Chemical Properties of Diethylmalonic acid, heptyl 3-phenoxybenzyl ester

InChI

InChI=1S/C27H36O5/c1-4-7-8-9-13-19-30-25(28)27(5-2,6-3)26(29)31-21-22-15-14-18-24(20-22)32-23-16-11-10-12-17-23/h10-12,14-18,20H,4-9,13,19,21H2,1-3H3

InChI Key

YRRZRWXJOUZZRM-UHFFFAOYSA-N

Formula

C27H36O5

SMILES

CCCCCCCOC(=O)C(CC)(CC)C(=O)OCc1cccc(Oc2ccccc2)c1

Molecular Weight¹

440.58

• 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

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	[512.91; 1208.38]	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			-2.33210e+01
Coefficient B			2.30456e+00
Coefficient C			-1.31196e-03
Coefficient D			2.39100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	512.91	J/mol×K	273.00	Calculated Property
Cp,gas	638.36	J/mol×K	353.78	Calculated Property
Cp,gas	750.01	J/mol×K	434.56	Calculated Property
Cp,gas	848.60	J/mol×K	515.33	Calculated Property
Cp,gas	934.90	J/mol×K	596.11	Calculated Property
Cp,gas	1009.65	J/mol×K	676.89	Calculated Property
Cp,gas	1073.62	J/mol×K	757.67	Calculated Property
Cp,gas	1127.56	J/mol×K	838.44	Calculated Property
Cp,gas	1172.23	J/mol×K	919.22	Calculated Property
Cp,gas	1208.38	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0001835; 0.0000161]	Pa×s	[568.72; 867.91]	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			-1.56549e+01
Coefficient B			4.01041e+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.			568.72
Temperature range, max.			867.91
η	0.0001835	Pa×s	568.72	Calculated Property
η	0.0001243	Pa×s	601.96	Calculated Property
η	0.0000877	Pa×s	635.21	Calculated Property
η	0.0000641	Pa×s	668.45	Calculated Property
η	0.0000482	Pa×s	701.69	Calculated Property
η	0.0000372	Pa×s	734.94	Calculated Property
η	0.0000294	Pa×s	768.18	Calculated Property
η	0.0000237	Pa×s	801.43	Calculated Property
η	0.0000194	Pa×s	834.67	Calculated Property
η	0.0000161	Pa×s	867.91	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, heptyl 3-phenoxybenzyl ester.

Sources

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

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