- InChI
- InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
- InChI Key
- OBETXYAYXDNJHR-UHFFFAOYSA-N
- Formula
- C8H16O2
- SMILES
- CCCCC(CC)C(=O)O
- Molecular Weight1
- 144.21
- CAS
- 149-57-5
- Other Names
-
- 2-Butylbutanoic acid
- 2-Ethyl hexanoic acid
- 2-Ethyl-1-hexanoic acid
- 2-Ethylcapronic acid
- 2-Ethylhexoic acid
- 2-ethylcaproic acid
- 2-ethylhexanoic acid
- 3-Heptanecarboxylic acid
- Butylethylacetic acid
- Ethylhexanoic acid
- Ethylhexoic acid
- Kyselina 2-ethylkapronova
- Kyselina heptan-3-karboxylova
- NSC 8881
- «alpha»-Ethylcaproic acid
- «alpha»-Ethylhexanoic acid
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid 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).
- ΔfH°liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (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).
- ρc : Critical density (kg/m3).
- Inp : Non-polar retention indices.
- Ip : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- Zc : Critical Compressibility.
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.8176 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| ΔcH°liquid | -4799.60 ± 1.70 | kJ/mol | NIST |
| ΔfG° | -329.87 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -559.50 ± 2.10 | kJ/mol | NIST |
| ΔfH°liquid | -635.10 ± 2.00 | kJ/mol | NIST |
| ΔfusH° | 23.10 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [75.60; 76.30] | kJ/mol |
|
| ΔvapH° | 76.30 ± 0.90 | kJ/mol | NIST |
| ΔvapH° | 75.60 ± 0.42 | kJ/mol | NIST |
| ΔvapH° | 75.60 ± 0.50 | kJ/mol | NIST |
| IE | 9.99 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.03 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.287 | Crippen Calculated Property | |
| McVol | 131.020 | ml/mol | McGowan Calculated Property |
| Pc | [2776.30; 2780.00] | kPa |
|
| Pc | 2780.00 | kPa | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value |
| Pc | 2776.30 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Pc | 2780.00 ± 300.00 | kPa | NIST |
| Pc | 2778.00 ± 40.00 | kPa | NIST |
| ρc | [260.01; 272.56] | kg/m3 |
|
| ρc | 260.01 ± 14.42 | kg/m3 | NIST |
| ρc | 272.56 ± 5.77 | kg/m3 | NIST |
| Inp | [180.80; 1161.00] |
|
|
| Inp | 1085.19 | NIST | |
| Inp | 1116.70 | NIST | |
| Inp | 1123.00 | NIST | |
| Inp | 1128.00 | NIST | |
| Inp | 1123.00 | NIST | |
| Inp | 1161.00 | NIST | |
| Inp | 1128.00 | NIST | |
| Inp | 1124.00 | NIST | |
| Inp | 1126.00 | NIST | |
| Inp | 1140.00 | NIST | |
| Inp | 1122.00 | NIST | |
| Inp | 1108.00 | NIST | |
| Inp | 1126.00 | NIST | |
| Inp | 1114.00 | NIST | |
| Inp | 1105.00 | NIST | |
| Inp | 1126.00 | NIST | |
| Inp | 1139.00 | NIST | |
| Inp | 1123.00 | NIST | |
| Inp | 1128.00 | NIST | |
| Inp | 1130.00 | NIST | |
| Inp | 1104.00 | NIST | |
| Inp | 1104.00 | NIST | |
| Inp | 1122.00 | NIST | |
| Inp | 1097.00 | NIST | |
| Inp | 1128.00 | NIST | |
| Inp | 1126.00 | NIST | |
| Inp | 1117.00 | NIST | |
| Inp | Outlier 180.80 | NIST | |
| Inp | 1085.19 | NIST | |
| Inp | Outlier 180.80 | NIST | |
| Inp | 1128.00 | NIST | |
| Ip | [1910.00; 1974.00] |
|
|
| Ip | 1962.50 | NIST | |
| Ip | Outlier 1914.00 | NIST | |
| Ip | 1969.00 | NIST | |
| Ip | 1950.00 | NIST | |
| Ip | 1965.00 | NIST | |
| Ip | 1965.00 | NIST | |
| Ip | 1968.00 | NIST | |
| Ip | 1968.00 | NIST | |
| Ip | Outlier 1910.00 | NIST | |
| Ip | 1934.00 | NIST | |
| Ip | 1960.00 | NIST | |
| Ip | 1968.00 | NIST | |
| Ip | 1968.00 | NIST | |
| Ip | 1965.00 | NIST | |
| Ip | 1937.00 | NIST | |
| Ip | 1933.00 | NIST | |
| Ip | 1928.00 | NIST | |
| Ip | 1954.00 | NIST | |
| Ip | 1918.00 | NIST | |
| Ip | 1969.00 | NIST | |
| Ip | 1974.00 | NIST | |
| Ip | 1960.00 | NIST | |
| Ip | 1946.00 | NIST | |
| Ip | 1967.00 | NIST | |
| Ip | 1965.00 | NIST | |
| Ip | 1962.50 | NIST | |
| Ip | 1969.00 | NIST | |
| Tboil | [500.15; 501.20] | K |
|
| Tboil | 501.20 | K | NIST |
| Tboil | 500.15 | K | NIST |
| Tc | [673.60; 675.00] | K |
|
| Tc | 674.00 | K | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value |
| Tc | 674.60 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tc | 675.00 ± 5.00 | K | NIST |
