Chemical Properties of Dimethylmalonic acid, dodecyl 3-ethylphenyl ester

InChI

InChI=1S/C25H40O4/c1-5-7-8-9-10-11-12-13-14-15-19-28-23(26)25(3,4)24(27)29-22-18-16-17-21(6-2)20-22/h16-18,20H,5-15,19H2,1-4H3

InChI Key

APYPNHJFTGZRTE-UHFFFAOYSA-N

Formula

C25H40O4

SMILES

CCCCCCCCCCCCOC(=O)C(C)(C)C(=O)Oc1cccc(CC)c1

Molecular Weight¹

404.58

• 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°	55.48	kJ/mol	Joback Calculated Property
log10WS	-6.87		Relay (1.0) Calculated Property
logPoct/wat	6.645		Crippen Calculated Property
McVol	354.230	ml/mol	McGowan Calculated Property
Pc	933.49	kPa	Joback Calculated Property
Inp	[2757.00; 2757.00]
Inp	2757.00		NIST
Inp	2757.00		NIST
Tboil	644.31	K	Relay (1.0) Calculated Property
Tfus	277.87	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	[512.33; 1205.22]	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			-1.30980e+01
Coefficient B			2.25668e+00
Coefficient C			-1.28296e-03
Coefficient D			2.44600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	512.33	J/mol×K	273.00	Calculated Property
Cp,gas	635.52	J/mol×K	353.78	Calculated Property
Cp,gas	745.35	J/mol×K	434.56	Calculated Property
Cp,gas	842.61	J/mol×K	515.33	Calculated Property
Cp,gas	928.05	J/mol×K	596.11	Calculated Property
Cp,gas	1002.46	J/mol×K	676.89	Calculated Property
Cp,gas	1066.61	J/mol×K	757.67	Calculated Property
Cp,gas	1121.27	J/mol×K	838.44	Calculated Property
Cp,gas	1167.21	J/mol×K	919.22	Calculated Property
Cp,gas	1205.22	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004517; 0.0000301]	Pa×s	[497.53; 786.59]	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			-1.50721e+01
Coefficient B			3.66658e+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.			497.53
Temperature range, max.			786.59
η	0.0004517	Pa×s	497.53	Calculated Property
η	0.0002889	Pa×s	529.65	Calculated Property
η	0.0001945	Pa×s	561.77	Calculated Property
η	0.0001366	Pa×s	593.88	Calculated Property
η	0.0000995	Pa×s	626.00	Calculated Property
η	0.0000748	Pa×s	658.12	Calculated Property
η	0.0000577	Pa×s	690.24	Calculated Property
η	0.0000456	Pa×s	722.36	Calculated Property
η	0.0000367	Pa×s	754.47	Calculated Property
η	0.0000301	Pa×s	786.59	Calculated Property

Similar Compounds

Find more compounds similar to Dimethylmalonic acid, dodecyl 3-ethylphenyl ester.

Sources

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

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