- 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° | -139.80 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -836.80 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 55.83 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 139.18 | 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 | 1054.83 | kPa | Joback Calculated Property |
| Inp | 2463.20 | NIST | |
| Tboil | 621.65 | K | Relay (1.0) Calculated Property |
| Tc | 822.10 | K | Relay (1.0) Calculated Property |
| Tfus | 347.65 ± 2.00 | K | NIST |
| Vc | 1.230 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1016.16; 1115.55] | J/mol×K | [825.93; 1011.18] | 
|
| Cp,gas | 1016.16 | J/mol×K | 825.93 | Joback Calculated Property |
| Cp,gas | 1035.04 | J/mol×K | 856.80 | Joback Calculated Property |
| Cp,gas | 1052.93 | J/mol×K | 887.68 | Joback Calculated Property |
| Cp,gas | 1069.89 | J/mol×K | 918.55 | Joback Calculated Property |
| Cp,gas | 1085.95 | J/mol×K | 949.43 | Joback Calculated Property |
| Cp,gas | 1101.16 | J/mol×K | 980.30 | Joback Calculated Property |
| Cp,gas | 1115.55 | J/mol×K | 1011.18 | Joback Calculated Property |
| η | [0.0000141; 0.0013730] | Pa×s | [437.18; 825.93] |
|
| η | 0.0013730 | Pa×s | 437.18 | Joback Calculated Property |
| η | 0.0003911 | Pa×s | 501.97 | Joback Calculated Property |
| η | 0.0001484 | Pa×s | 566.76 | Joback Calculated Property |
| η | 0.0000687 | Pa×s | 631.55 | Joback Calculated Property |
| η | 0.0000367 | Pa×s | 696.35 | Joback Calculated Property |
| η | 0.0000218 | Pa×s | 761.14 | Joback Calculated Property |
| η | 0.0000141 | Pa×s | 825.93 | Joback Calculated Property |
| 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 |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [548.76; 702.67] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| 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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