Chemical Properties of 2-Hexanone, 4-methyl- (CAS 105-42-0)

InChI

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

InChI Key

XUPXMIAWKPTZLZ-UHFFFAOYSA-N

Formula

C7H14O

SMILES

CCC(C)CC(C)=O

Molecular Weight¹

114.19

CAS

105-42-0

Other Names

• 4-Methyl-2-hexanone
• 4-Methylhexan-2-one
• Methyl 2-methylbutyl 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).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-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	0.4021		Relay (1.0) Calculated Property
ΔfG°	-123.30	kJ/mol	Joback Calculated Property
ΔfH°gas	-326.22	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.96	kJ/mol	Joback Calculated Property
ΔvapH°	44.80	kJ/mol	Relay (1.0) Calculated Property
IE	9.37	eV	Relay (1.0) Calculated Property
log10WS	-1.60		Relay (1.0) Calculated Property
logPoct/wat	2.012		Crippen Calculated Property
McVol	111.060	ml/mol	McGowan Calculated Property
Pc	3022.28	kPa	Joback Calculated Property
Inp	[828.00; 850.00]
Inp	846.00		NIST
Inp	828.00		NIST
Inp	850.00		NIST
Inp	850.00		NIST
Inp	828.00		NIST
Tboil	[410.15; 419.65]	K
Tboil	410.15 ± 2.00	K	NIST
Tboil	410.65 ± 2.00	K	NIST
Tboil	414.15 ± 1.00	K	NIST
Tboil	411.00 ± 4.00	K	NIST
Tboil	412.57 ± 2.00	K	NIST
Tboil	Outlier 419.65 ± 10.00	K	NIST
Tc	596.19	K	Relay (1.0) Calculated Property
Tfus	206.83	K	Relay (1.0) Calculated Property
Vc	0.395	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[154.59; 370.02]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			2.20200e+00
Coefficient B			6.46760e-01
Coefficient C			-3.41500e-04
Coefficient D			6.25600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	154.59	J/mol×K	273.00	Calculated Property
Cp,gas	191.04	J/mol×K	353.78	Calculated Property
Cp,gas	223.90	J/mol×K	434.56	Calculated Property
Cp,gas	253.37	J/mol×K	515.33	Calculated Property
Cp,gas	279.64	J/mol×K	596.11	Calculated Property
Cp,gas	302.92	J/mol×K	676.89	Calculated Property
Cp,gas	323.40	J/mol×K	757.67	Calculated Property
Cp,gas	341.28	J/mol×K	838.44	Calculated Property
Cp,gas	356.75	J/mol×K	919.22	Calculated Property
Cp,gas	370.02	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0065747; 0.0002839]	Pa×s	[203.58; 415.74]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.11822e+01
Coefficient B			1.25357e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			203.58
Temperature range, max.			415.74
η	0.0065747	Pa×s	203.58	Calculated Property
η	0.0034702	Pa×s	227.15	Calculated Property
η	0.0020654	Pa×s	250.73	Calculated Property
η	0.0013440	Pa×s	274.30	Calculated Property
η	0.0009361	Pa×s	297.87	Calculated Property
η	0.0006875	Pa×s	321.45	Calculated Property
η	0.0005267	Pa×s	345.02	Calculated Property
η	0.0004175	Pa×s	368.60	Calculated Property
η	0.0003403	Pa×s	392.17	Calculated Property
η	0.0002839	Pa×s	415.74	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[307.22; 438.79]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.49147e+01
Coefficient B			-3.67859e+03
Coefficient C			-5.57280e+01
Temperature range, min.			307.22
Temperature range, max.			438.79
Pvap	1.33	kPa	307.22	Calculated Property
Pvap	2.98	kPa	321.84	Calculated Property
Pvap	6.12	kPa	336.46	Calculated Property
Pvap	11.70	kPa	351.08	Calculated Property
Pvap	21.05	kPa	365.70	Calculated Property
Pvap	35.93	kPa	380.31	Calculated Property
Pvap	58.55	kPa	394.93	Calculated Property
Pvap	91.65	kPa	409.55	Calculated Property
Pvap	138.45	kPa	424.17	Calculated Property
Pvap	202.66	kPa	438.79	Calculated Property

Similar Compounds

Find more compounds similar to 2-Hexanone, 4-methyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.