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

InChI

InChI=1S/C27H41Cl3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33-25(31)27(2,3)26(32)34-24-22(29)19-21(28)20-23(24)30/h19-20H,4-18H2,1-3H3

InChI Key

HRRRBSWPUNKJLD-UHFFFAOYSA-N

Formula

C27H41Cl3O4

SMILES

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

Molecular Weight¹

535.97

• 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

Property	Value	Unit	Source
ΔfH°gas	-1036.90	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	72.47	kJ/mol	Joback Calculated Property
ΔvapH°	136.88	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	9.603		Crippen Calculated Property
McVol	419.130	ml/mol	McGowan Calculated Property
Inp	[3381.00; 3381.00]
Inp	3381.00		NIST
Inp	3381.00		NIST
Tboil	665.63	K	Relay (1.0) Calculated Property
Tfus	320.11	K	Relay (1.0) Calculated Property

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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1360.90; 1420.40]	J/mol×K	[1084.48; 1332.00]
Cp,gas	1360.90	J/mol×K	1084.48	Joback Calculated Property
Cp,gas	1374.64	J/mol×K	1125.73	Joback Calculated Property
Cp,gas	1386.71	J/mol×K	1166.99	Joback Calculated Property
Cp,gas	1397.22	J/mol×K	1208.24	Joback Calculated Property
Cp,gas	1406.26	J/mol×K	1249.49	Joback Calculated Property
Cp,gas	1413.96	J/mol×K	1290.75	Joback Calculated Property
Cp,gas	1420.40	J/mol×K	1332.00	Joback Calculated Property
η	[0.0000065; 0.0001049]	Pa×s	[634.87; 1084.48]
η	0.0001049	Pa×s	634.87	Joback Calculated Property
η	0.0000516	Pa×s	709.81	Joback Calculated Property
η	0.0000291	Pa×s	784.74	Joback Calculated Property
η	0.0000181	Pa×s	859.67	Joback Calculated Property
η	0.0000122	Pa×s	934.61	Joback Calculated Property
η	0.0000087	Pa×s	1009.55	Joback Calculated Property
η	0.0000065	Pa×s	1084.48	Joback Calculated Property

Similar Compounds

Find more compounds similar to Dimethylmalonic acid, hexadecyl 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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