Chemical Properties of 3,5-Heptanedione, 2,6-dimethyl- (CAS 18362-64-6)

InChI

InChI=1S/C9H16O2/c1-6(2)8(10)5-9(11)7(3)4/h6-7H,5H2,1-4H3

InChI Key

CEGGECULKVTYMM-UHFFFAOYSA-N

Formula

C9H16O2

SMILES

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

Molecular Weight¹

156.22

CAS

18362-64-6

Other Names

• 2,6-Dimethyl-3,5-heptanedione
• 2,6-dimethylheptane-3,5-dione

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase 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.
• 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	0.4491		Relay (1.0) Calculated Property
ΔcH°liquid	-5301.40 ± 1.60	kJ/mol	NIST
ΔfH°gas	-470.40 ± 2.10	kJ/mol	NIST
ΔfH°liquid	[-527.30; -526.80]	kJ/mol
ΔfH°liquid	-526.80 ± 2.00	kJ/mol	NIST
ΔfH°liquid	-527.30 ± 2.10	kJ/mol	NIST
ΔfusH°	15.22	kJ/mol	Joback Calculated Property
ΔvapH°	56.10	kJ/mol	NIST
IE	8.73	eV	Relay (1.0) Calculated Property
log10WS	-1.83		Relay (1.0) Calculated Property
logPoct/wat	1.827		Crippen Calculated Property
McVol	140.810	ml/mol	McGowan Calculated Property
Pc	2657.03	kPa	Joback Calculated Property
Inp	[1076.00; 1120.00]
Inp	1120.00		NIST
Inp	1076.00		NIST
Tboil	463.31	K	Relay (1.0) Calculated Property
Tc	647.12	K	Relay (1.0) Calculated Property
Tfus	311.24	K	Relay (1.0) Calculated Property
Vc	0.511	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[319.67; 390.92]	J/mol×K	[512.38; 704.05]
Cp,gas	319.67	J/mol×K	512.38	Joback Calculated Property
Cp,gas	333.07	J/mol×K	544.32	Joback Calculated Property
Cp,gas	345.85	J/mol×K	576.27	Joback Calculated Property
Cp,gas	358.00	J/mol×K	608.21	Joback Calculated Property
Cp,gas	369.56	J/mol×K	640.16	Joback Calculated Property
Cp,gas	380.52	J/mol×K	672.10	Joback Calculated Property
Cp,gas	390.92	J/mol×K	704.05	Joback Calculated Property
η	[0.0002793; 0.0071523]	Pa×s	[261.05; 512.38]
η	0.0071523	Pa×s	261.05	Joback Calculated Property
η	0.0028670	Pa×s	302.94	Joback Calculated Property
η	0.0014350	Pa×s	344.83	Joback Calculated Property
η	0.0008345	Pa×s	386.72	Joback Calculated Property
η	0.0005395	Pa×s	428.60	Joback Calculated Property
η	0.0003769	Pa×s	470.49	Joback Calculated Property
η	0.0002793	Pa×s	512.38	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3,5-Heptanedione, 2,6-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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