- InChI
- InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
- InChI Key
- JOOXCMJARBKPKM-UHFFFAOYSA-N
- Formula
- C5H8O3
- SMILES
- CC(=O)CCC(=O)O
- Molecular Weight1
- 116.12
- CAS
- 123-76-2
- Other Names
-
- .beta.-acetylpropionic acid
- 3-Acetylpropionic acid
- 4-Ketovaleric acid
- 4-Oxo-pentanoic acid (levulinic acid)
- 4-Oxovaleric acid
- 4-oxopentanoic acid
- Acetopropionic acid
- Acetylpropionic acid
- LEVA
- Laevulic acid
- Laevulinic acid
- Levulic acid
- NSC 3716
- Propionic acid, 3-acetyl-
- USAF CZ-1
- Valeric acid, 4-oxo-
- Valeric acid, 4-oxo-(levulinic acid)
- levulinic acid
- «beta»-Acetylpropionic acid
- «gamma»-Ketovaleric 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).
- n0 : Refractive Index.
- ρl : Liquid Density (kg/m3).
- Inp : Non-polar retention indices.
- Ip : Polar retention indices.
- γ : Surface Tension (N/m).
- 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 | 0.6721 | Relay (1.0) Calculated Property | |
| ΔfG° | -481.61 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -603.25 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.34 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.94 | eV | Relay (1.0) Calculated Property |
| log10WS | 0.75 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.440 | Crippen Calculated Property | |
| McVol | 90.320 | ml/mol | McGowan Calculated Property |
| Pc | 4183.90 | kPa | Joback Calculated Property |
| Inp | [1063.20; 1063.20] |
|
|
| Inp | 1063.20 | NIST | |
| Inp | 1063.20 | NIST | |
| Ip | [2312.00; 2340.00] |
|
|
| Ip | 2317.00 | NIST | |
| Ip | 2312.00 | NIST | |
| Ip | 2340.00 | NIST | |
| Ip | 2317.00 | NIST | |
| Tboil | [518.20; 518.70] | K |
|
| Tboil | 518.20 | K | Phase equilibria of (water + levunilic acid + alcohol) ternary systems |
| Tboil | 518.70 | K | NIST |
| Tc | 766.00 | K | Critical temperatures and pressures, heat capacities, and thermal diffusivities of levulinic acid and four n-alkyl levulinates |
| Tfus | [306.00; 310.00] | K |
|
| Tfus | 306.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 306.00 ± 2.00 | K | NIST |
| Tfus | 310.00 ± 1.00 | K | NIST |
| Vc | 0.336 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | [9.22; 9.22] | kJ/mol | [306.20; 306.20] |
|
| ΔfusH | 9.22 | kJ/mol | 306.20 | NIST |
| ΔfusH | 9.22 | kJ/mol | 306.20 | NIST |
| ΔvapH | [70.32; 74.40] | kJ/mol | [298.15; 447.00] |
|
| ΔvapH | 70.32 | kJ/mol | 298.15 | Renewable platform-chemicals and materials: Thermochemical study of levulinic acid |
| ΔvapH | 74.40 | kJ/mol | 447.00 | NIST |
| n0 | 1.43950 | 293.15 | Phase equilibria of (water + levulinic acid + dibasic esters) ternary systems | |
| ρl | 1135.71 | kg/m3 | 298.15 | Extraction of Carboxylic Acids from Aqueous Solutions by Using [BMim][NTf2] and Salting-out Agents |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [126.10; 277.08] | 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 | 1.03020e+01 | |||
| Coefficient B | 5.01620e-01 | |||
| Coefficient C | -3.02100e-04 | |||
| Coefficient D | 6.72600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 126.10 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 152.93 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 176.76 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 197.78 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 216.22 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 232.29 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 246.19 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 258.15 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 268.38 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 277.08 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0035234; 0.0002910] | Pa×s | [307.38; 536.20] |
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 | -1.14924e+01 | |||
| Coefficient B | 1.79637e+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. | 307.38 | |||
| Temperature range, max. | 536.20 | |||
| η | 0.0035234 | Pa×s | 307.38 | Calculated Property |
| η | 0.0022546 | Pa×s | 332.81 | Calculated Property |
| η | 0.0015371 | Pa×s | 358.23 | Calculated Property |
| η | 0.0011025 | Pa×s | 383.66 | Calculated Property |
| η | 0.0008241 | Pa×s | 409.08 | Calculated Property |
| η | 0.0006374 | Pa×s | 434.50 | Calculated Property |
| η | 0.0005072 | Pa×s | 459.93 | Calculated Property |
| η | 0.0004133 | Pa×s | 485.35 | Calculated Property |
| η | 0.0003438 | Pa×s | 510.78 | Calculated Property |
| η | 0.0002910 | Pa×s | 536.20 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.13; 100.13] | kPa | [375.00; 519.00] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.98764e+01 | |||
| Coefficient B | -7.25984e+03 | |||
| Coefficient C | -4.35640e+01 | |||
| Reference | Stull, 1947 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 375.00 | |||
| Temperature range, max. | 519.00 | |||
| Pvap | 0.13 | kPa | 375.00 | Calculated Property |
| Pvap | 0.36 | kPa | 391.00 | Calculated Property |
| Pvap | 0.91 | kPa | 407.00 | Calculated Property |
| Pvap | 2.10 | kPa | 423.00 | Calculated Property |
| Pvap | 4.56 | kPa | 439.00 | Calculated Property |
| Pvap | 9.31 | kPa | 455.00 | Calculated Property |
| Pvap | 18.02 | kPa | 471.00 | Calculated Property |
| Pvap | 33.27 | kPa | 487.00 | Calculated Property |
| Pvap | 58.83 | kPa | 503.00 | Calculated Property |
| Pvap | 100.13 | kPa | 519.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| γ | [0.04; 0.02] | N/m | [306.15; 519.15] |
Jasper (1972), surface tension of pure liquid compounds Compiled value
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is γ in N/m, T in K | |||
| Coefficient A | 6.25313e-02 | |||
| Coefficient B | -7.63000e-05 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 306.15 | |||
| Temperature range, max. | 519.15 | |||
| γ | 0.04 | N/m | 306.15 | Calculated Property |
| γ | 0.04 | N/m | 329.82 | Calculated Property |
| γ | 0.04 | N/m | 353.48 | Calculated Property |
| γ | 0.03 | N/m | 377.15 | Calculated Property |
| γ | 0.03 | N/m | 400.82 | Calculated Property |
| γ | 0.03 | N/m | 424.48 | Calculated Property |
| γ | 0.03 | N/m | 448.15 | Calculated Property |
| γ | 0.03 | N/m | 471.82 | Calculated Property |
| γ | 0.02 | N/m | 495.48 | Calculated Property |
| γ | 0.02 | N/m | 519.15 | Calculated Property |
Similar Compounds
Find more compounds similar to Pentanoic acid, 4-oxo-.
