Chemical Properties of Diethylmalonic acid, heptadecyl 3-methylphenyl ester

InChI

InChI=1S/C31H52O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-34-29(32)31(6-2,7-3)30(33)35-28-24-22-23-27(4)26-28/h22-24,26H,5-21,25H2,1-4H3

InChI Key

XWMBFTLXJVNJQH-UHFFFAOYSA-N

Formula

C31H52O4

SMILES

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

Molecular Weight¹

488.74

• 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°	71.02	kJ/mol	Joback Calculated Property
IE	8.65	eV	Relay (1.0) Calculated Property
log10WS	-8.34		Relay (1.0) Calculated Property
logPoct/wat	9.121		Crippen Calculated Property
McVol	438.770	ml/mol	McGowan Calculated Property
Pc	675.00	kPa	Joback Calculated Property
Inp	[3255.00; 3255.00]
Inp	3255.00		NIST
Inp	3255.00		NIST
Tboil	699.10	K	Relay (1.0) Calculated Property
Tfus	314.47	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	[639.62; 1514.77]	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			-1.85520e+01
Coefficient B			2.82668e+00
Coefficient C			-1.60936e-03
Coefficient D			3.16000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	639.62	J/mol×K	273.00	Calculated Property
Cp,gas	794.03	J/mol×K	353.78	Calculated Property
Cp,gas	931.82	J/mol×K	434.56	Calculated Property
Cp,gas	1053.98	J/mol×K	515.33	Calculated Property
Cp,gas	1161.52	J/mol×K	596.11	Calculated Property
Cp,gas	1255.42	J/mol×K	676.89	Calculated Property
Cp,gas	1336.70	J/mol×K	757.67	Calculated Property
Cp,gas	1406.36	J/mol×K	838.44	Calculated Property
Cp,gas	1465.38	J/mol×K	919.22	Calculated Property
Cp,gas	1514.77	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0001860; 0.0000109]	Pa×s	[565.15; 909.91]	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			-1.60771e+01
Coefficient B			4.23154e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			565.15
Temperature range, max.			909.91
η	0.0001860	Pa×s	565.15	Calculated Property
η	0.0001156	Pa×s	603.46	Calculated Property
η	0.0000761	Pa×s	641.76	Calculated Property
η	0.0000525	Pa×s	680.07	Calculated Property
η	0.0000377	Pa×s	718.38	Calculated Property
η	0.0000280	Pa×s	756.68	Calculated Property
η	0.0000214	Pa×s	794.99	Calculated Property
η	0.0000167	Pa×s	833.29	Calculated Property
η	0.0000134	Pa×s	871.60	Calculated Property
η	0.0000109	Pa×s	909.91	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, heptadecyl 3-methylphenyl ester.

Sources

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

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