Chemical Properties of Pentanoic acid, 4-oxo- (CAS 123-76-2)

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.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• n₀ : Refractive Index.
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6721		Relay (1.0) Calculated Property
ΔfG°	-403.44	kJ/mol	Joback Calculated Property
ΔfH°gas	-603.25	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.99	kJ/mol	Joback Calculated Property
ΔvapH°	75.90	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	4565.38	kPa	Joback Calculated Property
Inp	[1063.20; 1063.20]
Inp	1063.20		NIST
Inp	1063.20		NIST
I	[2312.00; 2340.00]
I	2317.00		NIST
I	2312.00		NIST
I	2340.00		NIST
I	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	685.08	K	Relay (1.0) Calculated Property
Tfus	[306.00; 310.00]	K
Tfus	306.00 ± 2.00	K	NIST
Tfus	310.00 ± 1.00	K	NIST
Vc	0.324	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[194.80; 232.95]	J/mol×K	[513.72; 695.98]
Cp,gas	194.80	J/mol×K	513.72	Joback Calculated Property
Cp,gas	201.95	J/mol×K	544.10	Joback Calculated Property
Cp,gas	208.77	J/mol×K	574.47	Joback Calculated Property
Cp,gas	215.27	J/mol×K	604.85	Joback Calculated Property
Cp,gas	221.47	J/mol×K	635.23	Joback Calculated Property
Cp,gas	227.36	J/mol×K	665.60	Joback Calculated Property
Cp,gas	232.95	J/mol×K	695.98	Joback Calculated Property
η	[0.0002045; 0.0104113]	Pa×s	[306.79; 513.72]
η	0.0104113	Pa×s	306.79	Joback Calculated Property
η	0.0038842	Pa×s	341.28	Joback Calculated Property
η	0.0017366	Pa×s	375.77	Joback Calculated Property
η	0.0008890	Pa×s	410.25	Joback Calculated Property
η	0.0005049	Pa×s	444.74	Joback Calculated Property
η	0.0003110	Pa×s	479.23	Joback Calculated Property
η	0.0002045	Pa×s	513.72	Joback Calculated Property
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

Similar Compounds

Find more compounds similar to Pentanoic acid, 4-oxo-.

Mixtures

• 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- + Butanedioic acid, dimethyl ester + Water
• Pentanoic acid, 4-oxo- + Pentanedioic acid, dimethyl ester + Water
• Pentanoic acid, 4-oxo- + Hexanedioic acid, dimethyl ester + Water
• Pentanoic acid, 4-oxo- + Choline chloride
• Pentanoic acid, 4-oxo- + Choline chloride + Ethanol
• 1-Propanol + Pentanoic acid, 4-oxo- + Choline chloride
• Pentanoic acid, 4-oxo- + Choline chloride + 1-Butanol
• Pentanoic acid, 4-oxo- + Choline chloride + 1-Pentanol
• 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
• Proline + Pentanoic acid, 4-oxo-
• Betaine + Pentanoic acid, 4-oxo-
• Pentanoic acid, 4-oxo- + Dodecane + Water

Find more mixtures with Pentanoic acid, 4-oxo-.

Sources

• 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
• 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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