Chemical Properties of Dimethylmalonic acid, hexyl 2,4,6-trichlorophenyl ester

InChI

InChI=1S/C17H21Cl3O4/c1-4-5-6-7-8-23-15(21)17(2,3)16(22)24-14-12(19)9-11(18)10-13(14)20/h9-10H,4-8H2,1-3H3

InChI Key

DYHDIIFPSIMVPV-UHFFFAOYSA-N

Formula

C17H21Cl3O4

SMILES

CCCCCCOC(=O)C(C)(C)C(=O)Oc1c(Cl)cc(Cl)cc1Cl

Molecular Weight¹

395.71

• 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.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate 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	[387.94; 811.23]	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			6.14450e+01
Coefficient B			1.39806e+00
Coefficient C			-7.74880e-04
Coefficient D			1.26600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	387.94	J/mol×K	273.00	Calculated Property
Cp,gas	464.67	J/mol×K	353.78	Calculated Property
Cp,gas	533.04	J/mol×K	434.56	Calculated Property
Cp,gas	593.45	J/mol×K	515.33	Calculated Property
Cp,gas	646.31	J/mol×K	596.11	Calculated Property
Cp,gas	692.01	J/mol×K	676.89	Calculated Property
Cp,gas	730.95	J/mol×K	757.67	Calculated Property
Cp,gas	763.53	J/mol×K	838.44	Calculated Property
Cp,gas	790.15	J/mol×K	919.22	Calculated Property
Cp,gas	811.23	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0003980; 0.0000573]	Pa×s	[522.17; 750.74]	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			-1.41963e+01
Coefficient B			3.32474e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			522.17
Temperature range, max.			750.74
η	0.0003980	Pa×s	522.17	Calculated Property
η	0.0002962	Pa×s	547.57	Calculated Property
η	0.0002263	Pa×s	572.96	Calculated Property
η	0.0001769	Pa×s	598.36	Calculated Property
η	0.0001411	Pa×s	623.76	Calculated Property
η	0.0001145	Pa×s	649.15	Calculated Property
η	0.0000944	Pa×s	674.55	Calculated Property
η	0.0000790	Pa×s	699.95	Calculated Property
η	0.0000669	Pa×s	725.35	Calculated Property
η	0.0000573	Pa×s	750.74	Calculated Property

Similar Compounds

Find more compounds similar to Dimethylmalonic acid, hexyl 2,4,6-trichlorophenyl 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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