Chemical Properties of 2-Butanone, 3-methyl- (CAS 563-80-4)

InChI

InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3

InChI Key

SYBYTAAJFKOIEJ-UHFFFAOYSA-N

Formula

C5H10O

SMILES

CC(=O)C(C)C

Molecular Weight¹

86.13

CAS

563-80-4

Other Names

• 2-Acetylpropane
• 2-Methylbutan-3-one
• 3-METHYL-2-BUTANONE
• 3-Methyl-2-butanoate
• 3-Methylbutan-2-one
• 3-methylbutanone
• Isopropyl methyl ketone
• Ketone, isopropyl methyl
• METHYLBUTANONE
• MIPK
• Methyl butanone-2
• Methyl isopropyl ketone
• NSC 9379
• UN 2397
• iso-C3H7COCH3

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• μ : Dipole Moment (debye).
• 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_fH°_liquid : Liquid phase 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).
• P_vap : Vapor pressure (kPa).
• n₀ : Refractive Index.
• ρ_c : Critical density (kg/m³).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3310		KDB
PAff	836.30	kJ/mol	NIST
BasG	804.40	kJ/mol	NIST
ΔcH°liquid	-3097.20 ± 0.80	kJ/mol	NIST
μ	2.80	debye	KDB
ΔfG°	-140.14	kJ/mol	Joback Calculated Property
ΔfH°gas	-262.57 ± 0.87	kJ/mol	NIST
ΔfH°liquid	-299.47 ± 0.86	kJ/mol	NIST
ΔfusH°	6.78	kJ/mol	Joback Calculated Property
ΔvapH°	[36.80; 36.90]	kJ/mol
ΔvapH°	36.87	kJ/mol	NIST
ΔvapH°	36.81	kJ/mol	NIST
ΔvapH°	36.80	kJ/mol	NIST
ΔvapH°	36.90	kJ/mol	NIST
IE	[9.30; 9.36]	eV
IE	9.31 ± 0.02	eV	NIST
IE	9.30 ± 0.01	eV	NIST
IE	9.30 ± 0.01	eV	NIST
IE	9.30 ± 0.04	eV	NIST
IE	Outlier 9.36	eV	NIST
IE	9.30 ± 0.01	eV	NIST
IE	9.30 ± 0.02	eV	NIST
IE	9.32 ± 0.02	eV	NIST
log10WS	[-0.12; -0.12]
log10WS	-0.12		Aq. Sol...
log10WS	-0.12		Estimat...
logPoct/wat	1.231		Crippen Calculated Property
McVol	82.880	ml/mol	McGowan Calculated Property
Pc	[3800.00; 3850.00]	kPa
Pc	3850.00	kPa	KDB
Pc	3800.00 ± 20.00	kPa	NIST
Pc	3850.00 ± 48.30	kPa	NIST
ρc	278.21 ± 24.98	kg/m3	NIST
Inp	[625.00; 673.00]
Inp	640.90		NIST
Inp	642.78		NIST
Inp	639.36		NIST
Inp	639.89		NIST
Inp	640.49		NIST
Inp	641.53		NIST
Inp	643.00		NIST
Inp	640.00		NIST
Inp	640.00		NIST
Inp	642.00		NIST
Inp	646.00		NIST
Inp	627.00		NIST
Inp	650.00		NIST
Inp	647.20		NIST
Inp	636.00		NIST
Inp	Outlier 673.00		NIST
Inp	640.00		NIST
Inp	625.00		NIST
Inp	641.00		NIST
Inp	657.00		NIST
Inp	Outlier 666.10		NIST
Inp	628.00		NIST
Inp	638.00		NIST
Inp	659.00		NIST
Inp	654.00		NIST
Inp	628.00		NIST
Inp	639.00		NIST
Inp	637.00		NIST
Inp	658.00		NIST
Inp	641.00		NIST
Inp	653.00		NIST
Inp	640.00		NIST
Inp	640.00		NIST
Inp	641.00		NIST
Inp	642.00		NIST
Inp	641.00		NIST
Inp	635.00		NIST
Inp	636.00		NIST
Inp	642.00		NIST
Inp	650.00		NIST
Inp	647.00		NIST
Inp	651.00		NIST
