Chemical Properties of 2-Butanone, 4,4-dimethoxy- (CAS 5436-21-5)

InChI

InChI=1S/C6H12O3/c1-5(7)4-6(8-2)9-3/h6H,4H2,1-3H3

InChI Key

PJCCSZUMZMCWSX-UHFFFAOYSA-N

Formula

C6H12O3

SMILES

COC(CC(C)=O)OC

Molecular Weight¹

132.16

CAS

5436-21-5

Other Names

• Acetoacetaldehyde, 1-(dimethyl acetal)
• «beta»-Oxobutyraldehyde dimethyl acetal
• Acetoacetaldehyde dimethyl acetal
• Acetylacetaldehyde dimethyl acetal
• 1,1-Dimethoxy-3-butanone
• 3-Ketobutyraldehyde dimethylacetal
• 3-Oxobutyraldehyde dimethyl acetal
• 4,4-Dimethoxy-2-butanone
• Acetylacetaldehyddimethylacetal
• Formylacetone dimethyl acetal
• 3-Oxobutyraldehyde 1-(dimethylacetal)
• NSC 21538
• NSC 59721
• 4,4-dimethoxybutanone

• ω : Acentric Factor.
• 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_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_boilr : Boiling point at reduced pressure (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	0.4278		Relay (1.0) Calculated Property
ΔfG°	-341.72	kJ/mol	Joback Calculated Property
ΔfH°gas	-547.67	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.75	kJ/mol	Joback Calculated Property
ΔvapH°	49.33	kJ/mol	Relay (1.0) Calculated Property
IE	9.34	eV	Relay (1.0) Calculated Property
log10WS	0.58		Relay (1.0) Calculated Property
logPoct/wat	0.584		Crippen Calculated Property
McVol	108.710	ml/mol	McGowan Calculated Property
Pc	3239.34	kPa	Joback Calculated Property
Inp	[855.00; 866.00]
Inp	855.00		NIST
Inp	866.00		NIST
Inp	855.00		NIST
Tboil	440.01	K	Relay (1.0) Calculated Property
Tc	607.19	K	Relay (1.0) Calculated Property
Tfus	219.91	K	Relay (1.0) Calculated Property
Vc	0.392	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[221.96; 277.74]	J/mol×K	[434.95; 616.32]
Cp,gas	221.96	J/mol×K	434.95	Joback Calculated Property
Cp,gas	231.96	J/mol×K	465.18	Joback Calculated Property
Cp,gas	241.69	J/mol×K	495.41	Joback Calculated Property
Cp,gas	251.15	J/mol×K	525.64	Joback Calculated Property
Cp,gas	260.32	J/mol×K	555.87	Joback Calculated Property
Cp,gas	269.18	J/mol×K	586.09	Joback Calculated Property
Cp,gas	277.74	J/mol×K	616.32	Joback Calculated Property
η	[0.0002290; 0.0034104]	Pa×s	[236.77; 434.95]
η	0.0034104	Pa×s	236.77	Joback Calculated Property
η	0.0016505	Pa×s	269.80	Joback Calculated Property
η	0.0009358	Pa×s	302.83	Joback Calculated Property
η	0.0005932	Pa×s	335.86	Joback Calculated Property
η	0.0004081	Pa×s	368.89	Joback Calculated Property
η	0.0002985	Pa×s	401.92	Joback Calculated Property
η	0.0002290	Pa×s	434.95	Joback Calculated Property

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to 2-Butanone, 4,4-dimethoxy-.

Sources

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

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