Mixtures
- Pentanoic acid, 4-oxo- + Cyclohexanone + Water
- Pentanoic acid, 4-oxo- + Acetic acid, cyclohexyl ester + Water
- Pentanoic acid, 4-oxo- + Butanedioic acid, dimethyl ester + Water
- Pentanoic acid, 4-oxo- + Pentanedioic acid, dimethyl ester + Water
- Pentanoic acid, 4-oxo- + Hexanedioic acid, dimethyl ester + Water
- Proline + Pentanoic acid, 4-oxo-
- Betaine + Pentanoic acid, 4-oxo-
- Pentanoic acid, 4-oxo- + 1-Butanol, 3-methyl- + Water
- Pentanoic acid, 4-oxo- + 1-Hexanol + Water
- Pentanoic acid, 4-oxo- + 1-Decanol + Water
- Pentanoic acid, 4-oxo- + 1-Octanol + Water
- 1,3-Dioxolan-2-one, 4-methyl- + Pentanoic acid, 4-oxo- + Water
- Pentanoic acid, 4-oxo- + Dimethyl phthalate + Water
- Pentanoic acid, 4-oxo- + Tetraethylammonium bromide
- Tetra-N-butylammonium chloride + Pentanoic acid, 4-oxo-
- Pentanoic acid, 4-oxo- + Tetra-N-butylammonium bromide
- Pentanoic acid, 4-oxo- + Carbon dioxide + Tetraethylammonium bromide
- Tetra-N-butylammonium chloride + Pentanoic acid, 4-oxo- + Carbon dioxide
- Pentanoic acid, 4-oxo- + Carbon dioxide + Tetra-N-butylammonium bromide
- Pentanoic acid, 4-oxo- + Thymol + Heptane
Find more mixtures with Pentanoic acid, 4-oxo-.
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).
- Jasper (1972), surface tension of pure liquid compounds ChEDL chemicals 1.5.2, from Jasper, J. J. The Surface Tension of Pure Liquid Compounds. J. Phys. Chem. Ref. Data 1972, 1, 841-1010 (as transcribed in Lange's Handbook).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Liquid-liquid equilibria for ternary systems of (water + carboxylic acid + 1-octanol) at 293.15 K: modeling phase equilibria using a solvatochromic approach
- Phase equilibria of (water + levunilic acid + alcohol) ternary systems
- Phase equilibria of (water + levulinic acid + dibasic esters) ternary systems
- Liquid-liquid equilibria of n-heptane, methanol and deep eutectic solvents composed of carboxylic acid and monocyclic terpenes
- Phase equilibria for ternary liquid systems of (water + levulinic acid + cyclic solvent) at T = 298.2 K: Thermodynamic modeling
- Renewable platform-chemicals and materials: Thermochemical study of levulinic acid
- Investigation of solubilities of carbon dioxide in five levulinic acid-based deep eutectic solvents and their thermodynamic properties
- Liquid-liquid equilibria for the aqueous mixture of C5 carboxylic acids and heavier than water solvents at T = 298.2 K
- Physical properties of seven deep eutectic solvents based on L-proline or betaine
- Critical temperatures and pressures, heat capacities, and thermal diffusivities of levulinic acid and four n-alkyl levulinates
- Renewable platform chemicals: Thermochemical study of levulinic acid esters
- Equilibrium Study on the Extraction of Levulinic Acid from Aqueous Solution with Aliquat 336 Dissolved in Different Diluents: Solvent s Polarity Effect and Column Design
- Physical Properties of the Pure Deep Eutectic Solvent, [ChCl]:[Lev] (1:2) DES, and Its Binary Mixtures with Alcohols
- Thermophysical Properties and Solubility of Different Sugar-Derived Molecules in Deep Eutectic Solvents
- Liquid-Liquid Equilibria of Formic Acid and Furfural in a Biphasic Aqueous-Organic System: Optimization of Solvent and Amine Extractant
- Phase Equilibrium Measurements and Thermodynamic Modeling of the Systems (CO2 + Ethyl Levulinate) and (CO2 + Levulinic Acid)
- Extraction of Carboxylic Acids from Aqueous Solutions by Using [BMim][NTf2] and Salting-out Agents
- Phase Equilibria in Systems with Levulinic Acid and Ethyl Levulinate
- Levulinic Acid Solubility in Supercritical Carbon Dioxide with and without Ethanol as Cosolvent at Different Temperatures
- Joback Method
- McGowan Method
- NIST Webbook
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