«alpha»-Acetobutyrolactone (CAS 517-23-7) - Chemical & Physical Properties by Cheméo

InChI

InChI=1S/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h5H,2-3H2,1H3

InChI Key

OMQHDIHZSDEIFH-UHFFFAOYSA-N

Formula

C6H8O3

SMILES

CC(=O)C1CCOC1=O

Molecular Weight¹

128.13

CAS

517-23-7

Other Names

2(3H)-Furanone, 3-acetyldihydro-
2-Acetyl-4-hydroxybutyric acid «gamma»-lactone
2-Acetyl-«gamma»-butyrolactone
2-Oxo-3-acetyltetrahydrofuran
2-acetylbutyrolactone
3-Acetyl-2(3H)-4,5-dihydrofuranone
3-Acetyltetrahydro-2-furanone
3-acetyldihydrofuran-2(3H)-one
Dihydro-3-acetyl-2(3H)-furanone
NSC 2019
«alpha»-(2-Hydroxyethyl)acetoacetic acid «gamma»-lactone
«alpha»-Acetyl-«gamma»-butyrolactone
«alpha»-Acetyl-«gamma»-hydroxybutyric acid «gamma»-lactone
«alpha»-Acetylbutyrolactone

ω : Acentric Factor.
C_p,gas : Ideal gas heat capacity (J/mol×K).
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_vapH° : Enthalpy of vaporization at standard conditions (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).
P_vap : Vapor pressure (kPa).
I_np : Non-polar retention indices.
T_boil : Normal Boiling Point Temperature (K).
T_boilr : Boiling point at reduced pressure (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.

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Physical Properties

Property	Value	Unit	Source
ω	0.4012		Relay (1.0) Calculated Property
Δ_fG°	-301.44	kJ/mol	Joback Calculated Property
Δ_fH°_gas	-505.29	kJ/mol	Relay (1.0) Calculated Property
Δ_fusH°	14.32	kJ/mol	Joback Calculated Property
Δ_vapH°	58.30	kJ/mol	Relay (1.0) Calculated Property
IE	9.68	eV	Relay (1.0) Calculated Property
log₁₀WS	0.16		Relay (1.0) Calculated Property
logP_oct/wat	0.138		Crippen Calculated Property
McVol	93.550	ml/mol	McGowan Calculated Property
P_c	4299.92	kPa	Joback Calculated Property
I_np	[1108.00; 1108.00]
I_np	1108.00		NIST
I_np	1108.00		NIST
I_np	1108.00		NIST
T_boil	519.12	K	Relay (1.0) Calculated Property
T_c	725.61	K	Relay (1.0) Calculated Property
T_fus	327.72	K	Relay (1.0) Calculated Property
V_c	0.328	m³/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
C_p,gas	[209.14; 273.42]	J/mol×K	[500.60; 728.46]

C_p,gas	209.14	J/mol×K	500.60	Joback Calculated Property
C_p,gas	221.35	J/mol×K	538.58	Joback Calculated Property
C_p,gas	232.98	J/mol×K	576.55	Joback Calculated Property
C_p,gas	244.01	J/mol×K	614.53	Joback Calculated Property
C_p,gas	254.44	J/mol×K	652.50	Joback Calculated Property
C_p,gas	264.24	J/mol×K	690.48	Joback Calculated Property
C_p,gas	273.42	J/mol×K	728.46	Joback Calculated Property
P_vap	[0.55; 103.54]	kPa	[385.00; 530.80]