| Tc | 673.60 ± 1.20 | K | NIST |
| Tc | 674.60 ± 0.80 | K | NIST |
| Tfus | [154.75; 214.15] | K |
|
| Tfus | 214.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 154.75 | K | NIST |
| Vc | [0.528; 0.548] | m3/kmol |
|
| Vc | 0.528 | m3/kmol | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value |
| Vc | 0.548 | m3/kmol | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Zc | 0.2620000 | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 61.80 | kJ/mol | 451.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [188.50; 443.37] | 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 | -1.46600e+00 | |||
| Coefficient B | 8.20540e-01 | |||
| Coefficient C | -4.87200e-04 | |||
| Coefficient D | 1.11500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 188.50 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 232.78 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 272.25 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 307.26 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 338.16 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 365.30 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 389.04 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 409.73 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 427.73 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 443.37 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.1799906; 0.0003733] | Pa×s | [184.45; 472.05] |
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 | -1.18557e+01 | |||
| Coefficient B | 1.87048e+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. | 184.45 | |||
| Temperature range, max. | 472.05 | |||
| η | 0.1799906 | Pa×s | 184.45 | Calculated Property |
| η | 0.0402635 | Pa×s | 216.41 | Calculated Property |
| η | 0.0132412 | Pa×s | 248.36 | Calculated Property |
| η | 0.0056113 | Pa×s | 280.32 | Calculated Property |
| η | 0.0028347 | Pa×s | 312.27 | Calculated Property |
| η | 0.0016256 | Pa×s | 344.23 | Calculated Property |
| η | 0.0010246 | Pa×s | 376.18 | Calculated Property |
| η | 0.0006942 | Pa×s | 408.14 | Calculated Property |
| η | 0.0004977 | Pa×s | 440.10 | Calculated Property |
| η | 0.0003733 | Pa×s | 472.05 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [386.55; 528.29] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.58601e+01 | |||
| Coefficient B | -4.63462e+03 | |||
| Coefficient C | -8.89300e+01 | |||
| Temperature range, min. | 386.55 | |||
| Temperature range, max. | 528.29 | |||
| Pvap | 1.33 | kPa | 386.55 | Calculated Property |
| Pvap | 2.92 | kPa | 402.30 | Calculated Property |
| Pvap | 5.92 | kPa | 418.05 | Calculated Property |
| Pvap | 11.26 | kPa | 433.80 | Calculated Property |
| Pvap | 20.25 | kPa | 449.55 | Calculated Property |
| Pvap | 34.67 | kPa | 465.29 | Calculated Property |
| Pvap | 56.85 | kPa | 481.04 | Calculated Property |
| Pvap | 89.73 | kPa | 496.79 | Calculated Property |
| Pvap | 136.91 | kPa | 512.54 | Calculated Property |
| Pvap | 202.65 | kPa | 528.29 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexanoic acid, 2-ethyl-.
Mixtures
- Carbon dioxide + Hexanoic acid, 2-ethyl- + 1-Butanol
- Carbon dioxide + Hexanoic acid, 2-ethyl- + 1-Pentanol
- Carbon dioxide + Hexanoic acid, 2-ethyl- + 1-Hexanol, 2-ethyl-
- Carbon dioxide + Hexanoic acid, 2-ethyl- + 1-Decanol
- Carbon dioxide + Hexanoic acid, 2-ethyl-
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).
- IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 ChEDL chemicals 1.5.2, from Kudchadker, A. P.; Ambrose, D.; Tsonopoulos, C. Vapor-Liquid Critical Properties of Elements and Compounds. 7. Oxygen Compounds Other Than Alkanols and Cycloalkanols. J. Chem. Eng. Data 2001, 46, 457-479.
- PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- The co-solubility of 2-ethylhexanoic acid and some liquid alcohols in supercritical carbon dioxide
- Solubility of 2-Ethyl-1-hexanol, 2-Ethylhexanoic Acid, and Their Mixtures in Supercritical Carbon Dioxide
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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