Chemical Properties of Dimethylmalonic acid, 2,4-dichloro-6-formylphenyl isobutyl ester

InChI

InChI=1S/C16H18Cl2O5/c1-9(2)8-22-14(20)16(3,4)15(21)23-13-10(7-19)5-11(17)6-12(13)18/h5-7,9H,8H2,1-4H3

InChI Key

MICXEHRGKOCCES-UHFFFAOYSA-N

Formula

C16H18Cl2O5

SMILES

CC(C)COC(=O)C(C)(C)C(=O)Oc1c(Cl)cc(Cl)cc1C=O

Molecular Weight¹

361.22

• 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°	38.55	kJ/mol	Joback Calculated Property
logPoct/wat	3.937		Crippen Calculated Property
McVol	253.470	ml/mol	McGowan Calculated Property
Inp	[2203.00; 2203.00]
Inp	2203.00		NIST
Inp	2203.00		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	[357.92; 742.68]	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			5.91810e+01
Coefficient B			1.27668e+00
Coefficient C			-6.96280e-04
Coefficient D			1.03100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	357.92	J/mol×K	273.00	Calculated Property
Cp,gas	428.26	J/mol×K	353.78	Calculated Property
Cp,gas	490.95	J/mol×K	434.56	Calculated Property
Cp,gas	546.30	J/mol×K	515.33	Calculated Property
Cp,gas	594.64	J/mol×K	596.11	Calculated Property
Cp,gas	636.31	J/mol×K	676.89	Calculated Property
Cp,gas	671.62	J/mol×K	757.67	Calculated Property
Cp,gas	700.90	J/mol×K	838.44	Calculated Property
Cp,gas	724.48	J/mol×K	919.22	Calculated Property
Cp,gas	742.68	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0005835; 0.0000744]	Pa×s	[507.98; 744.98]	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			-1.39225e+01
Coefficient B			3.28971e+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.			507.98
Temperature range, max.			744.98
η	0.0005835	Pa×s	507.98	Calculated Property
η	0.0004241	Pa×s	534.31	Calculated Property
η	0.0003176	Pa×s	560.65	Calculated Property
η	0.0002441	Pa×s	586.98	Calculated Property
η	0.0001919	Pa×s	613.31	Calculated Property
η	0.0001539	Pa×s	639.65	Calculated Property
η	0.0001255	Pa×s	665.98	Calculated Property
η	0.0001040	Pa×s	692.31	Calculated Property
η	0.0000874	Pa×s	718.65	Calculated Property
η	0.0000744	Pa×s	744.98	Calculated Property

Similar Compounds

Find more compounds similar to Dimethylmalonic acid, 2,4-dichloro-6-formylphenyl isobutyl 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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