- InChI
- InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
- InChI Key
- OXQGTIUCKGYOAA-UHFFFAOYSA-N
- Formula
- C6H12O2
- SMILES
- CCC(CC)C(=O)O
- Molecular Weight1
- 116.16
- CAS
- 88-09-5
- Other Names
-
- (C2H5)2CHCOOH
- 2-ETHYL BUTYRIC ACID
- 2-Ethyl-n-butyric acid
- 2-Ethylbutanoic acid
- 2-Ethylbutyric acid
- 3-Pentanecarboxylic acid
- Butanoic acid, 2-ethyl-
- Butyric acid, 2-ethyl-
- Diethylacetic acid
- Kyselina diethyloctova
- NSC 11765
- «alpha»-Ethylbutyric 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).
- 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 | 0.6250 | Relay (1.0) Calculated Property | |
| ΔfG° | -346.71 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -527.15 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.71 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.07 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.81 | Aq. Solubility Prediction | |
| logPoct/wat | 1.507 | Crippen Calculated Property | |
| McVol | 102.840 | ml/mol | McGowan Calculated Property |
| Pc | 3472.45 | kPa | Joback Calculated Property |
| Tboil | [409.90; 469.15] | K |
|
| Tboil | 467.20 | K | NIST |
| Tboil | 467.35 | K | NIST |
| Tboil | Outlier 409.90 ± 2.50 | K | NIST |
| Tboil | 466.15 ± 3.00 | K | NIST |
| Tboil | 467.15 ± 0.70 | K | NIST |
| Tboil | 462.65 ± 4.00 | K | NIST |
| Tboil | 463.65 ± 2.00 | K | NIST |
| Tboil | 467.65 ± 3.00 | K | NIST |
| Tboil | 469.15 ± 3.00 | K | NIST |
| Tc | 647.51 | K | Relay (1.0) Calculated Property |
| Tfus | [241.35; 258.20] | K |
|
| Tfus | 249.75 | K | Aq. Solubility Prediction |
| Tfus | 258.20 ± 0.60 | K | NIST |
| Tfus | 241.35 ± 0.50 | K | NIST |
| Vc | 0.368 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 58.20 | kJ/mol | 419.50 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [363.20; 373.20] | K | [1.70; 2.40] |
|
| Tboilr | 363.20 | K | 1.70 | NIST |
| Tboilr | 373.20 | K | 2.40 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [146.07; 340.19] | 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 | 3.52000e-01 | |||
| Coefficient B | 6.30540e-01 | |||
| Coefficient C | -3.78400e-04 | |||
| Coefficient D | 8.77000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 146.07 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 179.95 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 210.10 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 236.80 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 260.34 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 280.98 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 299.01 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 314.71 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 328.34 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 340.19 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0071610; 0.0002990] | Pa×s | [249.77; 472.66] |
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 | -1.16740e+01 | |||
| Coefficient B | 1.68216e+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. | 249.77 | |||
| Temperature range, max. | 472.66 | |||
| η | 0.0071610 | Pa×s | 249.77 | Calculated Property |
| η | 0.0039005 | Pa×s | 274.53 | Calculated Property |
| η | 0.0023492 | Pa×s | 299.30 | Calculated Property |
| η | 0.0015289 | Pa×s | 324.06 | Calculated Property |
| η | 0.0010576 | Pa×s | 348.83 | Calculated Property |
| η | 0.0007683 | Pa×s | 373.59 | Calculated Property |
| η | 0.0005807 | Pa×s | 398.36 | Calculated Property |
| η | 0.0004535 | Pa×s | 423.12 | Calculated Property |
| η | 0.0003640 | Pa×s | 447.89 | Calculated Property |
| η | 0.0002990 | Pa×s | 472.66 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [354.87; 484.58] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.62109e+01 | |||
| Coefficient B | -4.48107e+03 | |||
| Coefficient C | -7.34520e+01 | |||
| Temperature range, min. | 354.87 | |||
| Temperature range, max. | 484.58 | |||
| Pvap | 1.33 | kPa | 354.87 | Calculated Property |
| Pvap | 2.90 | kPa | 369.28 | Calculated Property |
| Pvap | 5.85 | kPa | 383.69 | Calculated Property |
| Pvap | 11.12 | kPa | 398.11 | Calculated Property |
| Pvap | 19.99 | kPa | 412.52 | Calculated Property |
| Pvap | 34.26 | kPa | 426.93 | Calculated Property |
| Pvap | 56.29 | kPa | 441.34 | Calculated Property |
| Pvap | 89.09 | kPa | 455.76 | Calculated Property |
| Pvap | 136.38 | kPa | 470.17 | Calculated Property |
| Pvap | 202.64 | kPa | 484.58 | Calculated Property |
| Pvap | [4.92e-04; 3341.24] | kPa | [258.15; 655.00] |
KDB Vapor Pressure Data
|
| Equation | ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K | |||
| Coefficient A | 7.58114e+01 | |||
| Coefficient B | -9.71131e+03 | |||
| Coefficient C | -8.26984e+00 | |||
| Coefficient D | 1.76223e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 258.15 | |||
| Temperature range, max. | 655.00 | |||
| Pvap | 4.92e-04 | kPa | 258.15 | Calculated Property |
| Pvap | 0.03 | kPa | 302.24 | Calculated Property |
| Pvap | 0.69 | kPa | 346.34 | Calculated Property |
| Pvap | 6.41 | kPa | 390.43 | Calculated Property |
| Pvap | 35.23 | kPa | 434.53 | Calculated Property |
| Pvap | 133.28 | kPa | 478.62 | Calculated Property |
| Pvap | 384.94 | kPa | 522.72 | Calculated Property |
| Pvap | 909.87 | kPa | 566.81 | Calculated Property |
| Pvap | 1848.12 | kPa | 610.91 | Calculated Property |
| Pvap | 3341.24 | kPa | 655.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Acetic acid, diethyl-.
Sources
- KDB Vapor Pressure Data
- Cheméo Relay (1.0)
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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