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

InChI

InChI=1S/C27H44O4/c1-6-9-10-11-12-13-14-15-16-17-21-30-25(28)27(7-2,8-3)26(29)31-24-20-18-19-22(4)23(24)5/h18-20H,6-17,21H2,1-5H3

InChI Key

PGBOPQDIQHZDSI-UHFFFAOYSA-N

Formula

C27H44O4

SMILES

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

Molecular Weight¹

432.64

• 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°	60.27	kJ/mol	Joback Calculated Property
log10WS	-6.96		Relay (1.0) Calculated Property
logPoct/wat	7.479		Crippen Calculated Property
McVol	382.410	ml/mol	McGowan Calculated Property
Pc	825.74	kPa	Joback Calculated Property
Inp	[2903.00; 2903.00]
Inp	2903.00		NIST
Inp	2903.00		NIST
Tboil	666.68	K	Relay (1.0) Calculated Property
Tfus	317.71	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	[557.31; 1305.36]	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			-6.17000e-01
Coefficient B			2.38720e+00
Coefficient C			-1.32472e-03
Coefficient D			2.43500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	557.31	J/mol×K	273.00	Calculated Property
Cp,gas	688.90	J/mol×K	353.78	Calculated Property
Cp,gas	806.58	J/mol×K	434.56	Calculated Property
Cp,gas	911.11	J/mol×K	515.33	Calculated Property
Cp,gas	1003.26	J/mol×K	596.11	Calculated Property
Cp,gas	1083.81	J/mol×K	676.89	Calculated Property
Cp,gas	1153.53	J/mol×K	757.67	Calculated Property
Cp,gas	1213.18	J/mol×K	838.44	Calculated Property
Cp,gas	1263.53	J/mol×K	919.22	Calculated Property
Cp,gas	1305.36	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0002838; 0.0000221]	Pa×s	[532.59; 828.91]	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			-1.53091e+01
Coefficient B			3.80364e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			532.59
Temperature range, max.			828.91
η	0.0002838	Pa×s	532.59	Calculated Property
η	0.0001872	Pa×s	565.51	Calculated Property
η	0.0001293	Pa×s	598.44	Calculated Property
η	0.0000928	Pa×s	631.36	Calculated Property
η	0.0000689	Pa×s	664.29	Calculated Property
η	0.0000526	Pa×s	697.21	Calculated Property
η	0.0000411	Pa×s	730.14	Calculated Property
η	0.0000328	Pa×s	763.06	Calculated Property
η	0.0000267	Pa×s	795.99	Calculated Property
η	0.0000221	Pa×s	828.91	Calculated Property

Similar Compounds

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

Sources

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

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