Chemical Properties of 3,5-Heptanedione, 2,2,6-trimethyl- (CAS 7333-23-5)

InChI

InChI=1S/C10H18O2/c1-7(2)8(11)6-9(12)10(3,4)5/h7H,6H2,1-5H3

InChI Key

KLKRGCUPZROPPO-UHFFFAOYSA-N

Formula

C10H18O2

SMILES

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

Molecular Weight¹

170.25

CAS

7333-23-5

Other Names

• 2,2,6-trimethylheptane-3,5-dione

• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	-5939.50 ± 1.50	kJ/mol	NIST
ΔfH°gas	-510.70 ± 2.10	kJ/mol	NIST
ΔfH°liquid	[-568.40; -568.10]	kJ/mol
ΔfH°liquid	-568.10 ± 2.00	kJ/mol	NIST
ΔfH°liquid	-568.40 ± 2.10	kJ/mol	NIST
ΔfusH°	13.92	kJ/mol	Joback Calculated Property
ΔvapH°	57.70	kJ/mol	NIST
IE	8.68	eV	Relay (1.0) Calculated Property
log10WS	-2.25		Relay (1.0) Calculated Property
logPoct/wat	2.217		Crippen Calculated Property
McVol	154.900	ml/mol	McGowan Calculated Property
Tboil	470.64	K	Relay (1.0) Calculated Property
Tfus	296.98	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[368.41; 445.79]	J/mol×K	[532.47; 729.04]
Cp,gas	368.41	J/mol×K	532.47	Joback Calculated Property
Cp,gas	383.26	J/mol×K	565.23	Joback Calculated Property
Cp,gas	397.28	J/mol×K	597.99	Joback Calculated Property
Cp,gas	410.51	J/mol×K	630.76	Joback Calculated Property
Cp,gas	422.98	J/mol×K	663.52	Joback Calculated Property
Cp,gas	434.73	J/mol×K	696.28	Joback Calculated Property
Cp,gas	445.79	J/mol×K	729.04	Joback Calculated Property
η	[0.0002571; 0.0061991]	Pa×s	[289.74; 532.47]
η	0.0061991	Pa×s	289.74	Joback Calculated Property
η	0.0026354	Pa×s	330.19	Joback Calculated Property
η	0.0013504	Pa×s	370.65	Joback Calculated Property
η	0.0007893	Pa×s	411.11	Joback Calculated Property
η	0.0005079	Pa×s	451.56	Joback Calculated Property
η	0.0003514	Pa×s	492.02	Joback Calculated Property
η	0.0002571	Pa×s	532.47	Joback Calculated Property

Similar Compounds

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

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

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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