η | 0.0001080 | Pa×s | 655.99 | Joback Calculated Property |
| η | 0.0000754 | Pa×s | 717.52 | Joback Calculated Property |
| η | 0.0000557 | Pa×s | 779.05 | Joback Calculated Property |
| ΔfusH | 75.10 | kJ/mol | 321.20 | NIST |
| ΔvapH | [95.60; 116.30] | kJ/mol | [298.00; 494.00] |
|
| ΔvapH | 116.30 | kJ/mol | 298.00 | A Compa... |
| ΔvapH | 95.60 | kJ/mol | 494.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 480.20 | K | 0.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.68] | kPa | [547.76; 670.74] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 2.18421e+01 | |||
| Coefficient B | -8.72175e+03 | |||
| Coefficient C | -1.43123e+02 | |||
| Temperature range, min. | 547.76 | |||
| Temperature range, max. | 670.74 | |||
| Pvap | 1.33 | kPa | 547.76 | Calculated Property |
| Pvap | 2.70 | kPa | 561.42 | Calculated Property |
| Pvap | 5.21 | kPa | 575.09 | Calculated Property |
| Pvap | 9.68 | kPa | 588.75 | Calculated Property |
| Pvap | 17.33 | kPa | 602.42 | Calculated Property |
| Pvap | 30.00 | kPa | 616.08 | Calculated Property |
| Pvap | 50.36 | kPa | 629.75 | Calculated Property |
| Pvap | 82.16 | kPa | 643.41 | Calculated Property |
| Pvap | 130.60 | kPa | 657.08 | Calculated Property |
| Pvap | 202.68 | kPa | 670.74 | Calculated Property |
Similar Compounds
Find more compounds similar to Heneicosanoic acid, methyl ester.
Sources
- Crippen Method
- Crippen Method
- A Comparison of Results by Correlation Gas Chromatography with Another Gas Chromatographic Retention Time Technique. The Effects of Retention Time Coincidence on Vaporization Enthalpy and Vapor Pressure
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.