Chemical Properties of 4-Heptanone, 2,6-dimethyl- (CAS 108-83-8)

InChI

InChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3

InChI Key

PTTPXKJBFFKCEK-UHFFFAOYSA-N

Formula

C9H18O

SMILES

CC(C)CC(=O)CC(C)C

Molecular Weight¹

142.24

CAS

108-83-8

Other Names

• (iso-C4H9)2CO
• 2,6-Dimethyl-4-heptanone
• 2,6-Dimethyl-heptan-4-on
• 2,6-Dimethylheptan-4-one
• 2,6-Dimetil-eptan-4-one
• 2,6-dimethyl-4-heptanone (diisobutyl ketone)
• DIBK
• Di-isobutylcetone
• Diisobutilchetone
• Diisobutyl ketone
• Diisobutylketon
• ISOVALERONE
• Isobutyl ketone
• NSC 15136
• S-DIISOPROPYLACETONE
• UN 1157
• Valerone
• sym-Diisopropylacetone

• 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).
• 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_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).
• 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
ΔcH°liquid	-5705.50 ± 1.10	kJ/mol	NIST
ΔfG°	-108.90	kJ/mol	Joback Calculated Property
ΔfH°gas	-357.70 ± 1.20	kJ/mol	NIST
ΔfH°liquid	-408.60 ± 1.20	kJ/mol	NIST
ΔfusH°	13.62	kJ/mol	Joback Calculated Property
ΔvapH°	[50.90; 51.00]	kJ/mol
ΔvapH°	51.00	kJ/mol	NIST
ΔvapH°	50.92 ± 0.04	kJ/mol	NIST
ΔvapH°	50.90 ± 0.10	kJ/mol	NIST
IE	[8.98; 9.04]	eV
IE	9.01 ± 0.03	eV	NIST
IE	8.98 ± 0.01	eV	NIST
IE	9.04 ± 0.03	eV	NIST
log10WS	-2.39		Crippen Calculated Property
logPoct/wat	2.648		Crippen Calculated Property
McVol	139.240	ml/mol	McGowan Calculated Property
NFPA Fire	2		KDB
NFPA Health	1		KDB
Pc	2492.52	kPa	Joback Calculated Property
Inp	[935.00; 999.00]
Inp	954.70		NIST
Inp	935.00		NIST
Inp	943.00		NIST
Inp	962.10		NIST
Inp	951.20		NIST
Inp	961.00		NIST
Inp	953.00		NIST
Inp	956.00		NIST
Inp	956.00		NIST
Inp	945.00		NIST
Inp	955.00		NIST
Inp	983.00		NIST
Inp	955.00		NIST
Inp	Outlier 999.00		NIST
Inp	961.00		NIST
Inp	954.70		NIST
Inp	953.00		NIST
Inp	962.10		NIST
I	[1162.00; 1207.00]
I	1189.50		NIST
I	1178.00		NIST
I	1207.00		NIST
I	1162.00		NIST
I	1207.00		NIST
I	1207.00		NIST
Tboil	[397.15; 442.60]	K
Tboil	442.60	K	NIST
Tboil	442.55	K	NIST
Tboil	Outlier 397.15 ± 1.00	K	NIST
Tboil	442.50 ± 0.60	K	NIST
Tboil	442.50 ± 0.80	K	NIST
Tboil	442.50 ± 1.00	K	NIST
Tboil	441.30 ± 1.50	K	NIST
Tboil	441.20 ± 2.00	K	NIST
Tboil	441.20 ± 0.60	K	NIST
Tboil	441.39 ± 0.10	K	NIST
Tboil	442.00 ± 8.00	K	NIST
Tboil	438.15 ± 1.50	K	NIST
Tboil	441.00 ± 3.00	K	NIST
Tboil	438.90 ± 5.00	K	NIST
Tboil	439.00 ± 6.00	K	NIST
Tboil	438.00 ± 5.00	K	NIST
Tboil	438.15 ± 2.00	K	NIST
Tc	640.10	K	Joback Calculated Property
Tfus	[227.00; 231.70]	K
Tfus	231.65	K	NIST
Tfus	231.60 ± 3.00	K	NIST
Tfus	227.00 ± 0.60	K	NIST
Tfus	227.00 ± 0.60	K	NIST
Tfus	231.70 ± 2.00	K	NIST
Tfus	227.11 ± 0.07	K	NIST
Vc	0.533	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[297.92; 374.81]	J/mol×K	[458.31; 640.10]
Cp,gas	297.92	J/mol×K	458.31	Joback Calculated Property
Cp,gas	312.19	J/mol×K	488.61	Joback Calculated Property
Cp,gas	325.86	J/mol×K	518.91	Joback Calculated Property
Cp,gas	338.94	J/mol×K	549.20	Joback Calculated Property
Cp,gas	351.45	J/mol×K	579.50	Joback Calculated Property
Cp,gas	363.40	J/mol×K	609.80	Joback Calculated Property
Cp,gas	374.81	J/mol×K	640.10	Joback Calculated Property
Cp,liquid	297.30	J/mol×K	298.15	NIST
η	[0.0002572; 0.0112700]	Pa×s	[211.12; 458.31]
η	0.0112700	Pa×s	211.12	Joback Calculated Property
η	0.0035885	Pa×s	252.32	Joback Calculated Property
η	0.0015755	Pa×s	293.52	Joback Calculated Property
η	0.0008471	Pa×s	334.72	Joback Calculated Property
η	0.0005218	Pa×s	375.91	Joback Calculated Property
η	0.0003537	Pa×s	417.11	Joback Calculated Property
η	0.0002572	Pa×s	458.31	Joback Calculated Property
ΔvapH	[38.60; 49.80]	kJ/mol	[308.00; 393.50]
ΔvapH	49.80 ± 0.10	kJ/mol	308.00	NIST
ΔvapH	49.30 ± 0.10	kJ/mol	313.00	NIST
ΔvapH	48.40 ± 0.10	kJ/mol	323.00	NIST
ΔvapH	47.90 ± 0.10	kJ/mol	328.00	NIST
ΔvapH	47.10 ± 0.10	kJ/mol	338.00	NIST
ΔvapH	46.60 ± 0.10	kJ/mol	343.00	NIST
ΔvapH	46.10 ± 0.10	kJ/mol	348.00	NIST
ΔvapH	45.20 ± 0.10	kJ/mol	358.00	NIST
ΔvapH	38.60	kJ/mol	379.30	NIST
ΔvapH	46.80	kJ/mol	393.50	NIST
n0	1.41550		293.15	(Liquid...
ρl	[792.50; 809.04]	kg/m3	[293.20; 313.20]
ρl	809.04	kg/m3	293.20	Liquid-...
ρl	792.50	kg/m3	313.20	Liquid-...

