Chemical Properties of Methyl Isobutyl Ketone (CAS 108-10-1)

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InChI

InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3

InChI Key

NTIZESTWPVYFNL-UHFFFAOYSA-N

Formula

C6H12O

SMILES

CC(=O)CC(C)C

Molecular Weight¹

100.16

CAS

108-10-1

Other Names

• 2-Methyl-4-pentanal
• 2-Methyl-4-pentanone
• 2-Methylpropyl methyl ketone
• 2-Pentanone, 4-methyl-
• 4-Methyl-2-oxopentane
• 4-Methyl-2-pentanon
• 4-Methyl-2-pentanone
• 4-Methyl-pentan-2-on
• 4-Methylpentan-2-one
• 4-Metilpentan-2-one
• 4-methyl-2-pentanone (MIBK; methyl isobutyl ketone)
• Hexon
• Hexone
• Isobutyl methyl ketone
• Isobutyl-methylketon
• Isopropylacetone
• Ketone, isobutyl methyl
• MIBK
• MIK
• Methyl i-butyl ketone
• Methyl-2-pentanon,4-
• Methyl-isobutyl-cetone
• Methylisobutylketon
• Metilisobutilchetone
• Metyloizobutyloketon
• NSC 5712
• Rcra waste number U161
• Shell MIBK
• UN 1245
• ethyl iso-butyl ketone
• iso-C4H9COCH3