Inp	650.00		NIST
Inp	640.90		NIST
Inp	641.53		NIST
Inp	646.00		NIST
Inp	641.00		NIST
Inp	659.00		NIST
Inp	640.00		NIST
Inp	Outlier 673.00		NIST
Inp	658.00		NIST
Inp	642.00		NIST
Inp	650.00		NIST
I	[918.00; 989.00]
I	965.00		NIST
I	949.40		NIST
I	954.40		NIST
I	959.60		NIST
I	943.20		NIST
I	929.00		NIST
I	936.00		NIST
I	929.00		NIST
I	929.00		NIST
I	918.00		NIST
I	929.00		NIST
I	925.00		NIST
I	927.00		NIST
I	Outlier 989.00		NIST
I	956.00		NIST
I	929.00		NIST
I	929.00		NIST
I	970.00		NIST
I	949.00		NIST
I	936.00		NIST
I	918.00		NIST
I	929.00		NIST
I	965.00		NIST
S°liquid	268.50	J/mol×K	NIST
Tboil	[365.15; 389.50]	K
Tboil	367.48	K	KDB
Tboil	367.70	K	NIST
Tboil	367.40	K	NIST
Tboil	Outlier 389.50 ± 0.30	K	NIST
Tboil	368.30 ± 0.60	K	NIST
Tboil	368.00 ± 0.40	K	NIST
Tboil	366.65 ± 1.00	K	NIST
Tboil	367.15 ± 1.00	K	NIST
Tboil	367.65 ± 1.00	K	NIST
Tboil	367.35 ± 0.50	K	NIST
Tboil	367.65 ± 1.00	K	NIST
Tboil	367.90 ± 0.50	K	NIST
Tboil	366.15 ± 2.00	K	NIST
Tboil	367.35 ± 0.50	K	NIST
Tboil	368.55 ± 2.00	K	NIST
Tboil	365.65 ± 2.00	K	NIST
Tboil	368.60 ± 0.50	K	NIST
Tboil	368.15 ± 2.00	K	NIST
Tboil	366.70 ± 0.50	K	NIST
Tboil	367.41 ± 0.50	K	NIST
Tboil	365.15 ± 5.00	K	NIST
Tboil	367.30 ± 1.00	K	NIST
Tboil	366.15 ± 1.00	K	NIST
Tboil	366.65 ± 2.00	K	NIST
Tboil	365.65 ± 5.00	K	NIST
Tboil	366.65 ± 1.00	K	NIST
Tboil	366.65 ± 1.00	K	NIST
Tboil	368.15 ± 2.00	K	NIST
Tboil	365.15 ± 2.00	K	NIST
Tboil	366.65 ± 1.00	K	NIST
Tboil	368.65 ± 1.00	K	NIST
Tboil	367.65 ± 2.00	K	NIST
Tboil	368.30 ± 2.00	K	NIST
Tboil	367.15 ± 1.00	K	NIST
Tboil	367.65 ± 2.00	K	NIST
Tboil	366.15 ± 1.00	K	NIST
Tboil	366.65 ± 1.00	K	NIST
Tboil	365.55 ± 0.30	K	NIST
Tboil	367.65 ± 2.00	K	NIST
Tboil	366.65 ± 1.00	K	NIST
Tboil	366.65 ± 1.00	K	NIST
Tboil	366.65 ± 1.00	K	NIST
Tc	[553.10; 553.40]	K
Tc	553.40	K	KDB
Tc	553.10 ± 0.40	K	NIST
Tc	553.40	K	NIST
Tc	553.40 ± 0.83	K	NIST
Tfus	[178.75; 181.15]	K
Tfus	181.00	K	KDB
Tfus	180.78	K	Aq. Sol...
Tfus	178.75 ± 0.40	K	NIST
Tfus	181.15 ± 0.60	K	NIST
Ttriple	180.01 ± 0.06	K	NIST
Vc	0.310	m3/kmol	KDB
Zc	0.2593860		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[139.58; 172.09]	J/mol×K	[358.15; 473.15]
Cp,gas	139.58	J/mol×K	358.15	NIST
Cp,gas	146.82	J/mol×K	383.15	NIST
Cp,gas	154.26	J/mol×K	408.15	NIST
Cp,gas	161.25	J/mol×K	433.15	NIST
Cp,gas	166.77	J/mol×K	453.15	NIST
Cp,gas	172.09	J/mol×K	473.15	NIST
Cp,liquid	[179.90; 180.00]	J/mol×K	[298.15; 298.15]
Cp,liquid	180.00	J/mol×K	298.15	NIST
Cp,liquid	179.90	J/mol×K	298.15	NIST
η	[0.0002843; 0.0056166]	Pa×s	[181.04; 367.23]
η	0.0056166	Pa×s	181.04	Joback Calculated Property
