Chemical Properties of Diethylmalonic acid, 3-bromobenzyl octyl ester

InChI

InChI=1S/C22H33BrO4/c1-4-7-8-9-10-11-15-26-20(24)22(5-2,6-3)21(25)27-17-18-13-12-14-19(23)16-18/h12-14,16H,4-11,15,17H2,1-3H3

InChI Key

CBVGJPKZAYYBCG-UHFFFAOYSA-N

Formula

C22H33BrO4

SMILES

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

Molecular Weight¹

441.40

• 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°	53.00	kJ/mol	Joback Calculated Property
log10WS	-6.42		Relay (1.0) Calculated Property
logPoct/wat	6.202		Crippen Calculated Property
McVol	329.460	ml/mol	McGowan Calculated Property
Pc	1176.05	kPa	Joback Calculated Property
Inp	[2635.00; 2635.00]
Inp	2635.00		NIST
Inp	2635.00		NIST
Tboil	662.42	K	Relay (1.0) Calculated Property
Tfus	290.36	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1025.28; 1097.71]	J/mol×K	[913.99; 1126.45]
Cp,gas	1025.28	J/mol×K	913.99	Joback Calculated Property
Cp,gas	1040.26	J/mol×K	949.40	Joback Calculated Property
Cp,gas	1054.00	J/mol×K	984.81	Joback Calculated Property
Cp,gas	1066.54	J/mol×K	1020.22	Joback Calculated Property
Cp,gas	1077.97	J/mol×K	1055.63	Joback Calculated Property
Cp,gas	1088.33	J/mol×K	1091.04	Joback Calculated Property
Cp,gas	1097.71	J/mol×K	1126.45	Joback Calculated Property
η	[0.0000186; 0.0003715]	Pa×s	[523.52; 913.99]
η	0.0003715	Pa×s	523.52	Joback Calculated Property
η	0.0001712	Pa×s	588.60	Joback Calculated Property
η	0.0000920	Pa×s	653.68	Joback Calculated Property
η	0.0000554	Pa×s	718.75	Joback Calculated Property
η	0.0000362	Pa×s	783.83	Joback Calculated Property
η	0.0000253	Pa×s	848.91	Joback Calculated Property
η	0.0000186	Pa×s	913.99	Joback Calculated Property

Similar Compounds

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

Sources

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

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