- 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
- 340.59
- CAS
- 6064-90-0
- Other Names
-
- 21:0 Me ester
- Methyl heneicosanoate (C-21)
- Methyl henicosanoate
- methyl heneicosanoate
- methyl henicosaneate
- 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).
- 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).
- 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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- Ip : 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 |
|---|---|---|---|
| ω | 1.0332 | Relay (1.0) Calculated Property | |
| ΔfG° | -176.01 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -809.96 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 57.10 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 119.97 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.93 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.74 | Relay (1.0) Calculated Property | |
| logPoct/wat | 7.591 | Crippen Calculated Property | |
| McVol | 328.280 | ml/mol | McGowan Calculated Property |
| Pc | 904.52 | 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 | |
| Ip | [2716.00; 2748.00] |
|
|
| Ip | 2716.00 | NIST | |
| Ip | 2748.00 | NIST | |
| Tboil | 602.06 | K | Relay (1.0) Calculated Property |
| Tc | 793.84 | K | Relay (1.0) Calculated Property |
| Tfus | 317.35 | K | Relay (1.0) Calculated Property |
| Vc | 1.296 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| 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 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 |
| 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 |
|---|---|---|---|---|
| Cp,gas | [488.52; 1162.44] | 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 | 8.29900e+00 | |||
| Coefficient B | 2.03904e+00 | |||
| Coefficient C | -1.07840e-03 | |||
| Coefficient D | 1.93500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 488.52 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 603.26 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 706.61 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 799.18 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 881.57 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 954.41 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1018.31 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1073.87 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1121.71 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1162.44 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0019055; 0.0000897] | Pa×s | [380.03; 654.11] |
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 | -1.35563e+01 | |||
| Coefficient B | 2.77168e+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. | 380.03 | |||
| Temperature range, max. | 654.11 | |||
| η | 0.0019055 | Pa×s | 380.03 | Calculated Property |
| η | 0.0011093 | Pa×s | 410.48 | Calculated Property |
| η | 0.0006958 | Pa×s | 440.94 | Calculated Property |
| η | 0.0004636 | Pa×s | 471.39 | Calculated Property |
| η | 0.0003245 | Pa×s | 501.84 | Calculated Property |
| η | 0.0002366 | Pa×s | 532.29 | Calculated Property |
| η | 0.0001785 | Pa×s | 562.75 | Calculated Property |
| η | 0.0001386 | Pa×s | 593.20 | Calculated Property |
| η | 0.0001103 | Pa×s | 623.65 | Calculated Property |
| η | 0.0000897 | Pa×s | 654.11 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.68] | kPa | [547.76; 670.74] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| 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
- Cheméo Relay (1.0)
- 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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