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

InChI

InChI=1S/C15H17Cl3O4/c1-8(2)7-21-13(19)15(3,4)14(20)22-12-10(17)5-9(16)6-11(12)18/h5-6,8H,7H2,1-4H3

InChI Key

FFIVIPHUOGITAI-UHFFFAOYSA-N

Formula

C15H17Cl3O4

SMILES

CC(C)COC(=O)C(C)(C)C(=O)Oc1c(Cl)cc(Cl)cc1Cl

Molecular Weight¹

367.65

• 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	-795.28	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.87	kJ/mol	Joback Calculated Property
ΔvapH°	89.32	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	4.778		Crippen Calculated Property
McVol	250.050	ml/mol	McGowan Calculated Property
Inp	[2133.00; 2133.00]
Inp	2133.00		NIST
Inp	2133.00		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	[345.20; 708.58]	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			6.15810e+01
Coefficient B			1.21398e+00
Coefficient C			-6.69280e-04
Coefficient D			1.02300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	345.20	J/mol×K	273.00	Calculated Property
Cp,gas	411.82	J/mol×K	353.78	Calculated Property
Cp,gas	471.13	J/mol×K	434.56	Calculated Property
Cp,gas	523.45	J/mol×K	515.33	Calculated Property
Cp,gas	569.09	J/mol×K	596.11	Calculated Property
Cp,gas	608.39	J/mol×K	676.89	Calculated Property
Cp,gas	641.66	J/mol×K	757.67	Calculated Property
Cp,gas	669.24	J/mol×K	838.44	Calculated Property
Cp,gas	691.44	J/mol×K	919.22	Calculated Property
Cp,gas	708.58	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0005779; 0.0000666]	Pa×s	[484.63; 723.31]	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			-1.40059e+01
Coefficient B			3.17424e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			484.63
Temperature range, max.			723.31
η	0.0005779	Pa×s	484.63	Calculated Property
η	0.0004114	Pa×s	511.15	Calculated Property
η	0.0003029	Pa×s	537.67	Calculated Property
η	0.0002295	Pa×s	564.19	Calculated Property
η	0.0001783	Pa×s	590.71	Calculated Property
η	0.0001415	Pa×s	617.23	Calculated Property
η	0.0001145	Pa×s	643.75	Calculated Property
η	0.0000942	Pa×s	670.27	Calculated Property
η	0.0000787	Pa×s	696.79	Calculated Property
η	0.0000666	Pa×s	723.31	Calculated Property

Similar Compounds

Find more compounds similar to Dimethylmalonic acid, isobutyl 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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