- InChI
- InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)
- InChI Key
- CKDDRHZIAZRDBW-UHFFFAOYSA-N
- Formula
- C21H42O2
- SMILES
- CCCCCCCCCCCCCCCCCCCCC(=O)O
- Molecular Weight1
- 326.56
- CAS
- 2363-71-5
- Other Names
-
- henicosanoic acid
- n-Heneicosanoic 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).
- 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.
- 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 | 1.2157 | Relay (1.0) Calculated Property | |
| ΔfG° | -217.97 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -836.80 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 60.29 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 138.82 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.14 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.31 | Relay (1.0) Calculated Property | |
| logPoct/wat | 7.503 | Crippen Calculated Property | |
| McVol | 314.190 | ml/mol | McGowan Calculated Property |
| Pc | 1011.02 | kPa | Joback Calculated Property |
| Inp | 2463.20 | NIST | |
| Tboil | 621.65 | K | Relay (1.0) Calculated Property |
| Tc | 825.98 | K | Relay (1.0) Calculated Property |
| Tfus | 347.65 ± 2.00 | K | NIST |
| Vc | 1.238 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | 63.00 | kJ/mol | 346.70 | NIST |
| ΔvapH | 149.20 | kJ/mol | 298.00 | Vapor Pressures and Vaporization, Sublimation, and Fusion Enthalpies of Some Fatty Acids |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [464.59; 1113.52] | 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 | -1.16010e+01 | |||
| Coefficient B | 2.04962e+00 | |||
| Coefficient C | -1.19120e-03 | |||
| Coefficient D | 2.66700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 464.59 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 576.23 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 676.01 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 764.79 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 843.40 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 912.69 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 973.51 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1026.69 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1073.08 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1113.52 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0091063; 0.0001035] | Pa×s | [347.65; 708.32] |
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 | -1.34914e+01 | |||
| Coefficient B | 3.05674e+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. | 347.65 | |||
| Temperature range, max. | 708.32 | |||
| η | 0.0091063 | Pa×s | 347.65 | Calculated Property |
| η | 0.0036700 | Pa×s | 387.72 | Calculated Property |
| η | 0.0017536 | Pa×s | 427.80 | Calculated Property |
| η | 0.0009509 | Pa×s | 467.87 | Calculated Property |
| η | 0.0005679 | Pa×s | 507.95 | Calculated Property |
| η | 0.0003657 | Pa×s | 548.02 | Calculated Property |
| η | 0.0002501 | Pa×s | 588.10 | Calculated Property |
| η | 0.0001795 | Pa×s | 628.17 | Calculated Property |
| η | 0.0001341 | Pa×s | 668.24 | Calculated Property |
| η | 0.0001035 | Pa×s | 708.32 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [548.76; 702.67] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.87163e+01 | |||
| Coefficient B | -7.56794e+03 | |||
| Coefficient C | -1.38099e+02 | |||
| Temperature range, min. | 548.76 | |||
| Temperature range, max. | 702.67 | |||
| Pvap | 1.33 | kPa | 548.76 | Calculated Property |
| Pvap | 2.79 | kPa | 565.86 | Calculated Property |
| Pvap | 5.50 | kPa | 582.96 | Calculated Property |
| Pvap | 10.32 | kPa | 600.06 | Calculated Property |
| Pvap | 18.52 | kPa | 617.16 | Calculated Property |
| Pvap | 31.93 | kPa | 634.27 | Calculated Property |
| Pvap | 53.07 | kPa | 651.37 | Calculated Property |
| Pvap | 85.38 | kPa | 668.47 | Calculated Property |
| Pvap | 133.33 | kPa | 685.57 | Calculated Property |
| Pvap | 202.66 | kPa | 702.67 | Calculated Property |
Similar Compounds
Find more compounds similar to Heneicosanoic acid.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Vapor Pressures and Vaporization, Sublimation, and Fusion Enthalpies of Some Fatty Acids
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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