Chemical Properties of 2-Pentanone, 5,5-diethoxy- (CAS 14499-41-3)

InChI

InChI=1S/C9H18O3/c1-4-11-9(12-5-2)7-6-8(3)10/h9H,4-7H2,1-3H3

InChI Key

BRQZMIVIOUPIFN-UHFFFAOYSA-N

Formula

C9H18O3

SMILES

CCOC(CCC(C)=O)OCC

Molecular Weight¹

174.24

CAS

14499-41-3

Other Names

• Levulinaldehyde, 1-(diethyl acetal)
• 1,1-Diethoxypentan-4-one
• 5,5-Diethoxypentan-2-one

• 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.
• I : 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	0.5302		Relay (1.0) Calculated Property
ΔfG°	-316.46	kJ/mol	Joback Calculated Property
ΔfH°gas	-642.77	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.52	kJ/mol	Joback Calculated Property
ΔvapH°	59.44	kJ/mol	Relay (1.0) Calculated Property
IE	9.08	eV	Relay (1.0) Calculated Property
log10WS	-0.12		Relay (1.0) Calculated Property
logPoct/wat	1.755		Crippen Calculated Property
McVol	150.980	ml/mol	McGowan Calculated Property
Pc	2391.19	kPa	Joback Calculated Property
Inp	[1134.00; 1162.00]
Inp	1134.00		NIST
Inp	1158.00		NIST
Inp	1162.00		NIST
Inp	1158.00		NIST
Inp	1134.00		NIST
I	1563.00		NIST
Tboil	488.82	K	Relay (1.0) Calculated Property
Tc	646.71	K	Relay (1.0) Calculated Property
Tfus	214.52	K	Relay (1.0) Calculated Property
Vc	0.556	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[227.82; 510.20]	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			5.13840e+01
Coefficient B			7.10360e-01
Coefficient C			-2.28300e-04
Coefficient D			-2.32400e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	227.82	J/mol×K	273.00	Calculated Property
Cp,gas	273.09	J/mol×K	353.78	Calculated Property
Cp,gas	315.06	J/mol×K	434.56	Calculated Property
Cp,gas	353.65	J/mol×K	515.33	Calculated Property
Cp,gas	388.79	J/mol×K	596.11	Calculated Property
Cp,gas	420.41	J/mol×K	676.89	Calculated Property
Cp,gas	448.43	J/mol×K	757.67	Calculated Property
Cp,gas	472.79	J/mol×K	838.44	Calculated Property
Cp,gas	493.41	J/mol×K	919.22	Calculated Property
Cp,gas	510.20	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0033518; 0.0002271]	Pa×s	[270.58; 476.37]	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			-1.19296e+01
Coefficient B			1.68607e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			270.58
Temperature range, max.			476.37
η	0.0033518	Pa×s	270.58	Calculated Property
η	0.0020626	Pa×s	293.45	Calculated Property
η	0.0013615	Pa×s	316.31	Calculated Property
η	0.0009505	Pa×s	339.18	Calculated Property
η	0.0006944	Pa×s	362.04	Calculated Property
η	0.0005266	Pa×s	384.91	Calculated Property
η	0.0004119	Pa×s	407.77	Calculated Property
η	0.0003307	Pa×s	430.64	Calculated Property
η	0.0002715	Pa×s	453.50	Calculated Property
η	0.0002271	Pa×s	476.37	Calculated Property

Similar Compounds

Find more compounds similar to 2-Pentanone, 5,5-diethoxy-.

Sources

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

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