Chemical Properties of Diethylmalonic acid, di(1-tert-butyloxyprop-2-yl) ester

InChI

InChI=1S/C21H40O6/c1-11-21(12-2,17(22)26-15(3)13-24-19(5,6)7)18(23)27-16(4)14-25-20(8,9)10/h15-16H,11-14H2,1-10H3

InChI Key

VRGDRQIILBDECD-UHFFFAOYSA-N

Formula

C21H40O6

SMILES

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

Molecular Weight¹

388.54

• 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_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).
• P_c : Critical Pressure (kPa).
• 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
ΔfH°gas	-1408.22	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.97	kJ/mol	Joback Calculated Property
ΔvapH°	87.95	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	4.286		Crippen Calculated Property
McVol	333.370	ml/mol	McGowan Calculated Property
Pc	985.78	kPa	Joback Calculated Property
Inp	[1993.00; 1993.00]
Inp	1993.00		NIST
Inp	1993.00		NIST
Tboil	588.99	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Volume, 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	[509.45; 1161.43]	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			8.83400e+00
Coefficient B			2.15220e+00
Coefficient C			-1.22920e-03
Coefficient D			2.29600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	509.45	J/mol×K	273.00	Calculated Property
Cp,gas	626.56	J/mol×K	353.78	Calculated Property
Cp,gas	730.81	J/mol×K	434.56	Calculated Property
Cp,gas	822.92	J/mol×K	515.33	Calculated Property
Cp,gas	903.63	J/mol×K	596.11	Calculated Property
Cp,gas	973.65	J/mol×K	676.89	Calculated Property
Cp,gas	1033.71	J/mol×K	757.67	Calculated Property
Cp,gas	1084.55	J/mol×K	838.44	Calculated Property
Cp,gas	1126.88	J/mol×K	919.22	Calculated Property
Cp,gas	1161.43	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007915; 0.0000182]	Pa×s	[432.81; 718.07]	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			-1.66346e+01
Coefficient B			4.10868e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			432.81
Temperature range, max.			718.07
η	0.0007915	Pa×s	432.81	Calculated Property
η	0.0004141	Pa×s	464.51	Calculated Property
η	0.0002354	Pa×s	496.20	Calculated Property
η	0.0001432	Pa×s	527.90	Calculated Property
η	0.0000921	Pa×s	559.59	Calculated Property
η	0.0000622	Pa×s	591.29	Calculated Property
η	0.0000436	Pa×s	622.98	Calculated Property
η	0.0000317	Pa×s	654.68	Calculated Property
η	0.0000237	Pa×s	686.37	Calculated Property
η	0.0000182	Pa×s	718.07	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• 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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