Chemical Properties of Diethylmalonic acid, di(2-isopropoxyphenyl) ester

InChI

InChI=1S/C25H32O6/c1-7-25(8-2,23(26)30-21-15-11-9-13-19(21)28-17(3)4)24(27)31-22-16-12-10-14-20(22)29-18(5)6/h9-18H,7-8H2,1-6H3

InChI Key

LRFCRCDFEBRGMX-UHFFFAOYSA-N

Formula

C25H32O6

SMILES

CCC(CC)(C(=O)Oc1ccccc1OC(C)C)C(=O)Oc1ccccc1OC(C)C

Molecular Weight¹

428.52

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	44.46	kJ/mol	Joback Calculated Property
log10WS	-4.74		Relay (1.0) Calculated Property
logPoct/wat	5.578		Crippen Calculated Property
McVol	342.210	ml/mol	McGowan Calculated Property
Inp	[2707.00; 2707.00]
Inp	2707.00		NIST
Inp	2707.00		NIST
Tfus	372.90	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[487.81; 1121.73]	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			1.49320e+01
Coefficient B			2.00372e+00
Coefficient C			-1.03152e-03
Coefficient D			1.34600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	487.81	J/mol×K	273.00	Calculated Property
Cp,gas	600.66	J/mol×K	353.78	Calculated Property
Cp,gas	701.91	J/mol×K	434.56	Calculated Property
Cp,gas	792.00	J/mol×K	515.33	Calculated Property
Cp,gas	871.33	J/mol×K	596.11	Calculated Property
Cp,gas	940.35	J/mol×K	676.89	Calculated Property
Cp,gas	999.47	J/mol×K	757.67	Calculated Property
Cp,gas	1049.13	J/mol×K	838.44	Calculated Property
Cp,gas	1089.74	J/mol×K	919.22	Calculated Property
Cp,gas	1121.73	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0001767; 0.0000136]	Pa×s	[550.93; 855.06]	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			-1.58447e+01
Coefficient B			3.96856e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			550.93
Temperature range, max.			855.06
η	0.0001767	Pa×s	550.93	Calculated Property
η	0.0001165	Pa×s	584.72	Calculated Property
η	0.0000804	Pa×s	618.51	Calculated Property
η	0.0000577	Pa×s	652.31	Calculated Property
η	0.0000427	Pa×s	686.10	Calculated Property
η	0.0000326	Pa×s	719.89	Calculated Property
η	0.0000254	Pa×s	753.68	Calculated Property
η	0.0000203	Pa×s	787.47	Calculated Property
η	0.0000165	Pa×s	821.27	Calculated Property
η	0.0000136	Pa×s	855.06	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, di(2-isopropoxyphenyl) 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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