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[330.63; 467.75]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.50856e+01
Coefficient B			-3.94760e+03
Coefficient C			-6.38620e+01
Temperature range, min.			330.63
Temperature range, max.			467.75
Pvap	1.33	kPa	330.63	Calculated Property
Pvap	2.97	kPa	345.87	Calculated Property
Pvap	6.08	kPa	361.10	Calculated Property
Pvap	11.61	kPa	376.34	Calculated Property
Pvap	20.90	kPa	391.57	Calculated Property
Pvap	35.69	kPa	406.81	Calculated Property
Pvap	58.23	kPa	422.04	Calculated Property
Pvap	91.29	kPa	437.28	Calculated Property
Pvap	138.16	kPa	452.51	Calculated Property
Pvap	202.67	kPa	467.75	Calculated Property
Pvap	[2.43e-04; 2359.43]	kPa	[227.17; 615.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			1.12806e+02
Coefficient B			-9.95574e+03
Coefficient C			-1.43270e+01
Coefficient D			8.33011e-06
Temperature range, min.			227.17
Temperature range, max.			615.00
Pvap	2.43e-04	kPa	227.17	Calculated Property
Pvap	0.03	kPa	270.26	Calculated Property
Pvap	0.61	kPa	313.35	Calculated Property
Pvap	5.73	kPa	356.45	Calculated Property
Pvap	29.81	kPa	399.54	Calculated Property
Pvap	105.16	kPa	442.63	Calculated Property
Pvap	285.20	kPa	485.72	Calculated Property
Pvap	645.37	kPa	528.82	Calculated Property
Pvap	1288.38	kPa	571.91	Calculated Property
Pvap	2359.43	kPa	615.00	Calculated Property

Similar Compounds

Find more compounds similar to 4-Heptanone, 2,6-dimethyl-.

Mixtures

• 4-Heptanone, 2,6-dimethyl- + Propanoic acid + Water
• 4-Heptanone, 2,6-dimethyl- + Water
• 4-Heptanone, 2,6-dimethyl- + 2-Heptanone, 4,6-dimethyl-
• 4-Heptanone, 2,6-dimethyl- + Acetic acid + Water
• Citric acid + 4-Heptanone, 2,6-dimethyl- + Water
• 4-Heptanone, 2,6-dimethyl- + Maleic acid + Water
• 4-Heptanone, 2,6-dimethyl- + Oxalic acid + Water

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• (Liquid + liquid) equilibria of (water + propionic acid + methyl isoamyl ketone or diisobutyl ketone or ethyl isoamyl keton) at T = 298.2 K
• Quaternary phase equilibrium of water-carboxylic acid mixture (formic-propionic acid or acetic-propionic acid)-solvent liquid systems at 298.15 K
• Liquid-liquid equilibrium data and thermophysical properties for ternary systems composed of water, acetic acid and different solvents
• Extraction of Citric Acid and Maleic Acid from Their Aqueous Solutions Using a Phosphorus-Bonded Extractant, Tri-n-octylphosphineoxide, and a Secondary Amine, Dioctylamine
• Comparison of Extractability of Oxalic Acid from Dilute Aqueous Solutions Using Dioctylamine and Trioctylphosphine Oxide
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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