Chemical Properties of Dimethylmalonic acid, 3-methylphenyl octyl ester

InChI

InChI=1S/C20H30O4/c1-5-6-7-8-9-10-14-23-18(21)20(3,4)19(22)24-17-13-11-12-16(2)15-17/h11-13,15H,5-10,14H2,1-4H3

InChI Key

ILLDYJQRTVUYBY-UHFFFAOYSA-N

Formula

C20H30O4

SMILES

CCCCCCCCOC(=O)C(C)(C)C(=O)Oc1cccc(C)c1

Molecular Weight¹

334.46

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• 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
ΔfusH°	42.53	kJ/mol	Joback Calculated Property
IE	8.51	eV	Relay (1.0) Calculated Property
log10WS	-5.37		Relay (1.0) Calculated Property
logPoct/wat	4.830		Crippen Calculated Property
McVol	283.780	ml/mol	McGowan Calculated Property
Pc	1281.91	kPa	Joback Calculated Property
Inp	[2193.00; 2193.00]
Inp	2193.00		NIST
Inp	2193.00		NIST
Tboil	614.29	K	Relay (1.0) Calculated Property
Tfus	281.57	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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	[406.27; 947.27]	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			-8.55300e+00
Coefficient B			1.78168e+00
Coefficient C			-1.01096e-03
Coefficient D			1.85100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	406.27	J/mol×K	273.00	Calculated Property
Cp,gas	503.43	J/mol×K	353.78	Calculated Property
Cp,gas	589.97	J/mol×K	434.56	Calculated Property
Cp,gas	666.46	J/mol×K	515.33	Calculated Property
Cp,gas	733.49	J/mol×K	596.11	Calculated Property
Cp,gas	791.65	J/mol×K	676.89	Calculated Property
Cp,gas	841.52	J/mol×K	757.67	Calculated Property
Cp,gas	883.69	J/mol×K	838.44	Calculated Property
Cp,gas	918.75	J/mol×K	919.22	Calculated Property
Cp,gas	947.27	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008904; 0.0000605]	Pa×s	[441.18; 701.78]	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			-1.42675e+01
Coefficient B			3.19578e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			441.18
Temperature range, max.			701.78
η	0.0008904	Pa×s	441.18	Calculated Property
η	0.0005700	Pa×s	470.14	Calculated Property
η	0.0003842	Pa×s	499.09	Calculated Property
η	0.0002705	Pa×s	528.05	Calculated Property
η	0.0001974	Pa×s	557.00	Calculated Property
η	0.0001487	Pa×s	585.96	Calculated Property
η	0.0001150	Pa×s	614.91	Calculated Property
η	0.0000911	Pa×s	643.87	Calculated Property
η	0.0000735	Pa×s	672.82	Calculated Property
η	0.0000605	Pa×s	701.78	Calculated Property

Similar Compounds

Find more compounds similar to Dimethylmalonic acid, 3-methylphenyl octyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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