- 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).
- 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).
- 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 | 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 |
| 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 |
|---|---|---|---|---|
| Cp,gas | [1020.89; 1129.90] | J/mol×K | [761.18; 934.44] | 
|
| Cp,gas | 1020.89 | J/mol×K | 761.18 | Joback Calculated Property |
| Cp,gas | 1041.55 | J/mol×K | 790.06 | Joback Calculated Property |
| Cp,gas | 1061.18 | J/mol×K | 818.93 | Joback Calculated Property |
| Cp,gas | 1079.80 | J/mol×K | 847.81 | Joback Calculated Property |
| Cp,gas | 1097.44 | J/mol×K | 876.68 | Joback Calculated Property |
| Cp,gas | 1114.13 | J/mol×K | 905.56 | Joback Calculated Property |
| Cp,gas | 1129.90 | J/mol×K | 934.44 | Joback Calculated Property |
| η | [0.0000494; 0.0019055] | Pa×s | [380.03; 761.18] |
|
| η | 0.0019055 | Pa×s | 380.03 | Joback Calculated Property |
| η | 0.0006705 | Pa×s | 443.56 | Joback Calculated Property |
| η | 0.0003065 | Pa×s | 507.08 | Joback Calculated Property |
| η | 0.0001668 | Pa×s | 570.61 | Joback Calculated Property |
| η | 0.0001025 | Pa×s | 634.13 | Joback Calculated Property |
| η | 0.0000689 | Pa×s | 697.65 | Joback Calculated Property |
| η | 0.0000494 | Pa×s | 761.18 | Joback Calculated Property |
| 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 |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.68] | kPa | [547.76; 670.74] |
The Yaws Handbook of Vapor Pressure
|
| 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
- 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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