Chemical Properties of Diethylmalonic acid, 3-bromobenzyl nonyl ester

InChI

InChI=1S/C23H35BrO4/c1-4-7-8-9-10-11-12-16-27-21(25)23(5-2,6-3)22(26)28-18-19-14-13-15-20(24)17-19/h13-15,17H,4-12,16,18H2,1-3H3

InChI Key

SLMPIBBEDMOBRA-UHFFFAOYSA-N

Formula

C23H35BrO4

SMILES

CCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCc1cccc(Br)c1

Molecular Weight¹

455.43

• 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°	55.59	kJ/mol	Joback Calculated Property
log10WS	-6.70		Relay (1.0) Calculated Property
logPoct/wat	6.593		Crippen Calculated Property
McVol	343.550	ml/mol	McGowan Calculated Property
Pc	1102.28	kPa	Joback Calculated Property
Inp	[2737.00; 2737.00]
Inp	2737.00		NIST
Inp	2737.00		NIST
Tboil	669.41	K	Relay (1.0) Calculated Property
Tfus	291.52	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	[483.89; 1111.11]	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			-3.08900e+00
Coefficient B			2.10486e+00
Coefficient C			-1.24556e-03
Coefficient D			2.54900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	483.89	J/mol×K	273.00	Calculated Property
Cp,gas	596.96	J/mol×K	353.78	Calculated Property
Cp,gas	697.30	J/mol×K	434.56	Calculated Property
Cp,gas	785.72	J/mol×K	515.33	Calculated Property
Cp,gas	863.03	J/mol×K	596.11	Calculated Property
Cp,gas	930.03	J/mol×K	676.89	Calculated Property
Cp,gas	987.54	J/mol×K	757.67	Calculated Property
Cp,gas	1036.35	J/mol×K	838.44	Calculated Property
Cp,gas	1077.27	J/mol×K	919.22	Calculated Property
Cp,gas	1111.11	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0003232; 0.0000303]	Pa×s	[534.79; 805.85]	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			-1.50738e+01
Coefficient B			3.76304e+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.			534.79
Temperature range, max.			805.85
η	0.0003232	Pa×s	534.79	Calculated Property
η	0.0002221	Pa×s	564.91	Calculated Property
η	0.0001585	Pa×s	595.02	Calculated Property
η	0.0001169	Pa×s	625.14	Calculated Property
η	0.0000886	Pa×s	655.26	Calculated Property
η	0.0000689	Pa×s	685.38	Calculated Property
η	0.0000547	Pa×s	715.49	Calculated Property
η	0.0000442	Pa×s	745.61	Calculated Property
η	0.0000363	Pa×s	775.73	Calculated Property
η	0.0000303	Pa×s	805.85	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 3-bromobenzyl nonyl ester.

Sources

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

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