Chemical Properties of 2-Hexanone, 5-methyl- (CAS 110-12-3)

InChI

InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3

InChI Key

FFWSICBKRCICMR-UHFFFAOYSA-N

Formula

C7H14O

SMILES

CC(=O)CCC(C)C

Molecular Weight¹

114.19

CAS

110-12-3

Other Names

• (CH3)2CHCH2CH2COCH3
• 2-Methyl-5-Hexanone
• 3-Methylbutyl methyl ketone
• 5-Methylhexan-2-one
• 5-methyl-2-hexanone
• Ketone, methyl isoamyl
• MIAK
• Methyl isoamyl ketone
• Methyl isopentyl ketone
• UN 2302
• isoamyl methyl ketone
• isopentyl methyl ketone

• 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_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).
• NFPA Fire : NFPA Fire Rating.
• NFPA Health : NFPA Health Rating.
• P_c : Critical Pressure (kPa).
• P_vap : Vapor 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	0.4155		Relay (1.0) Calculated Property
ΔfG°	-123.30	kJ/mol	Joback Calculated Property
ΔfH°gas	-319.05	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.96	kJ/mol	Joback Calculated Property
ΔvapH°	44.13	kJ/mol	Relay (1.0) Calculated Property
IE	9.28 ± 0.01	eV	NIST
log10WS	-1.33		Aq. Solubility Prediction
logPoct/wat	2.012		Crippen Calculated Property
McVol	111.060	ml/mol	McGowan Calculated Property
NFPA Fire	2		KDB
NFPA Health	1		KDB
Pc	3022.28	kPa	Joback Calculated Property
Inp	[819.00; 865.00]
Inp	836.50		NIST
Inp	838.00		NIST
Inp	835.00		NIST
Inp	836.00		NIST
Inp	837.00		NIST
Inp	836.00		NIST
Inp	819.00		NIST
Inp	857.00		NIST
Inp	825.00		NIST
Inp	830.90		NIST
Inp	Outlier 862.00		NIST
Inp	Outlier 862.00		NIST
Inp	835.00		NIST
Inp	832.00		NIST
Inp	825.00		NIST
Inp	832.00		NIST
Inp	832.00		NIST
Inp	832.00		NIST
Inp	835.00		NIST
Inp	Outlier 865.00		NIST
Inp	831.00		NIST
Inp	836.00		NIST
Inp	839.00		NIST
Inp	835.00		NIST
Inp	825.00		NIST
Inp	835.00		NIST
Inp	836.00		NIST
Inp	828.00		NIST
Inp	Outlier 862.00		NIST
Inp	857.00		NIST
Inp	832.00		NIST
Inp	835.00		NIST
Inp	831.00		NIST
I	[1140.00; 1190.00]
I	1172.10		NIST
I	1156.10		NIST
I	1160.90		NIST
I	1166.30		NIST
I	1150.00		NIST
I	1142.00		NIST
I	1168.00		NIST
I	Outlier 1190.00		NIST
I	1155.00		NIST
I	1154.00		NIST
I	1186.00		NIST
I	1141.00		NIST
I	1146.00		NIST
I	1154.00		NIST
I	1140.00		NIST
I	1188.00		NIST
I	1156.00		NIST
I	1154.00		NIST
I	1140.00		NIST
Tboil	[407.65; 418.05]	K
Tboil	417.20	K	NIST
Tboil	418.05	K	NIST
Tboil	417.35 ± 1.00	K	NIST
Tboil	409.05 ± 1.00	K	NIST
Tboil	417.40 ± 0.50	K	NIST
Tboil	408.15 ± 2.00	K	NIST
Tboil	417.00 ± 3.00	K	NIST
Tboil	416.45 ± 1.00	K	NIST
Tboil	417.15 ± 2.00	K	NIST
Tboil	417.15 ± 2.00	K	NIST
Tboil	410.15 ± 2.00	K	NIST
Tboil	407.65 ± 2.00	K	NIST
Tboil	416.15 ± 2.00	K	NIST
Tboil	416.00 ± 5.00	K	NIST
Tc	588.56	K	Relay (1.0) Calculated Property
Tfus	[199.25; 199.30]	K
Tfus	199.25	K	NIST
Tfus	199.30 ± 0.60	K	NIST
Vc	0.400	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[215.47; 278.88]	J/mol×K	[412.99; 593.63]
Cp,gas	215.47	J/mol×K	412.99	Joback Calculated Property
Cp,gas	227.17	J/mol×K	443.10	Joback Calculated Property
Cp,gas	238.41	J/mol×K	473.20	Joback Calculated Property
Cp,gas	249.19	J/mol×K	503.31	Joback Calculated Property
Cp,gas	259.52	J/mol×K	533.42	Joback Calculated Property
Cp,gas	269.42	J/mol×K	563.52	Joback Calculated Property
Cp,gas	278.88	J/mol×K	593.63	Joback Calculated Property
η	[0.0002897; 0.0065747]	Pa×s	[203.58; 412.99]
η	0.0065747	Pa×s	203.58	Joback Calculated Property
η	0.0026700	Pa×s	238.48	Joback Calculated Property
η	0.0013648	Pa×s	273.38	Joback Calculated Property
η	0.0008121	Pa×s	308.28	Joback Calculated Property
η	0.0005371	Pa×s	343.19	Joback Calculated Property
η	0.0003833	Pa×s	378.09	Joback Calculated Property
η	0.0002897	Pa×s	412.99	Joback Calculated Property
n0	[1.40510; 1.40740]		[293.15; 293.20]
n0	1.40740		293.15	(Liquid + liquid) equilibria of (water + propionic acid + methyl isoamyl ketone or diisobutyl ketone or ethyl isoamyl keton) at T = 298.2 K
n0	1.40510		293.20	Experimental and Correlational Study of Phase Equilibria in Aqueous Solutions of Formic and Butyric Acids with Isoamyl Acetate and Methyl Isoamyl Ketone at T = 298.15 K
ρl	887.90	kg/m3	293.20	Experimental study of phase equilibria in aqueous mixtures of phosphoric acid with isoamyl acetate and methyl isoamyl ketone at T = (298.2, 308.2, and 318.2) K

