Chemical Properties of 2,2-Dimethylheptane-3,5-dione (CAS 20734-29-6)

InChI

InChI=1S/C9H16O2/c1-5-7(10)6-8(11)9(2,3)4/h5-6H2,1-4H3

InChI Key

LHQYNVWJWUCTSS-UHFFFAOYSA-N

Formula

C9H16O2

SMILES

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

Molecular Weight¹

156.22

CAS

20734-29-6

Other Names

• 2,2-Dimethyl-3,5-heptanedione
• Pivaloylpropionylmethane
• 6,6-Dimethyl-3,5-heptanedione

• 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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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	0.4171		Relay (1.0) Calculated Property
ΔcH°liquid	-5301.10 ± 1.80	kJ/mol	NIST
ΔfG°	-230.10	kJ/mol	Joback Calculated Property
ΔfH°gas	-470.90 ± 2.30	kJ/mol	NIST
ΔfH°liquid	[-527.80; -527.10]	kJ/mol
ΔfH°liquid	-527.10 ± 2.20	kJ/mol	NIST
ΔfH°liquid	-527.80 ± 2.30	kJ/mol	NIST
ΔfusH°	14.85	kJ/mol	Joback Calculated Property
ΔvapH°	50.19	kJ/mol	Relay (1.0) Calculated Property
IE	8.71	eV	Relay (1.0) Calculated Property
log10WS	-1.88		Relay (1.0) Calculated Property
logPoct/wat	1.971		Crippen Calculated Property
McVol	140.810	ml/mol	McGowan Calculated Property
Pc	2665.27	kPa	Joback Calculated Property
Tboil	466.96	K	Relay (1.0) Calculated Property
Tc	652.55	K	Relay (1.0) Calculated Property
Tfus	306.93	K	Relay (1.0) Calculated Property
Vc	0.504	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[196.80; 463.15]	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			-1.50480e+01
Coefficient B			9.28680e-01
Coefficient C			-6.00200e-04
Coefficient D			1.49720e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	196.80	J/mol×K	273.00	Calculated Property
Cp,gas	245.01	J/mol×K	353.78	Calculated Property
Cp,gas	287.46	J/mol×K	434.56	Calculated Property
Cp,gas	324.63	J/mol×K	515.33	Calculated Property
Cp,gas	356.98	J/mol×K	596.11	Calculated Property
Cp,gas	385.00	J/mol×K	676.89	Calculated Property
Cp,gas	409.15	J/mol×K	757.67	Calculated Property
Cp,gas	429.91	J/mol×K	838.44	Calculated Property
Cp,gas	447.75	J/mol×K	919.22	Calculated Property
Cp,gas	463.15	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0046319; 0.0003400]	Pa×s	[293.47; 493.52]	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			-1.18177e+01
Coefficient B			1.89080e+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.			293.47
Temperature range, max.			493.52
η	0.0046319	Pa×s	293.47	Calculated Property
η	0.0029427	Pa×s	315.70	Calculated Property
η	0.0019845	Pa×s	337.93	Calculated Property
η	0.0014050	Pa×s	360.15	Calculated Property
η	0.0010355	Pa×s	382.38	Calculated Property
η	0.0007891	Pa×s	404.61	Calculated Property
η	0.0006187	Pa×s	426.84	Calculated Property
η	0.0004969	Pa×s	449.07	Calculated Property
η	0.0004074	Pa×s	471.29	Calculated Property
η	0.0003400	Pa×s	493.52	Calculated Property

Similar Compounds

Find more compounds similar to 2,2-Dimethylheptane-3,5-dione.

Sources

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

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