η	0.0023744	Pa×s	212.07	Joback Calculated Property
η	0.0012505	Pa×s	243.10	Joback Calculated Property
η	0.0007615	Pa×s	274.13	Joback Calculated Property
η	0.0005129	Pa×s	305.17	Joback Calculated Property
η	0.0003716	Pa×s	336.20	Joback Calculated Property
η	0.0002843	Pa×s	367.23	Joback Calculated Property
ΔfusH	[9.34; 9.34]	kJ/mol	[180.00; 180.01]
ΔfusH	9.34	kJ/mol	180.00	NIST
ΔfusH	9.34	kJ/mol	180.00	NIST
ΔfusH	9.34	kJ/mol	180.01	NIST
ΔvapH	[32.30; 35.50]	kJ/mol	[327.00; 452.50]
ΔvapH	35.00 ± 0.10	kJ/mol	327.00	NIST
ΔvapH	35.50	kJ/mol	340.00	NIST
ΔvapH	33.80 ± 0.10	kJ/mol	346.00	NIST
ΔvapH	35.00	kJ/mol	352.50	NIST
ΔvapH	32.30 ± 0.10	kJ/mol	367.00	NIST
ΔvapH	32.35	kJ/mol	367.40	NIST
ΔvapH	33.80	kJ/mol	389.00	NIST
ΔvapH	32.60	kJ/mol	452.50	NIST
n0	[1.38620; 1.38620]		[298.15; 298.15]
n0	1.38620		298.15	Isother...
n0	1.38620		298.15	Vapor-L...
ρl	[778.62; 808.30]	kg/m3	[288.15; 318.15]
ρl	808.30	kg/m3	288.15	Thermal...
ρl	803.00	kg/m3	293.00	KDB
ρl	799.55	kg/m3	298.15	Vapour-...
ρl	800.63	kg/m3	298.15	Liquid-...
ρl	798.51	kg/m3	298.15	Thermal...
ρl	788.60	kg/m3	308.15	Thermal...
ρl	778.62	kg/m3	318.15	Thermal...
ΔfusS	51.90	J/mol×K	180.01	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[273.22; 390.44]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.42556e+01
Coefficient B			-2.91500e+03
Coefficient C			-6.45290e+01
Temperature range, min.			273.22
Temperature range, max.			390.44
Pvap	1.33	kPa	273.22	Calculated Property
Pvap	3.03	kPa	286.24	Calculated Property
Pvap	6.28	kPa	299.27	Calculated Property
Pvap	12.07	kPa	312.29	Calculated Property
Pvap	21.71	kPa	325.32	Calculated Property
Pvap	36.95	kPa	338.34	Calculated Property
Pvap	59.92	kPa	351.37	Calculated Property
Pvap	93.18	kPa	364.39	Calculated Property
Pvap	139.65	kPa	377.42	Calculated Property
Pvap	202.64	kPa	390.44	Calculated Property
Pvap	[2.35e-05; 3934.08]	kPa	[181.15; 553.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			2.01851e+02
Coefficient B			-1.16914e+04
Coefficient C			-2.86327e+01
Coefficient D			2.74487e-05
Temperature range, min.			181.15
Temperature range, max.			553.00
Pvap	2.35e-05	kPa	181.15	Calculated Property
Pvap	0.02	kPa	222.47	Calculated Property
Pvap	0.83	kPa	263.78	Calculated Property
Pvap	9.86	kPa	305.10	Calculated Property
Pvap	52.54	kPa	346.42	Calculated Property
Pvap	174.91	kPa	387.73	Calculated Property
Pvap	443.66	kPa	429.05	Calculated Property
Pvap	968.92	kPa	470.37	Calculated Property
Pvap	1970.91	kPa	511.68	Calculated Property
Pvap	3934.08	kPa	553.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Butanone, 3-methyl-.

