Chemical Properties of 2-Hexanone, 3-methyl- (CAS 2550-21-2)

InChI

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

InChI Key

GYWYASONLSQZBB-UHFFFAOYSA-N

Formula

C7H14O

SMILES

CCCC(C)C(C)=O

Molecular Weight¹

114.19

CAS

2550-21-2

Other Names

• 3-Methyl-2-hexanone
• 3-Methylhexanone
• 3-methylhexan-2-one
• CH3(CH2)2CH(CH3)COCH3

• 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.
• I_p : 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	0.3913		Relay (1.0) Calculated Property
ΔfG°	-123.30	kJ/mol	Joback Calculated Property
ΔfH°gas	-316.02	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.96	kJ/mol	Joback Calculated Property
ΔvapH°	45.10	kJ/mol	Relay (1.0) Calculated Property
IE	[9.19; 9.22]	eV
IE	9.19	eV	NIST
IE	9.22	eV	NIST
log10WS	-1.21		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	[832.00; 851.00]
Inp	832.00		NIST
Inp	844.40		NIST
Inp	851.00		NIST
Inp	844.40		NIST
Inp	832.00		NIST
Ip	1095.00		NIST
Tboil	[409.65; 417.00]	K
Tboil	411.15 ± 2.00	K	NIST
Tboil	410.65 ± 3.00	K	NIST
Tboil	411.00 ± 4.00	K	NIST
Tboil	Outlier 417.00 ± 5.00	K	NIST
Tboil	411.15 ± 2.00	K	NIST
Tboil	409.65 ± 1.00	K	NIST
Tc	594.42	K	Relay (1.0) Calculated Property
Tfus	198.40	K	Relay (1.0) Calculated Property
Vc	0.403	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; 202.64]	kPa	[308.02; 437.17]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.51146e+01
Coefficient B			-3.73663e+03
Coefficient C			-5.60060e+01
Temperature range, min.			308.02
Temperature range, max.			437.17
Pvap	1.33	kPa	308.02	Calculated Property
Pvap	2.96	kPa	322.37	Calculated Property
Pvap	6.07	kPa	336.72	Calculated Property
Pvap	11.60	kPa	351.07	Calculated Property
Pvap	20.87	kPa	365.42	Calculated Property
Pvap	35.64	kPa	379.77	Calculated Property
Pvap	58.16	kPa	394.12	Calculated Property
Pvap	91.21	kPa	408.47	Calculated Property
Pvap	138.09	kPa	422.82	Calculated Property
Pvap	202.64	kPa	437.17	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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