- InChI
- InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-
- InChI Key
- DPUOLQHDNGRHBS-KTKRTIGZSA-N
- Formula
- C22H42O2
- SMILES
- CCCCCCCCC=CCCCCCCCCCCCC(=O)O
- Molecular Weight1
- 338.57
- CAS
- 112-86-7
- Other Names
-
- (13Z)-13-docosenoic acid
- (Z)-13-Docosenoic acid
- (Z)-docos-13-enoic acid
- 13-Docosenoic acid, (Z)-
- 13-docosenoic acid (Z)
- Prifrac 2990
- cis-13-docosenoic acid
- «delta»13-cis-Docosenoic 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).
- 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 | 1.1704 | Relay (1.0) Calculated Property | |
| ΔfG° | -129.33 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -791.27 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 63.08 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 141.64 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.31 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.13 | Relay (1.0) Calculated Property | |
| logPoct/wat | 7.669 | Crippen Calculated Property | |
| McVol | 323.980 | ml/mol | McGowan Calculated Property |
| Pc | 983.31 | kPa | Joback Calculated Property |
| Tboil | 632.88 | K | Relay (1.0) Calculated Property |
| Tc | 837.37 | K | Relay (1.0) Calculated Property |
| Tfus | 305.55 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 1.235 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | 54.00 | kJ/mol | 307.20 | NIST |
| ΔvapH | [98.20; 154.50] | kJ/mol | [298.00; 567.00] | 
|
| ΔvapH | 154.50 | kJ/mol | 298.00 | Vapor Pressures and Vaporization, Sublimation, and Fusion Enthalpies of Some Fatty Acids |
| ΔvapH | 98.20 | kJ/mol | 567.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 631.20 | K | 53.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [471.80; 1134.53] | 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 | -2.66920e+01 | |||
| Coefficient B | 2.16462e+00 | |||
| Coefficient C | -1.32940e-03 | |||
| Coefficient D | 3.26000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 471.80 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 587.15 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 689.67 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 780.38 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 860.32 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 930.52 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 992.01 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1045.82 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1092.98 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1134.53 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0300231; 0.0000776] | Pa×s | [305.55; 731.19] |
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 | -1.37403e+01 | |||
| Coefficient B | 3.12714e+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. | 305.55 | |||
| Temperature range, max. | 731.19 | |||
| η | 0.0300231 | Pa×s | 305.55 | Calculated Property |
| η | 0.0076156 | Pa×s | 352.84 | Calculated Property |
| η | 0.0026717 | Pa×s | 400.14 | Calculated Property |
| η | 0.0011696 | Pa×s | 447.43 | Calculated Property |
| η | 0.0005996 | Pa×s | 494.72 | Calculated Property |
| η | 0.0003454 | Pa×s | 542.01 | Calculated Property |
| η | 0.0002174 | Pa×s | 589.31 | Calculated Property |
| η | 0.0001466 | Pa×s | 636.60 | Calculated Property |
| η | 0.0001044 | Pa×s | 683.89 | Calculated Property |
| η | 0.0000776 | Pa×s | 731.19 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [562.12; 748.59] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.66104e+01 | |||
| Coefficient B | -6.84544e+03 | |||
| Coefficient C | -1.42742e+02 | |||
| Temperature range, min. | 562.12 | |||
| Temperature range, max. | 748.59 | |||
| Pvap | 1.33 | kPa | 562.12 | Calculated Property |
| Pvap | 2.87 | kPa | 582.84 | Calculated Property |
| Pvap | 5.79 | kPa | 603.56 | Calculated Property |
| Pvap | 10.96 | kPa | 624.28 | Calculated Property |
| Pvap | 19.71 | kPa | 645.00 | Calculated Property |
| Pvap | 33.82 | kPa | 665.71 | Calculated Property |
| Pvap | 55.69 | kPa | 686.43 | Calculated Property |
| Pvap | 88.41 | kPa | 707.15 | Calculated Property |
| Pvap | 135.83 | kPa | 727.87 | Calculated Property |
| Pvap | 202.65 | kPa | 748.59 | Calculated Property |
| Pvap | [0.13; 100.63] | kPa | [479.90; 654.70] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 2.06352e+01 | |||
| Coefficient B | -9.57005e+03 | |||
| Coefficient C | -5.74610e+01 | |||
| Reference | Stull, 1947 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 479.90 | |||
| Temperature range, max. | 654.70 | |||
| Pvap | 0.13 | kPa | 479.90 | Calculated Property |
| Pvap | 0.36 | kPa | 499.32 | Calculated Property |
| Pvap | 0.89 | kPa | 518.74 | Calculated Property |
| Pvap | 2.07 | kPa | 538.17 | Calculated Property |
| Pvap | 4.48 | kPa | 557.59 | Calculated Property |
| Pvap | 9.16 | kPa | 577.01 | Calculated Property |
| Pvap | 17.80 | kPa | 596.43 | Calculated Property |
| Pvap | 33.01 | kPa | 615.86 | Calculated Property |
| Pvap | 58.72 | kPa | 635.28 | Calculated Property |
| Pvap | 100.63 | kPa | 654.70 | Calculated Property |
Similar Compounds
Find more compounds similar to Erucic acid.
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
- 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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