- InChI
- InChI=1S/C24H48O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h3-23H2,1-2H3
- InChI Key
- JIZCYLOUIAIZHQ-UHFFFAOYSA-N
- Formula
- C24H48O2
- SMILES
- CCCCCCCCCCCCCCCCCCCCCC(=O)OCC
- Molecular Weight1
- 368.64
- CAS
- 5908-87-2
- Other Names
-
- Ethyl behenoate
- Ethyl docosanoate
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- 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).
- ΔsubH : Enthalpy of sublimation 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 | 1.1024 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -15196.00 ± 1.00 | kJ/mol | NIST |
| ΔfG° | -159.17 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -863.56 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 62.28 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 122.45 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.88 | eV | Relay (1.0) Calculated Property |
| log10WS | -8.21 | Relay (1.0) Calculated Property | |
| logPoct/wat | 8.371 | Crippen Calculated Property | |
| McVol | 356.460 | ml/mol | McGowan Calculated Property |
| Pc | 808.45 | kPa | Joback Calculated Property |
| Inp | [2573.00; 2596.00] |
|
|
| Inp | 2576.00 | NIST | |
| Inp | 2596.00 | NIST | |
| Inp | 2593.50 | NIST | |
| Inp | 2576.00 | NIST | |
| Inp | 2573.00 | NIST | |
| Inp | 2596.00 | NIST | |
| Inp | 2593.50 | NIST | |
| Ip | [2883.00; 2883.00] |
|
|
| Ip | 2883.00 | NIST | |
| Ip | 2883.00 | NIST | |
| Tboil | 617.72 | K | Relay (1.0) Calculated Property |
| Tc | 804.89 | K | Relay (1.0) Calculated Property |
| Tfus | 323.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 1.411 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | [19.16; 77.82] | kJ/mol | [321.00; 321.00] |
|
| ΔfusH | 19.16 | kJ/mol | 321.00 | NIST |
| ΔfusH | 77.82 | kJ/mol | 321.00 | NIST |
| ΔsubH | 196.50 | kJ/mol | 315.50 | NIST |
| ΔvapH | 127.50 | kJ/mol | 335.50 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 514.20 | K | 1.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [530.95; 1265.62] | 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 | 6.48100e+00 | |||
| Coefficient B | 2.22904e+00 | |||
| Coefficient C | -1.18720e-03 | |||
| Coefficient D | 2.17300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 530.95 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 656.10 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 768.77 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 869.64 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 959.40 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 1038.74 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1108.34 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1168.90 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1221.10 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1265.62 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0089569; 0.0000680] | Pa×s | [323.15; 691.62] |
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 | -1.38752e+01 | |||
| Coefficient B | 2.96000e+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. | 323.15 | |||
| Temperature range, max. | 691.62 | |||
| η | 0.0089569 | Pa×s | 323.15 | Calculated Property |
| η | 0.0031977 | Pa×s | 364.09 | Calculated Property |
| η | 0.0014059 | Pa×s | 405.03 | Calculated Property |
| η | 0.0007188 | Pa×s | 445.97 | Calculated Property |
| η | 0.0004114 | Pa×s | 486.91 | Calculated Property |
| η | 0.0002567 | Pa×s | 527.85 | Calculated Property |
| η | 0.0001715 | Pa×s | 568.80 | Calculated Property |
| η | 0.0001209 | Pa×s | 609.74 | Calculated Property |
| η | 0.0000891 | Pa×s | 650.68 | Calculated Property |
| η | 0.0000680 | Pa×s | 691.62 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.61] | kPa | [596.00; 686.82] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 2.91277e+01 | |||
| Coefficient B | -1.24178e+04 | |||
| Coefficient C | -1.65424e+02 | |||
| Temperature range, min. | 596.00 | |||
| Temperature range, max. | 686.82 | |||
| Pvap | 1.33 | kPa | 596.00 | Calculated Property |
| Pvap | 2.58 | kPa | 606.09 | Calculated Property |
| Pvap | 4.85 | kPa | 616.18 | Calculated Property |
| Pvap | 8.87 | kPa | 626.27 | Calculated Property |
| Pvap | 15.79 | kPa | 636.36 | Calculated Property |
| Pvap | 27.46 | kPa | 646.46 | Calculated Property |
| Pvap | 46.68 | kPa | 656.55 | Calculated Property |
| Pvap | 77.66 | kPa | 666.64 | Calculated Property |
| Pvap | 126.63 | kPa | 676.73 | Calculated Property |
| Pvap | 202.61 | kPa | 686.82 | Calculated Property |
Similar Compounds
Find more compounds similar to Docosanoic acid, ethyl ester.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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