Chemical Properties of 4-Hepten-3-one, 2,6-dimethyl- (CAS 56259-14-4)

InChI

InChI=1S/C9H16O/c1-7(2)5-6-9(10)8(3)4/h5-8H,1-4H3/b6-5+

InChI Key

FXHCGFPVKLZHCE-AATRIKPKSA-N

Formula

C9H16O

SMILES

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

Molecular Weight¹

140.22

CAS

56259-14-4

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	13.82	kJ/mol	Joback Calculated Property
IE	9.21	eV	Relay (1.0) Calculated Property
logPoct/wat	2.424		Crippen Calculated Property
McVol	134.940	ml/mol	McGowan Calculated Property
Ip	[1754.00; 1754.00]
Ip	1754.00		NIST
Ip	1754.00		NIST
Tboil	462.00 ± 4.00	K	NIST

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[182.70; 443.16]	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			-1.54800e+01
Coefficient B			8.62680e-01
Coefficient C			-5.37300e-04
Coefficient D			1.33260e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	182.70	J/mol×K	273.00	Calculated Property
Cp,gas	228.37	J/mol×K	353.78	Calculated Property
Cp,gas	268.87	J/mol×K	434.56	Calculated Property
Cp,gas	304.64	J/mol×K	515.33	Calculated Property
Cp,gas	336.07	J/mol×K	596.11	Calculated Property
Cp,gas	363.61	J/mol×K	676.89	Calculated Property
Cp,gas	387.66	J/mol×K	757.67	Calculated Property
Cp,gas	408.66	J/mol×K	838.44	Calculated Property
Cp,gas	427.02	J/mol×K	919.22	Calculated Property
Cp,gas	443.16	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0107980; 0.0002224]	Pa×s	[206.04; 457.29]	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			-1.15947e+01
Coefficient B			1.45595e+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.			206.04
Temperature range, max.			457.29
η	0.0107980	Pa×s	206.04	Calculated Property
η	0.0046468	Pa×s	233.96	Calculated Property
η	0.0023935	Pa×s	261.87	Calculated Property
η	0.0014010	Pa×s	289.79	Calculated Property
η	0.0009010	Pa×s	317.71	Calculated Property
η	0.0006222	Pa×s	345.62	Calculated Property
η	0.0004542	Pa×s	373.54	Calculated Property
η	0.0003463	Pa×s	401.46	Calculated Property
η	0.0002736	Pa×s	429.37	Calculated Property
η	0.0002224	Pa×s	457.29	Calculated Property

Similar Compounds

Find more compounds similar to 4-Hepten-3-one, 2,6-dimethyl-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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