«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

C_p,gas : Ideal gas heat capacity (J/mol×K).
η : Dynamic viscosity (Pa×s).
Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
logP_oct/wat : Octanol/Water partition coefficient.
McVol : McGowan's characteristic volume (ml/mol).
P_vap : Vapor pressure (kPa).
I_np : Non-polar retention indices.
T_boilr : Boiling point at reduced pressure (K).
¹: Molecular weight from the IUPAC atomic weights tables.

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Physical Properties

Property	Value	Unit	Source
Δ_fusH°	15.40	kJ/mol	Joback Calculated Property
logP_oct/wat	0.138		Crippen Calculated Property
McVol	93.550	ml/mol	McGowan Calculated Property
I_np	[1108.00; 1108.00]
I_np	1108.00		NIST
I_np	1108.00		NIST
I_np	1108.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
C_p,gas	[196.28; 251.29]	J/mol×K	[455.71; 656.42]

C_p,gas	196.28	J/mol×K	455.71	Joback Calculated Property
C_p,gas	206.91	J/mol×K	489.16	Joback Calculated Property
C_p,gas	216.92	J/mol×K	522.61	Joback Calculated Property
C_p,gas	226.34	J/mol×K	556.06	Joback Calculated Property
C_p,gas	235.20	J/mol×K	589.52	Joback Calculated Property
C_p,gas	243.50	J/mol×K	622.97	Joback Calculated Property
C_p,gas	251.29	J/mol×K	656.42	Joback Calculated Property
η	[0.0005290; 0.0024573]	Pa×s	[267.58; 455.71]

η	0.0024573	Pa×s	267.58	Joback Calculated Property
η	0.0016633	Pa×s	298.94	Joback Calculated Property
η	0.0012125	Pa×s	330.29	Joback Calculated Property
η	0.0009337	Pa×s	361.64	Joback Calculated Property
η	0.0007496	Pa×s	393.00	Joback Calculated Property
η	0.0006216	Pa×s	424.36	Joback Calculated Property
η	0.0005290	Pa×s	455.71	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

PENTANEDIOIC ACID, 2-ACETYL-, DIETHYL ESTER.

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.

.alpha.-Acetyl-.alpha.-methyl-gammabutyrolactone.

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

Cheméo Relay (1.0)
Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
Crippen Method
Crippen Method
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
Joback Method
McGowan Method
NIST Webbook

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