Chemical Properties of Dimethylmalonic acid, 4-chlorophenyl isohexyl ester

InChI

InChI=1S/C17H23ClO4/c1-12(2)6-5-11-21-15(19)17(3,4)16(20)22-14-9-7-13(18)8-10-14/h7-10,12H,5-6,11H2,1-4H3

InChI Key

OGHCFELJQDDNJR-UHFFFAOYSA-N

Formula

C17H23ClO4

SMILES

CC(C)CCCOC(=O)C(C)(C)C(=O)Oc1ccc(Cl)cc1

Molecular Weight¹

326.81

• 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).
• IE : Ionization energy (eV).
• 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

Cheméo can also estimate Normal Boiling Point Temperature, 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, 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	[355.71; 801.30]	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			5.38300e+00
Coefficient B			1.50938e+00
Coefficient C			-8.71360e-04
Coefficient D			1.57900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	355.71	J/mol×K	273.00	Calculated Property
Cp,gas	437.30	J/mol×K	353.78	Calculated Property
Cp,gas	509.70	J/mol×K	434.56	Calculated Property
Cp,gas	573.42	J/mol×K	515.33	Calculated Property
Cp,gas	628.95	J/mol×K	596.11	Calculated Property
Cp,gas	676.80	J/mol×K	676.89	Calculated Property
Cp,gas	717.46	J/mol×K	757.67	Calculated Property
Cp,gas	751.43	J/mol×K	838.44	Calculated Property
Cp,gas	779.21	J/mol×K	919.22	Calculated Property
Cp,gas	801.30	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0011975; 0.0000694]	Pa×s	[422.29; 686.95]	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			-1.41216e+01
Coefficient B			3.12244e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			422.29
Temperature range, max.			686.95
η	0.0011975	Pa×s	422.29	Calculated Property
η	0.0007400	Pa×s	451.70	Calculated Property
η	0.0004850	Pa×s	481.10	Calculated Property
η	0.0003337	Pa×s	510.51	Calculated Property
η	0.0002391	Pa×s	539.92	Calculated Property
η	0.0001774	Pa×s	569.33	Calculated Property
η	0.0001355	Pa×s	598.73	Calculated Property
η	0.0001061	Pa×s	628.14	Calculated Property
η	0.0000850	Pa×s	657.55	Calculated Property
η	0.0000694	Pa×s	686.95	Calculated Property

Similar Compounds

Find more compounds similar to Dimethylmalonic acid, 4-chlorophenyl isohexyl 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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