Chemical Properties of Dimethylmalonic acid, heptyl 2,3,5-trichlorophenyl ester

InChI

InChI=1S/C18H23Cl3O4/c1-4-5-6-7-8-9-24-16(22)18(2,3)17(23)25-14-11-12(19)10-13(20)15(14)21/h10-11H,4-9H2,1-3H3

InChI Key

UBQBCCNUVRRNBT-UHFFFAOYSA-N

Formula

C18H23Cl3O4

SMILES

CCCCCCCOC(=O)C(C)(C)C(=O)Oc1cc(Cl)cc(Cl)c1Cl

Molecular Weight¹

409.73

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	49.16	kJ/mol	Joback Calculated Property
logPoct/wat	6.092		Crippen Calculated Property
McVol	292.320	ml/mol	McGowan Calculated Property
Inp	[2521.00; 2521.00]
Inp	2521.00		NIST
Inp	2521.00		NIST
Tboil	623.73	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[409.15; 862.82]	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			6.05360e+01
Coefficient B			1.49306e+00
Coefficient C			-8.29280e-04
Coefficient D			1.38500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	409.15	J/mol×K	273.00	Calculated Property
Cp,gas	491.09	J/mol×K	353.78	Calculated Property
Cp,gas	564.12	J/mol×K	434.56	Calculated Property
Cp,gas	628.68	J/mol×K	515.33	Calculated Property
Cp,gas	685.22	J/mol×K	596.11	Calculated Property
Cp,gas	734.17	J/mol×K	676.89	Calculated Property
Cp,gas	775.96	J/mol×K	757.67	Calculated Property
Cp,gas	811.04	J/mol×K	838.44	Calculated Property
Cp,gas	839.85	J/mol×K	919.22	Calculated Property
Cp,gas	862.82	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0003522; 0.0000503]	Pa×s	[533.44; 766.16]	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			-1.43605e+01
Coefficient B			3.41890e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			533.44
Temperature range, max.			766.16
η	0.0003522	Pa×s	533.44	Calculated Property
η	0.0002619	Pa×s	559.30	Calculated Property
η	0.0001999	Pa×s	585.16	Calculated Property
η	0.0001561	Pa×s	611.01	Calculated Property
η	0.0001244	Pa×s	636.87	Calculated Property
η	0.0001009	Pa×s	662.73	Calculated Property
η	0.0000831	Pa×s	688.59	Calculated Property
η	0.0000694	Pa×s	714.45	Calculated Property
η	0.0000587	Pa×s	740.30	Calculated Property
η	0.0000503	Pa×s	766.16	Calculated Property

Similar Compounds

Find more compounds similar to Dimethylmalonic acid, heptyl 2,3,5-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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