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[311.86; 439.81]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.53053e+01
Coefficient B			-3.82231e+03
Coefficient C			-5.73400e+01
Temperature range, min.			311.86
Temperature range, max.			439.81
Pvap	1.33	kPa	311.86	Calculated Property
Pvap	2.95	kPa	326.08	Calculated Property
Pvap	6.03	kPa	340.29	Calculated Property
Pvap	11.51	kPa	354.51	Calculated Property
Pvap	20.70	kPa	368.73	Calculated Property
Pvap	35.38	kPa	382.94	Calculated Property
Pvap	57.82	kPa	397.16	Calculated Property
Pvap	90.83	kPa	411.38	Calculated Property
Pvap	137.79	kPa	425.59	Calculated Property
Pvap	202.67	kPa	439.81	Calculated Property
Pvap	[2.42e-05; 2974.72]	kPa	[199.25; 601.00]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			1.08727e+02
Coefficient B			-9.25172e+03
Coefficient C			-1.38402e+01
Coefficient D			8.92111e-06
Temperature range, min.			199.25
Temperature range, max.			601.00
Pvap	2.42e-05	kPa	199.25	Calculated Property
Pvap	8.64e-03	kPa	243.89	Calculated Property
Pvap	0.37	kPa	288.53	Calculated Property
Pvap	4.74	kPa	333.17	Calculated Property
Pvap	29.36	kPa	377.81	Calculated Property
Pvap	114.46	kPa	422.44	Calculated Property
Pvap	329.40	kPa	467.08	Calculated Property
Pvap	774.07	kPa	511.72	Calculated Property
Pvap	1587.72	kPa	556.36	Calculated Property
Pvap	2974.72	kPa	601.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Hexanone, 5-methyl-.

Mixtures

• 2-Hexanone, 5-methyl- + Propanoic acid + Water
• 2-Hexanone, 5-methyl- + Water
• 2-Hexanone, 5-methyl- + Water + Phosphoric Acid
• 2-Hexanone, 5-methyl- + Formic acid + Water
• 2-Hexanone, 5-methyl- + Butanoic acid + Water

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• (Liquid + liquid) equilibria of (water + propionic acid + methyl isoamyl ketone or diisobutyl ketone or ethyl isoamyl keton) at T = 298.2 K
• Experimental study of phase equilibria in aqueous mixtures of phosphoric acid with isoamyl acetate and methyl isoamyl ketone at T = (298.2, 308.2, and 318.2) K
• Experimental and Correlational Study of Phase Equilibria in Aqueous Solutions of Formic and Butyric Acids with Isoamyl Acetate and Methyl Isoamyl Ketone at T = 298.15 K
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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