Chemical Properties of 3-Heptanone, 6-methyl- (CAS 624-42-0)

InChI

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

InChI Key

CCCIYAQYQZQDIZ-UHFFFAOYSA-N

Formula

C8H16O

SMILES

CCC(=O)CCC(C)C

Molecular Weight¹

128.21

CAS

624-42-0

Other Names

• 2-methyl-5-heptanone
• 6-Methylheptan-3-one
• 6-methyl-3-heptanone
• ethyl isoamyl 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).
• n₀ : Refractive Index.
• 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	0.4301		Relay (1.0) Calculated Property
ΔfG°	-114.88	kJ/mol	Joback Calculated Property
ΔfH°gas	-345.60	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.55	kJ/mol	Joback Calculated Property
ΔvapH°	45.64	kJ/mol	Relay (1.0) Calculated Property
IE	9.17	eV	Relay (1.0) Calculated Property
log10WS	-1.93		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	941.00		NIST
Ip	[1231.00; 1263.00]
Ip	1263.00		NIST
Ip	1231.00		NIST
Tboil	430.10	K	Relay (1.0) Calculated Property
Tc	609.84	K	Relay (1.0) Calculated Property
Tfus	251.66	K	Relay (1.0) Calculated Property
Vc	0.460	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

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; 202.66]	kPa	[327.22; 462.07]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.51673e+01
Coefficient B			-3.93631e+03
Coefficient C			-6.26780e+01
Temperature range, min.			327.22
Temperature range, max.			462.07
Pvap	1.33	kPa	327.22	Calculated Property
Pvap	2.96	kPa	342.20	Calculated Property
Pvap	6.06	kPa	357.19	Calculated Property
Pvap	11.57	kPa	372.17	Calculated Property
Pvap	20.82	kPa	387.15	Calculated Property
Pvap	35.57	kPa	402.14	Calculated Property
Pvap	58.07	kPa	417.12	Calculated Property
Pvap	91.11	kPa	432.10	Calculated Property
Pvap	138.02	kPa	447.09	Calculated Property
Pvap	202.66	kPa	462.07	Calculated Property

Similar Compounds

Find more compounds similar to 3-Heptanone, 6-methyl-.

Mixtures

• 3-Heptanone, 6-methyl- + Propanoic acid + Water
• 3-Heptanone, 6-methyl- + Water

Sources

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

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