Chemical Properties of Diethylmalonic acid, propyl 1-tert-butyloxyprop-2-yl ester

InChI

InChI=1S/C17H32O5/c1-8-11-20-14(18)17(9-2,10-3)15(19)22-13(4)12-21-16(5,6)7/h13H,8-12H2,1-7H3

InChI Key

KTTZEPZCXXYNEA-UHFFFAOYSA-N

Formula

C17H32O5

SMILES

CCCOC(=O)C(CC)(CC)C(=O)OC(C)COC(C)(C)C

Molecular Weight¹

316.43

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	31.36	kJ/mol	Joback Calculated Property
ΔvapH°	78.41	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	3.493		Crippen Calculated Property
McVol	271.140	ml/mol	McGowan Calculated Property
Inp	[1727.00; 1727.00]
Inp	1727.00		NIST
Inp	1727.00		NIST
Tboil	562.71	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[410.96; 934.57]	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			1.31250e+01
Coefficient B			1.70364e+00
Coefficient C			-9.47600e-04
Coefficient D			1.65400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	410.96	J/mol×K	273.00	Calculated Property
Cp,gas	504.56	J/mol×K	353.78	Calculated Property
Cp,gas	588.08	J/mol×K	434.56	Calculated Property
Cp,gas	662.05	J/mol×K	515.33	Calculated Property
Cp,gas	726.99	J/mol×K	596.11	Calculated Property
Cp,gas	783.43	J/mol×K	676.89	Calculated Property
Cp,gas	831.88	J/mol×K	757.67	Calculated Property
Cp,gas	872.87	J/mol×K	838.44	Calculated Property
Cp,gas	906.92	J/mol×K	919.22	Calculated Property
Cp,gas	934.57	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0020746; 0.0000591]	Pa×s	[378.08; 634.15]	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			-1.49899e+01
Coefficient B			3.33159e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			378.08
Temperature range, max.			634.15
η	0.0020746	Pa×s	378.08	Calculated Property
η	0.0011197	Pa×s	406.53	Calculated Property
η	0.0006551	Pa×s	434.98	Calculated Property
η	0.0004093	Pa×s	463.44	Calculated Property
η	0.0002701	Pa×s	491.89	Calculated Property
η	0.0001865	Pa×s	520.34	Calculated Property
η	0.0001338	Pa×s	548.79	Calculated Property
η	0.0000992	Pa×s	577.24	Calculated Property
η	0.0000756	Pa×s	605.69	Calculated Property
η	0.0000591	Pa×s	634.15	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, propyl 1-tert-butyloxyprop-2-yl ester.

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

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