Chemical Properties of 5-Hepten-2-one, 4,6-dimethyl- (CAS 31162-48-8)

InChI

InChI=1S/C9H16O/c1-7(2)5-8(3)6-9(4)10/h5,8H,6H2,1-4H3

InChI Key

SUBNDNOQXVTHOF-UHFFFAOYSA-N

Formula

C9H16O

SMILES

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

Molecular Weight¹

140.22

CAS

31162-48-8

Other Names

• 4,6-Dimethyl-5-hepten-2-one
• 4,6-Dimethylhept-5-en-2-one

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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 : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3867		Relay (1.0) Calculated Property
ΔfH°gas	-272.28	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.03	kJ/mol	Joback Calculated Property
ΔvapH°	53.53	kJ/mol	Relay (1.0) Calculated Property
IE	8.57	eV	Relay (1.0) Calculated Property
log10WS	-2.17		Relay (1.0) Calculated Property
logPoct/wat	2.568		Crippen Calculated Property
McVol	134.940	ml/mol	McGowan Calculated Property
Pc	2619.09	kPa	Joback Calculated Property
Inp	[1015.00; 1015.00]
Inp	1015.00		NIST
Inp	1015.00		NIST
I	1362.00		NIST
Tboil	447.36	K	Relay (1.0) Calculated Property
Tc	626.95	K	Relay (1.0) Calculated Property
Tfus	240.95	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation 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	[183.17; 442.35]	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			-1.34890e+01
Coefficient B			8.56680e-01
Coefficient C			-5.36400e-04
Coefficient D			1.35560e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	183.17	J/mol×K	273.00	Calculated Property
Cp,gas	228.45	J/mol×K	353.78	Calculated Property
Cp,gas	268.62	J/mol×K	434.56	Calculated Property
Cp,gas	304.09	J/mol×K	515.33	Calculated Property
Cp,gas	335.29	J/mol×K	596.11	Calculated Property
Cp,gas	362.66	J/mol×K	676.89	Calculated Property
Cp,gas	386.62	J/mol×K	757.67	Calculated Property
Cp,gas	407.61	J/mol×K	838.44	Calculated Property
Cp,gas	426.04	J/mol×K	919.22	Calculated Property
Cp,gas	442.35	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 5-Hepten-2-one, 4,6-dimethyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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