Sources

• Joback Method
• NIST Webbook
• Crippen Method

• Δ_cH°_solid: Standard solid 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).
• 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°_solid: Solid phase 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).
• Δ_vapH: Enthalpy of vaporization at a given temperature (kJ/mol).
• IE: Ionization energy (eV).
• logP_oct/wat: Octanol/Water partition coefficient.
• P_c: Critical Pressure (kPa).
• T_boil: Normal Boiling Point Temperature (K).
• T_c: Critical Temperature (K).
• T_fus: Normal melting (fusion) point (K).
• V_c: Critical Volume (m³/kg-mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-3694.60	kJ/mol	NIST
ΔfG°	-131.72	kJ/mol	Joback Calculated Property
ΔfH°gas	-291.20 ± 1.40	kJ/mol	NIST
ΔfH°solid	-381.50	kJ/mol	NIST
ΔfusH°	9.37	kJ/mol	Joback Calculated Property
ΔvapH°	[40.56; 42.50]	kJ/mol
ΔvapH°	40.65	kJ/mol	NIST
ΔvapH°	40.56	kJ/mol	NIST
ΔvapH°	42.50 ± 0.10	kJ/mol	NIST
ΔvapH°	41.00	kJ/mol	NIST
IE	[9.30; 9.42]	eV
IE	9.30 ± 0.01	eV	NIST
IE	9.30 ± 0.01	eV	NIST
IE	Outlier 9.42	eV	NIST
IE	9.34 ± 0.01	eV	NIST
IE	9.30 ± 0.02	eV	NIST
IE	9.30 ± 0.03	eV	NIST
logPoct/wat	1.62		Crippen Calculated Property
Pc	3390.00 ± 20.00	kPa	NIST
Pc	3270.00 ± 5.00	kPa	NIST
Pc	3280.00 ± 96.50	kPa	NIST
Tboil	[386.65; 392.00]	K
Tboil	390.00	K	NIST
Tboil	389.40 ± 0.30	K	NIST
Tboil	390.35 ± 0.50	K	NIST
Tboil	389.40	K	NIST
Tboil	389.20 ± 0.40	K	NIST
Tboil	389.00 ± 0.40	K	NIST
Tboil	389.45 ± 0.30	K	NIST
Tboil	389.10 ± 0.30	K	NIST
Tboil	388.43 ± 0.20	K	NIST
Tboil	389.00 ± 1.50	K	NIST
Tboil	389.35	K	NIST
Tboil	390.40 ± 0.50	K	NIST
Tboil	388.65 ± 2.00	K	NIST
Tboil	387.85 ± 2.00	K	NIST
Tboil	389.10 ± 3.00	K	NIST
Tboil	Outlier 392.00 ± 3.00	K	NIST
Tboil	387.65 ± 2.00	K	NIST
Tboil	388.15 ± 1.00	K	NIST
Tboil	389.05 ± 1.00	K	NIST
Tboil	388.15 ± 1.00	K	NIST
Tboil	388.25 ± 1.00	K	NIST
Tboil	389.70 ± 0.11	K	NIST
Tboil	388.95 ± 0.50	K	NIST
Tboil	389.35 ± 0.50	K	NIST
Tboil	389.06 ± 0.50	K	NIST
Tboil	387.15 ± 2.00	K	NIST
Tboil	390.90 ± 1.00	K	NIST
Tboil	Outlier 391.15 ± 1.00	K	NIST
Tboil	389.20 ± 1.00	K	NIST
Tboil	390.65 ± 2.00	K	NIST
Tboil	389.20 ± 0.40	K	NIST
Tboil	389.20 ± 0.20	K	NIST
Tboil	388.15 ± 2.00	K	NIST
Tboil	388.95 ± 1.00	K	NIST
Tboil	390.15 ± 2.00	K	NIST
Tboil	389.05 ± 0.50	K	NIST
Tboil	388.80 ± 1.00	K	NIST
Tboil	389.15 ± 1.50	K	NIST
Tboil	389.89 ± 0.10	K	NIST
Tboil	390.65 ± 0.50	K	NIST
Tboil	388.15 ± 0.50	K	NIST
Tboil	388.60 ± 1.00	K	NIST
Tboil	Outlier 386.85 ± 0.50	K	NIST
Tboil	389.40 ± 0.50	K	NIST
Tboil	388.65 ± 1.00	K	NIST
Tboil	390.15 ± 2.00	K	NIST
Tboil	389.65 ± 0.50	K	NIST
Tboil	387.15 ± 2.00	K	NIST
Tboil	389.40 ± 0.50	K	NIST
Tboil	388.15 ± 1.00	K	NIST
Tboil	389.40 ± 0.20	K	NIST
Tboil	387.65 ± 1.00	K	NIST
Tboil	390.00 ± 0.20	K	NIST
Tboil	388.65 ± 1.00	K	NIST
Tboil	Outlier 386.65 ± 3.00	K	NIST
Tboil	388.65 ± 1.00	K	NIST
Tboil	390.15 ± 2.00	K	NIST
Tboil	388.00 ± 5.00	K	NIST
Tboil	388.15 ± 1.00	K	NIST
Tc	[571.00; 575.50]	K
Tc	575.50 ± 0.50	K	NIST
Tc	574.60 ± 0.50	K	NIST
Tc	571.00	K	NIST
Tc	571.00 ± 1.11	K	NIST
Tfus	189.15	K	NIST
Vc	0.37	m3/kg-mol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[180.50; 187.90]	J/mol×K	[394.30; 415.75]
Cp,gas	180.50 ± 0.27	J/mol×K	394.3	NIST
Cp,gas	182.26 ± 0.27	J/mol×K	399.44	NIST
Cp,gas	184.31 ± 0.28	J/mol×K	405.15	NIST
Cp,gas	186.06 ± 0.28	J/mol×K	410.7	NIST
Cp,gas	187.90 ± 0.28	J/mol×K	415.75	NIST
Cp,liquid	211.90	J/mol×K	298.15	NIST
η	0.00	Pa×s	390.11	Joback Calculated Property
ΔvapH	[34.49; 42.50]	kJ/mol	[308.00; 389.40]
ΔvapH	40.10 ± 0.10	kJ/mol	308.0	NIST
ΔvapH	39.00 ± 0.10	kJ/mol	323.0	NIST
ΔvapH	38.00 ± 0.10	kJ/mol	338.0	NIST
ΔvapH	42.50	kJ/mol	340.5	NIST
ΔvapH	41.20	kJ/mol	342.0	NIST
ΔvapH	37.60	kJ/mol	347.0	NIST
ΔvapH	37.40 ± 0.10	kJ/mol	348.0	NIST
ΔvapH	38.70	kJ/mol	359.0	NIST
ΔvapH	39.20	kJ/mol	362.5	NIST
ΔvapH	37.00	kJ/mol	369.0	NIST
ΔvapH	40.61	kJ/mol	388.9	NIST
ΔvapH	34.49	kJ/mol	389.4	NIST

Molecular Descriptors

Joback and Reid Groups
>CH-	1
-CH2-	1
>C=O (nonring)	1
-CH3	3

Similar Compounds

Find more compounds similar to Methyl Isobutyl Ketone.

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