Chemical Properties of Diethylmalonic acid, 2-chloro-5-methylphenyl heptyl ester

InChI

InChI=1S/C21H31ClO4/c1-5-8-9-10-11-14-25-19(23)21(6-2,7-3)20(24)26-18-15-16(4)12-13-17(18)22/h12-13,15H,5-11,14H2,1-4H3

InChI Key

PWFZCTAHSIVNMU-UHFFFAOYSA-N

Formula

C21H31ClO4

SMILES

CCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1cc(C)ccc1Cl

Molecular Weight¹

382.93

• 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	48.93	kJ/mol	Joback Calculated Property
logPoct/wat	5.874		Crippen Calculated Property
McVol	310.110	ml/mol	McGowan Calculated Property
Inp	[2429.00; 2429.00]
Inp	2429.00		NIST
Inp	2429.00		NIST

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, 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	[443.44; 1004.09]	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			1.77280e+01
Coefficient B			1.82398e+00
Coefficient C			-1.01872e-03
Coefficient D			1.81100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	443.44	J/mol×K	273.00	Calculated Property
Cp,gas	543.53	J/mol×K	353.78	Calculated Property
Cp,gas	632.84	J/mol×K	434.56	Calculated Property
Cp,gas	711.93	J/mol×K	515.33	Calculated Property
Cp,gas	781.38	J/mol×K	596.11	Calculated Property
Cp,gas	841.77	J/mol×K	676.89	Calculated Property
Cp,gas	893.66	J/mol×K	757.67	Calculated Property
Cp,gas	937.63	J/mol×K	838.44	Calculated Property
Cp,gas	974.25	J/mol×K	919.22	Calculated Property
Cp,gas	1004.09	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004805; 0.0000457]	Pa×s	[494.89; 751.45]	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			-1.45312e+01
Coefficient B			3.41000e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			494.89
Temperature range, max.			751.45
η	0.0004805	Pa×s	494.89	Calculated Property
η	0.0003301	Pa×s	523.40	Calculated Property
η	0.0002358	Pa×s	551.90	Calculated Property
η	0.0001741	Pa×s	580.41	Calculated Property
η	0.0001322	Pa×s	608.92	Calculated Property
η	0.0001029	Pa×s	637.43	Calculated Property
η	0.0000819	Pa×s	665.93	Calculated Property
η	0.0000663	Pa×s	694.44	Calculated Property
η	0.0000547	Pa×s	722.95	Calculated Property
η	0.0000457	Pa×s	751.45	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 2-chloro-5-methylphenyl heptyl 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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