Chemical Properties of Dimethylmalonic acid, isohexyl pentachlorophenyl ester

InChI

InChI=1S/C17H19Cl5O4/c1-8(2)6-5-7-25-15(23)17(3,4)16(24)26-14-12(21)10(19)9(18)11(20)13(14)22/h8H,5-7H2,1-4H3

InChI Key

IDEFHPCVLDDHPY-UHFFFAOYSA-N

Formula

C17H19Cl5O4

SMILES

CC(C)CCCOC(=O)C(C)(C)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl

Molecular Weight¹

464.60

• 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).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-862.32	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	50.67	kJ/mol	Joback Calculated Property
ΔvapH°	106.93	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	6.865		Crippen Calculated Property
McVol	302.710	ml/mol	McGowan Calculated Property
Inp	[2788.00; 2788.00]
Inp	2788.00		NIST
Inp	2788.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, 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	[419.54; 822.22]	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			1.14143e+02
Coefficient B			1.29858e+00
Coefficient C			-6.84800e-04
Coefficient D			9.43000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	419.54	J/mol×K	273.00	Calculated Property
Cp,gas	492.02	J/mol×K	353.78	Calculated Property
Cp,gas	556.87	J/mol×K	434.56	Calculated Property
Cp,gas	614.39	J/mol×K	515.33	Calculated Property
Cp,gas	664.87	J/mol×K	596.11	Calculated Property
Cp,gas	708.62	J/mol×K	676.89	Calculated Property
Cp,gas	745.93	J/mol×K	757.67	Calculated Property
Cp,gas	777.11	J/mol×K	838.44	Calculated Property
Cp,gas	802.44	J/mol×K	919.22	Calculated Property
Cp,gas	822.22	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0002066; 0.0000384]	Pa×s	[592.05; 818.15]	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			-1.45698e+01
Coefficient B			3.60268e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			592.05
Temperature range, max.			818.15
η	0.0002066	Pa×s	592.05	Calculated Property
η	0.0001613	Pa×s	617.17	Calculated Property
η	0.0001284	Pa×s	642.29	Calculated Property
η	0.0001039	Pa×s	667.42	Calculated Property
η	0.0000854	Pa×s	692.54	Calculated Property
η	0.0000712	Pa×s	717.66	Calculated Property
η	0.0000601	Pa×s	742.78	Calculated Property
η	0.0000513	Pa×s	767.90	Calculated Property
η	0.0000442	Pa×s	793.03	Calculated Property
η	0.0000384	Pa×s	818.15	Calculated Property

Similar Compounds

Find more compounds similar to Dimethylmalonic acid, isohexyl pentachlorophenyl 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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