Chemical Properties of Diethylmalonic acid, 2,3-dimethylphenyl octyl ester

InChI

InChI=1S/C23H36O4/c1-6-9-10-11-12-13-17-26-21(24)23(7-2,8-3)22(25)27-20-16-14-15-18(4)19(20)5/h14-16H,6-13,17H2,1-5H3

InChI Key

XAZJYKVLHMERCK-UHFFFAOYSA-N

Formula

C23H36O4

SMILES

CCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1cccc(C)c1C

Molecular Weight¹

376.53

• 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).
• 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°	49.91	kJ/mol	Joback Calculated Property
log10WS	-5.81		Relay (1.0) Calculated Property
logPoct/wat	5.919		Crippen Calculated Property
McVol	326.050	ml/mol	McGowan Calculated Property
Pc	1043.27	kPa	Joback Calculated Property
Inp	[2493.00; 2493.00]
Inp	2493.00		NIST
Inp	2493.00		NIST
Tboil	638.72	K	Relay (1.0) Calculated Property
Tfus	314.74	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, Ionization energy 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	[472.46; 1099.00]	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			3.01900e+00
Coefficient B			2.00720e+00
Coefficient C			-1.10712e-03
Coefficient D			1.95900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	472.46	J/mol×K	273.00	Calculated Property
Cp,gas	583.23	J/mol×K	353.78	Calculated Property
Cp,gas	682.27	J/mol×K	434.56	Calculated Property
Cp,gas	770.19	J/mol×K	515.33	Calculated Property
Cp,gas	847.62	J/mol×K	596.11	Calculated Property
Cp,gas	915.17	J/mol×K	676.89	Calculated Property
Cp,gas	973.46	J/mol×K	757.67	Calculated Property
Cp,gas	1023.12	J/mol×K	838.44	Calculated Property
Cp,gas	1064.76	J/mol×K	919.22	Calculated Property
Cp,gas	1099.00	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004894; 0.0000405]	Pa×s	[487.51; 755.19]	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			-1.46520e+01
Coefficient B			3.42700e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			487.51
Temperature range, max.			755.19
η	0.0004894	Pa×s	487.51	Calculated Property
η	0.0003267	Pa×s	517.25	Calculated Property
η	0.0002278	Pa×s	546.99	Calculated Property
η	0.0001649	Pa×s	576.74	Calculated Property
η	0.0001232	Pa×s	606.48	Calculated Property
η	0.0000946	Pa×s	636.22	Calculated Property
η	0.0000744	Pa×s	665.96	Calculated Property
η	0.0000597	Pa×s	695.71	Calculated Property
η	0.0000488	Pa×s	725.45	Calculated Property
η	0.0000405	Pa×s	755.19	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 2,3-dimethylphenyl octyl ester.

Sources

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

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