Mixtures

• 2-Butanone, 3-methyl- + Isopropyl Alcohol
• 2-Butanone, 3-methyl- + Pentane, 2,2,4-trimethyl-
• 2-Butanone, 3-methyl- + Isopropyl Alcohol + Pentane, 2,2,4-trimethyl-
• 2-Butanone, 3-methyl- + Butane, 2,3-dimethyl-
• Diisopropyl ether + 2-Butanone, 3-methyl-
• Diisopropyl ether + 2-Butanone, 3-methyl- + Butane, 2,3-dimethyl-
• 2-Butanone, 3-methyl- + Water
• 2-Butanone, 3-methyl- + Pentane, 2-methyl-
• 2-Butanone, 3-methyl- + 2-Butanol, 3-methyl-
• 2-Butanone, 3-methyl- + Pentane, 2-methyl- + 2-Butanol, 3-methyl-
• Phenol, 2-methyl- + 2-Butanone, 3-methyl- + Water
• 2-Butanone, 3-methyl- + Phenol, 3-methyl- + Water
• p-Cresol + 2-Butanone, 3-methyl- + Water
• 2-Butanone, 3-methyl- + Hydroquinone + Water
• Resorcinol + 2-Butanone, 3-methyl- + Water
• 2-Butanone, 3-methyl- + Phenol + Water
• 2-Butanone, 3-methyl- + Propanoic acid + Water
• 2-Butanone, 3-methyl- + 1,2-Benzenediol + Water

Sources

• KDB Pure (Korean Thermophysical Properties Databank)
• KDB Vapor Pressure Data
• Crippen Method
• Isothermal vapour liquid equilibria in the binary and ternary systems composed of 2-propanol, 3-methyl-2-butanone and 2,2,4-trimethylpentane
• Vapour-liquid equilibria in binary and ternary systems composed of 2,3-dimethylbutane, diisopropyl ether, and 3-methyl-2-butanone at 313.15, 323.15 and 313.15 K
• Liquid-liquid equilibria for the pseudo-ternary system {aqueous sulfuric acid solution + methyl ethyl ketone or methyl isopropyl ketone + phosphonium-based ionic liquids} at 298.15 K and atmospheric pressure
• Activity coefficients at infinite dilution for different alcohols and ketones in [EMpy][ESO4]: Experimental data and modeling with PC-SAFT
• Determination and modeling of liquid-liquid equilibrium for ternary mixtures of methyl isopropyl ketone, cresol isomers and water
• Ternary liquid-liquid equilibria for methyl isopropyl ketone + (resorcinol or hydroquinone) + water systems at different temperatures
• Screening solvents to extract phenol from aqueous solutions by the COSMO-SAC model and extraction process simulation
• Salting-out effect of NaCl and KCl on the ternary LLE data for the systems of (water + propionic acid + isopropyl methyl ketone) and of (water + propionic acid + isobutyl methyl ketone)
• Extraction of o-, m- and p-cresol from aqueous solution with methyl isopropyl ketone: Equilibrium, correlations, and COSMO-RS predictions
• Experimental result and data correlation of liquid-liquid equilibrium for methyl isopropyl ketone + o, m, p-dihydroxybenzene + water at 333.15 K, 343.15 K and 353.15 K
• Experimental Determination and Correlation of Liquid Liquid Equilibria for Methyl Isopropyl Ketone + Phenol + Water Mixtures at 298.15, 313.15, and 323.15 K
• Thermal and Volumetric Properties of Some C5 and C6 Alkanones at Infinite Dilution in Water
• Air-Water Partitioning of C5 and C6 Alkanones: Measurement, Critical Compilation, Correlation, and Recommended Data
• Vapor-Liquid Equilibria in the Binary and Ternary Systems Composed of 2-Methylpentane, 3-Methyl-2-butanone and 3-Methyl-2-butanol
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.