Chemical Properties of Diethylmalonic acid, 4-bromo-2-methoxyphenyl tetradecyl ester

InChI

InChI=1S/C28H45BrO5/c1-5-8-9-10-11-12-13-14-15-16-17-18-21-33-26(30)28(6-2,7-3)27(31)34-24-20-19-23(29)22-25(24)32-4/h19-20,22H,5-18,21H2,1-4H3

InChI Key

KZUJTJXKNPIKII-UHFFFAOYSA-N

Formula

C28H45BrO5

SMILES

CCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(Br)cc1OC

Molecular Weight¹

541.56

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	69.34	kJ/mol	Joback Calculated Property
logPoct/wat	8.414		Crippen Calculated Property
McVol	419.870	ml/mol	McGowan Calculated Property
Inp	[3326.00; 3326.00]
Inp	3326.00		NIST
Inp	3326.00		NIST
Tboil	711.23	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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	[607.92; 1384.52]	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			3.21650e+01
Coefficient B			2.45718e+00
Coefficient C			-1.33952e-03
Coefficient D			2.34700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	607.92	J/mol×K	273.00	Calculated Property
Cp,gas	744.20	J/mol×K	353.78	Calculated Property
Cp,gas	866.25	J/mol×K	434.56	Calculated Property
Cp,gas	974.82	J/mol×K	515.33	Calculated Property
Cp,gas	1070.64	J/mol×K	596.11	Calculated Property
Cp,gas	1154.45	J/mol×K	676.89	Calculated Property
Cp,gas	1227.01	J/mol×K	757.67	Calculated Property
Cp,gas	1289.04	J/mol×K	838.44	Calculated Property
Cp,gas	1341.30	J/mol×K	919.22	Calculated Property
Cp,gas	1384.53	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0000905; 0.0000096]	Pa×s	[625.89; 928.23]	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			-1.61875e+01
Coefficient B			4.30467e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			625.89
Temperature range, max.			928.23
η	0.0000905	Pa×s	625.89	Calculated Property
η	0.0000638	Pa×s	659.48	Calculated Property
η	0.0000465	Pa×s	693.08	Calculated Property
η	0.0000349	Pa×s	726.67	Calculated Property
η	0.0000268	Pa×s	760.26	Calculated Property
η	0.0000211	Pa×s	793.85	Calculated Property
η	0.0000170	Pa×s	827.45	Calculated Property
η	0.0000138	Pa×s	861.04	Calculated Property
η	0.0000115	Pa×s	894.63	Calculated Property
η	0.0000096	Pa×s	928.23	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 4-bromo-2-methoxyphenyl tetradecyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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