Chemical Properties of Dimethylmalonic acid, 2,5-dichlorophenyl isohexyl ester

InChI

InChI=1S/C17H22Cl2O4/c1-11(2)6-5-9-22-15(20)17(3,4)16(21)23-14-10-12(18)7-8-13(14)19/h7-8,10-11H,5-6,9H2,1-4H3

InChI Key

WQIFXAIHLRXZFT-UHFFFAOYSA-N

Formula

C17H22Cl2O4

SMILES

CC(C)CCCOC(=O)C(C)(C)C(=O)Oc1cc(Cl)ccc1Cl

Molecular Weight¹

361.26

• 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°	39.24	kJ/mol	Joback Calculated Property
logPoct/wat	4.904		Crippen Calculated Property
McVol	265.990	ml/mol	McGowan Calculated Property
Inp	[2176.00; 2176.00]
Inp	2176.00		NIST
Inp	2176.00		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	[371.67; 806.53]	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			3.25730e+01
Coefficient B			1.45668e+00
Coefficient C			-8.24720e-04
Coefficient D			1.42000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	371.67	J/mol×K	273.00	Calculated Property
Cp,gas	450.98	J/mol×K	353.78	Calculated Property
Cp,gas	521.50	J/mol×K	434.56	Calculated Property
Cp,gas	583.66	J/mol×K	515.33	Calculated Property
Cp,gas	637.93	J/mol×K	596.11	Calculated Property
Cp,gas	684.75	J/mol×K	676.89	Calculated Property
Cp,gas	724.58	J/mol×K	757.67	Calculated Property
Cp,gas	757.85	J/mol×K	838.44	Calculated Property
Cp,gas	785.02	J/mol×K	919.22	Calculated Property
Cp,gas	806.53	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007143; 0.0000603]	Pa×s	[464.73; 719.60]	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			-1.42214e+01
Coefficient B			3.24250e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			464.73
Temperature range, max.			719.60
η	0.0007143	Pa×s	464.73	Calculated Property
η	0.0004784	Pa×s	493.05	Calculated Property
η	0.0003347	Pa×s	521.37	Calculated Property
η	0.0002430	Pa×s	549.69	Calculated Property
η	0.0001820	Pa×s	578.01	Calculated Property
η	0.0001400	Pa×s	606.32	Calculated Property
η	0.0001103	Pa×s	634.64	Calculated Property
η	0.0000887	Pa×s	662.96	Calculated Property
η	0.0000726	Pa×s	691.28	Calculated Property
η	0.0000603	Pa×s	719.60	Calculated Property

Similar Compounds

Find more compounds similar to Dimethylmalonic acid, 2,5-dichlorophenyl 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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