- InChI
- InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)
- InChI Key
- UKMSUNONTOPOIO-UHFFFAOYSA-N
- Formula
- C22H44O2
- SMILES
- CCCCCCCCCCCCCCCCCCCCCC(=O)O
- Molecular Weight1
- 340.59
- CAS
- 112-85-6
- Other Names
-
- 1-Docosanoic acid
- Glycon B-70
- Hydrofol 2022-55
- Hydrofol Acid 560
- Hystrene 5522
- Hystrene 9022
- Prifrac 2989
- behenic acid
- n-docosanoic acid
- 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).
- 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.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry.
Do not hesitate to contact us for your projects.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 1.2505 | Relay (1.0) Calculated Property | |
| ΔfG° | -209.55 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -857.28 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 62.88 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 143.27 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.17 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.60 | Relay (1.0) Calculated Property | |
| logPoct/wat | 7.893 | Crippen Calculated Property | |
| McVol | 328.280 | ml/mol | McGowan Calculated Property |
| Pc | 952.01 | kPa | Joback Calculated Property |
| Inp | [2564.00; 2569.00] |
|
|
| Inp | 2567.00 | NIST | |
| Inp | 2564.00 | NIST | |
| Inp | 2569.00 | NIST | |
| Inp | 2564.00 | NIST | |
| Inp | 2567.00 | NIST | |
| Inp | 2564.00 | NIST | |
| Tboil | 627.93 | K | Relay (1.0) Calculated Property |
| Tc | 832.86 | K | Relay (1.0) Calculated Property |
| Tfus | [349.15; 353.20] | K |
|
| Tfus | 349.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 353.20 ± 1.50 | K | NIST |
| Ttriple | 340.90 | K | Vapor Pressures and Vaporization, Sublimation, and Fusion Enthalpies of Some Fatty Acids |
| Vc | 1.294 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔsubH | 193.00 ± 7.90 | kJ/mol | 344.60 | NIST |
| ΔvapH | 122.30 | kJ/mol | 486.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [485.81; 1165.11] | 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 | -1.25100e+01 | |||
| Coefficient B | 2.14462e+00 | |||
| Coefficient C | -1.24560e-03 | |||
| Coefficient D | 2.78600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 485.81 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 602.65 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 707.09 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 800.02 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 882.31 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 954.86 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1018.53 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1074.20 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1122.77 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1165.11 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0093175; 0.0000900] | Pa×s | [351.17; 727.25] |
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 | -1.36483e+01 | |||
| Coefficient B | 3.15090e+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. | 351.17 | |||
| Temperature range, max. | 727.25 | |||
| η | 0.0093175 | Pa×s | 351.17 | Calculated Property |
| η | 0.0035887 | Pa×s | 392.96 | Calculated Property |
| η | 0.0016605 | Pa×s | 434.75 | Calculated Property |
| η | 0.0008795 | Pa×s | 476.53 | Calculated Property |
| η | 0.0005161 | Pa×s | 518.32 | Calculated Property |
| η | 0.0003279 | Pa×s | 560.11 | Calculated Property |
| η | 0.0002219 | Pa×s | 601.89 | Calculated Property |
| η | 0.0001580 | Pa×s | 643.68 | Calculated Property |
| η | 0.0001172 | Pa×s | 685.46 | Calculated Property |
| η | 0.0000900 | Pa×s | 727.25 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [564.52; 711.00] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.97490e+01 | |||
| Coefficient B | -8.19218e+03 | |||
| Coefficient C | -1.43576e+02 | |||
| Temperature range, min. | 564.52 | |||
| Temperature range, max. | 711.00 | |||
| Pvap | 1.33 | kPa | 564.52 | Calculated Property |
| Pvap | 2.75 | kPa | 580.80 | Calculated Property |
| Pvap | 5.39 | kPa | 597.07 | Calculated Property |
| Pvap | 10.08 | kPa | 613.35 | Calculated Property |
| Pvap | 18.07 | kPa | 629.62 | Calculated Property |
| Pvap | 31.20 | kPa | 645.90 | Calculated Property |
| Pvap | 52.05 | kPa | 662.17 | Calculated Property |
| Pvap | 84.18 | kPa | 678.45 | Calculated Property |
| Pvap | 132.32 | kPa | 694.72 | Calculated Property |
| Pvap | 202.66 | kPa | 711.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Docosanoic acid.
Mixtures
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
- Physical properties of systems of interest to the edible oil industry: Viscosities and densities of model systems formed by (triacylglycerol + fatty acid + solvent)
- Phase Equilibria of Long-Chain Carboxylic Acids in Supercritical Propane
- Vapor Pressures and Vaporization, Sublimation, and Fusion Enthalpies of Some Fatty Acids
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
These property values are available through the Cheméo API. A free account gives you an access key.