P_vap	0.55	kPa	385.00	Density, Viscosity, and Vapor-Liquid Equilibrium Data for the Binary Mixture at Atmosphere Pressure: Cyclopropyl Methyl Ketone + 2-Acetylbutyrolactone, Cyclopropyl Methyl Ketone + 5-Chloro-2-pentanone
P_vap	1.02	kPa	395.10	Density, Viscosity, and Vapor-Liquid Equilibrium Data for the Binary Mixture at Atmosphere Pressure: Cyclopropyl Methyl Ketone + 2-Acetylbutyrolactone, Cyclopropyl Methyl Ketone + 5-Chloro-2-pentanone
P_vap	1.77	kPa	405.20	Density, Viscosity, and Vapor-Liquid Equilibrium Data for the Binary Mixture at Atmosphere Pressure: Cyclopropyl Methyl Ketone + 2-Acetylbutyrolactone, Cyclopropyl Methyl Ketone + 5-Chloro-2-pentanone
P_vap	2.92	kPa	415.30	Density, Viscosity, and Vapor-Liquid Equilibrium Data for the Binary Mixture at Atmosphere Pressure: Cyclopropyl Methyl Ketone + 2-Acetylbutyrolactone, Cyclopropyl Methyl Ketone + 5-Chloro-2-pentanone
P_vap	4.61	kPa	425.50	Density, Viscosity, and Vapor-Liquid Equilibrium Data for the Binary Mixture at Atmosphere Pressure: Cyclopropyl Methyl Ketone + 2-Acetylbutyrolactone, Cyclopropyl Methyl Ketone + 5-Chloro-2-pentanone
P_vap	6.98	kPa	434.60	Density, Viscosity, and Vapor-Liquid Equilibrium Data for the Binary Mixture at Atmosphere Pressure: Cyclopropyl Methyl Ketone + 2-Acetylbutyrolactone, Cyclopropyl Methyl Ketone + 5-Chloro-2-pentanone
P_vap	10.00	kPa	445.10	Density, Viscosity, and Vapor-Liquid Equilibrium Data for the Binary Mixture at Atmosphere Pressure: Cyclopropyl Methyl Ketone + 2-Acetylbutyrolactone, Cyclopropyl Methyl Ketone + 5-Chloro-2-pentanone
P_vap	20.00	kPa	464.50	Density, Viscosity, and Vapor-Liquid Equilibrium Data for the Binary Mixture at Atmosphere Pressure: Cyclopropyl Methyl Ketone + 2-Acetylbutyrolactone, Cyclopropyl Methyl Ketone + 5-Chloro-2-pentanone
P_vap	30.05	kPa	478.20	Density, Viscosity, and Vapor-Liquid Equilibrium Data for the Binary Mixture at Atmosphere Pressure: Cyclopropyl Methyl Ketone + 2-Acetylbutyrolactone, Cyclopropyl Methyl Ketone + 5-Chloro-2-pentanone
P_vap	40.17	kPa	489.40	Density, Viscosity, and Vapor-Liquid Equilibrium Data for the Binary Mixture at Atmosphere Pressure: Cyclopropyl Methyl Ketone + 2-Acetylbutyrolactone, Cyclopropyl Methyl Ketone + 5-Chloro-2-pentanone
P_vap	60.05	kPa	505.80	Density, Viscosity, and Vapor-Liquid Equilibrium Data for the Binary Mixture at Atmosphere Pressure: Cyclopropyl Methyl Ketone + 2-Acetylbutyrolactone, Cyclopropyl Methyl Ketone + 5-Chloro-2-pentanone
P_vap	69.06	kPa	511.50	Density, Viscosity, and Vapor-Liquid Equilibrium Data for the Binary Mixture at Atmosphere Pressure: Cyclopropyl Methyl Ketone + 2-Acetylbutyrolactone, Cyclopropyl Methyl Ketone + 5-Chloro-2-pentanone
P_vap	78.10	kPa	517.30	Density, Viscosity, and Vapor-Liquid Equilibrium Data for the Binary Mixture at Atmosphere Pressure: Cyclopropyl Methyl Ketone + 2-Acetylbutyrolactone, Cyclopropyl Methyl Ketone + 5-Chloro-2-pentanone
P_vap	88.01	kPa	523.30	Density, Viscosity, and Vapor-Liquid Equilibrium Data for the Binary Mixture at Atmosphere Pressure: Cyclopropyl Methyl Ketone + 2-Acetylbutyrolactone, Cyclopropyl Methyl Ketone + 5-Chloro-2-pentanone
P_vap	103.54	kPa	530.80	Density, Viscosity, and Vapor-Liquid Equilibrium Data for the Binary Mixture at Atmosphere Pressure: Cyclopropyl Methyl Ketone + 2-Acetylbutyrolactone, Cyclopropyl Methyl Ketone + 5-Chloro-2-pentanone

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
T_boilr	[380.70; 404.50]	K	[0.70; 2.40]
T_boilr	380.70	K	0.70	NIST
T_boilr	404.50 ± 1.50	K	2.40	NIST
T_boilr	404.00 ± 1.00	K	2.40	NIST

Similar Compounds

Butanedioic acid, acetyl-, diethyl ester.

Hexanoic acid, 2-acetyl-5-oxo-, ethyl ester.

Cyclopentanecarboxylic acid, 2-oxo-, ethyl ester.

Cyclohexanecarboxylic acid, 2-oxo-, ethyl ester.

2(3H)-Furanone, 3-acetyldihydro-3-methyl-.

2-Ethylbutyric acid, 5-methoxy-3-methylpentyl ester.

Alpha-(2-bromoethyl)-gamma-hydroxy butyric acid lactone.

2-Ethylbutyric acid, 3,7-dimethyloctyl ester.

Find more compounds similar to «alpha»-Acetobutyrolactone.

Mixtures

«alpha»-Acetobutyrolactone + Ethanone, 1-cyclopropyl-

Sources

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