Chemical Properties of 2-Heptanone, 6-methyl- (CAS 928-68-7)

InChI

InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h7H,4-6H2,1-3H3

InChI Key

DPLGXGDPPMLJHN-UHFFFAOYSA-N

Formula

C8H16O

SMILES

CC(=O)CCCC(C)C

Molecular Weight¹

128.21

CAS

928-68-7

Other Names

• 2-Methyl-6-heptanone
• 6-Methyl-2-heptanone
• 6-Methylheptan-2-one
• Methyl isohexyl 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.
• 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	0.4550		Relay (1.0) Calculated Property
ΔfG°	-114.88	kJ/mol	Joback Calculated Property
ΔfH°gas	-350.26	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.55	kJ/mol	Joback Calculated Property
ΔvapH°	50.24	kJ/mol	Relay (1.0) Calculated Property
IE	9.39	eV	Relay (1.0) Calculated Property
log10WS	-1.92		Relay (1.0) Calculated Property
logPoct/wat	2.402		Crippen Calculated Property
McVol	125.150	ml/mol	McGowan Calculated Property
Pc	2726.86	kPa	Joback Calculated Property
Inp	[932.00; 965.00]
Inp	947.00		NIST
Inp	957.00		NIST
Inp	957.00		NIST
Inp	Outlier 932.00		NIST
Inp	956.00		NIST
Inp	957.00		NIST
Inp	962.00		NIST
Inp	954.00		NIST
Inp	957.00		NIST
Inp	955.00		NIST
Inp	954.00		NIST
Inp	965.00		NIST
Inp	956.00		NIST
Inp	954.00		NIST
Inp	949.00		NIST
Inp	957.00		NIST
Inp	963.00		NIST
Inp	956.00		NIST
Inp	Outlier 932.00		NIST
Inp	954.00		NIST
Inp	957.00		NIST
Ip	[1221.00; 1259.00]
Ip	1259.00		NIST
Ip	1228.00		NIST
Ip	1236.00		NIST
Ip	1236.00		NIST
Ip	1237.00		NIST
Ip	1228.00		NIST
Ip	1221.00		NIST
Ip	1247.00		NIST
Ip	1247.00		NIST
Ip	1247.00		NIST
Ip	1259.00		NIST
Ip	1247.00		NIST
Ip	1236.00		NIST
Tboil	[438.00; 444.00]	K
Tboil	444.00 ± 3.00	K	NIST
Tboil	444.00 ± 3.00	K	NIST
Tboil	438.00 ± 3.00	K	NIST
Tc	622.81	K	Relay (1.0) Calculated Property
Tfus	234.57	K	Relay (1.0) Calculated Property
Vc	0.459	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[175.80; 421.61]	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			1.29300e+00
Coefficient B			7.41760e-01
Coefficient C			-3.95900e-04
Coefficient D			7.44600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	175.80	J/mol×K	273.00	Calculated Property
Cp,gas	217.46	J/mol×K	353.78	Calculated Property
Cp,gas	254.98	J/mol×K	434.56	Calculated Property
Cp,gas	288.60	J/mol×K	515.33	Calculated Property
Cp,gas	318.55	J/mol×K	596.11	Calculated Property
Cp,gas	345.08	J/mol×K	676.89	Calculated Property
Cp,gas	368.42	J/mol×K	757.67	Calculated Property
Cp,gas	388.79	J/mol×K	838.44	Calculated Property
Cp,gas	406.45	J/mol×K	919.22	Calculated Property
Cp,gas	421.61	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0067893; 0.0002925]	Pa×s	[214.85; 430.84]	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			-1.12653e+01
Coefficient B			1.34773e+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.			214.85
Temperature range, max.			430.84
η	0.0067893	Pa×s	214.85	Calculated Property
η	0.0036149	Pa×s	238.85	Calculated Property
η	0.0021595	Pa×s	262.85	Calculated Property
η	0.0014062	Pa×s	286.85	Calculated Property
η	0.0009784	Pa×s	310.84	Calculated Property
η	0.0007171	Pa×s	334.84	Calculated Property
η	0.0005478	Pa×s	358.84	Calculated Property
η	0.0004329	Pa×s	382.84	Calculated Property
η	0.0003517	Pa×s	406.84	Calculated Property
η	0.0002925	Pa×s	430.84	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[329.62; 472.11]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.46939e+01
Coefficient B			-3.83364e+03
Coefficient C			-6.35120e+01
Temperature range, min.			329.62
Temperature range, max.			472.11
Pvap	1.33	kPa	329.62	Calculated Property
Pvap	2.99	kPa	345.45	Calculated Property
Pvap	6.17	kPa	361.28	Calculated Property
Pvap	11.82	kPa	377.12	Calculated Property
Pvap	21.26	kPa	392.95	Calculated Property
Pvap	36.25	kPa	408.78	Calculated Property
Pvap	58.99	kPa	424.61	Calculated Property
Pvap	92.14	kPa	440.45	Calculated Property
Pvap	138.84	kPa	456.28	Calculated Property
Pvap	202.65	kPa	472.11	Calculated Property

Similar Compounds

Find more compounds similar to 2-Heptanone, 6-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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