Chemical Properties of 2-Heptanone, 4,6-dimethyl- (CAS 19549-80-5)

InChI

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

InChI Key

YXFDTUKUWNQPFV-UHFFFAOYSA-N

Formula

C9H18O

SMILES

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

Molecular Weight¹

142.24

CAS

19549-80-5

Other Names

• 4,6-dimethyl-2-heptanone
• 4,6-dimethylheptan-2-one

• 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).
• 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	0.4473		Relay (1.0) Calculated Property
ΔfG°	-108.90	kJ/mol	Joback Calculated Property
ΔfH°gas	-379.58	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.62	kJ/mol	Joback Calculated Property
ΔvapH°	52.17	kJ/mol	Relay (1.0) Calculated Property
IE	9.26	eV	Relay (1.0) Calculated Property
log10WS	-2.73		Relay (1.0) Calculated Property
logPoct/wat	2.648		Crippen Calculated Property
McVol	139.240	ml/mol	McGowan Calculated Property
Pc	2492.52	kPa	Joback Calculated Property
Inp	[979.90; 1045.00]
Inp	979.90		NIST
Inp	1045.00		NIST
Inp	979.90		NIST
Inp	1045.00		NIST
Ip	[1262.40; 1262.40]
Ip	1262.40		NIST
Ip	1262.40		NIST
Tboil	464.00 ± 4.00	K	NIST
Tc	628.03	K	Relay (1.0) Calculated Property
Tfus	226.83	K	Relay (1.0) Calculated Property
Vc	0.492	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[196.70; 473.74]	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			-1.29800e+00
Coefficient B			8.42680e-01
Coefficient C			-4.53500e-04
Coefficient D			8.58600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	196.70	J/mol×K	273.00	Calculated Property
Cp,gas	243.87	J/mol×K	353.78	Calculated Property
Cp,gas	286.30	J/mol×K	434.56	Calculated Property
Cp,gas	324.28	J/mol×K	515.33	Calculated Property
Cp,gas	358.07	J/mol×K	596.11	Calculated Property
Cp,gas	387.95	J/mol×K	676.89	Calculated Property
Cp,gas	414.18	J/mol×K	757.67	Calculated Property
Cp,gas	437.04	J/mol×K	838.44	Calculated Property
Cp,gas	456.81	J/mol×K	919.22	Calculated Property
Cp,gas	473.74	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0112700; 0.0002764]	Pa×s	[211.12; 448.26]	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			-1.14945e+01
Coefficient B			1.47971e+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.			211.12
Temperature range, max.			448.26
η	0.0112700	Pa×s	211.12	Calculated Property
η	0.0051781	Pa×s	237.47	Calculated Property
η	0.0027790	Pa×s	263.82	Calculated Property
η	0.0016699	Pa×s	290.17	Calculated Property
η	0.0010923	Pa×s	316.52	Calculated Property
η	0.0007626	Pa×s	342.87	Calculated Property
η	0.0005605	Pa×s	369.22	Calculated Property
η	0.0004291	Pa×s	395.57	Calculated Property
η	0.0003397	Pa×s	421.91	Calculated Property
η	0.0002764	Pa×s	448.26	Calculated Property

Similar Compounds

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

Mixtures

• 4-Heptanone, 2,6-dimethyl- + 2-Heptanone, 4,6-dimethyl-

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Quaternary phase equilibrium of water-carboxylic acid mixture (formic-propionic acid or acetic-propionic acid)-solvent liquid systems at 298.15 K
• Joback Method
• McGowan Method
• NIST Webbook

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