Chemical Properties of Dimethylmalonic acid, 4-acetylphenyl isohexyl ester

InChI

InChI=1S/C19H26O5/c1-13(2)7-6-12-23-17(21)19(4,5)18(22)24-16-10-8-15(9-11-16)14(3)20/h8-11,13H,6-7,12H2,1-5H3

InChI Key

FKBOFNHBRWSGEG-UHFFFAOYSA-N

Formula

C19H26O5

SMILES

CC(=O)c1ccc(OC(=O)C(C)(C)C(=O)OCCCC(C)C)cc1

Molecular Weight¹

334.41

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	38.02	kJ/mol	Joback Calculated Property
logPoct/wat	3.800		Crippen Calculated Property
McVol	271.260	ml/mol	McGowan Calculated Property
Inp	[2286.00; 2286.00]
Inp	2286.00		NIST
Inp	2286.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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, 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	[385.66; 885.23]	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			-1.96700e+00
Coefficient B			1.66460e+00
Coefficient C			-9.41060e-04
Coefficient D			1.63660e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	385.66	J/mol×K	273.00	Calculated Property
Cp,gas	476.40	J/mol×K	353.78	Calculated Property
Cp,gas	557.12	J/mol×K	434.56	Calculated Property
Cp,gas	628.34	J/mol×K	515.33	Calculated Property
Cp,gas	690.58	J/mol×K	596.11	Calculated Property
Cp,gas	744.37	J/mol×K	676.89	Calculated Property
Cp,gas	790.20	J/mol×K	757.67	Calculated Property
Cp,gas	828.62	J/mol×K	838.44	Calculated Property
Cp,gas	860.12	J/mol×K	919.22	Calculated Property
Cp,gas	885.23	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008501; 0.0000602]	Pa×s	[464.84; 730.23]	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			-1.43536e+01
Coefficient B			3.38563e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			464.84
Temperature range, max.			730.23
η	0.0008501	Pa×s	464.84	Calculated Property
η	0.0005505	Pa×s	494.33	Calculated Property
η	0.0003744	Pa×s	523.82	Calculated Property
η	0.0002653	Pa×s	553.30	Calculated Property
η	0.0001946	Pa×s	582.79	Calculated Property
η	0.0001471	Pa×s	612.28	Calculated Property
η	0.0001141	Pa×s	641.77	Calculated Property
η	0.0000905	Pa×s	671.26	Calculated Property
η	0.0000732	Pa×s	700.75	Calculated Property
η	0.0000602	Pa×s	730.23	Calculated Property

Similar Compounds

Find more compounds similar to Dimethylmalonic acid, 4-acetylphenyl isohexyl 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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