Chemical Properties of Diethylmalonic acid, 4-bromo-2-methoxyphenyl 2-methylhex-3-yl ester

InChI

InChI=1S/C21H31BrO5/c1-7-10-16(14(4)5)26-19(23)21(8-2,9-3)20(24)27-17-12-11-15(22)13-18(17)25-6/h11-14,16H,7-10H2,1-6H3

InChI Key

GRWOIIQZRWPPSO-UHFFFAOYSA-N

Formula

C21H31BrO5

SMILES

CCCC(OC(=O)C(CC)(CC)C(=O)Oc1ccc(Br)cc1OC)C(C)C

Molecular Weight¹

443.37

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-341.47	kJ/mol	Joback Calculated Property
ΔfH°gas	-877.98	kJ/mol	Joback Calculated Property
ΔfusH°	41.00	kJ/mol	Joback Calculated Property
ΔvapH°	91.02	kJ/mol	Joback Calculated Property
log10WS	-6.58		Crippen Calculated Property
logPoct/wat	5.537		Crippen Calculated Property
McVol	321.240	ml/mol	McGowan Calculated Property
Pc	1318.48	kPa	Joback Calculated Property
Inp	[2503.00; 2503.00]
Inp	2503.00		NIST
Inp	2503.00		NIST
Tboil	953.57	K	Joback Calculated Property
Tc	1175.66	K	Joback Calculated Property
Tfus	576.66	K	Joback Calculated Property
Vc	1.208	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1005.88; 1070.94]	J/mol×K	[953.57; 1175.66]
Cp,gas	1005.88	J/mol×K	953.57	Joback Calculated Property
Cp,gas	1019.93	J/mol×K	990.59	Joback Calculated Property
Cp,gas	1032.64	J/mol×K	1027.60	Joback Calculated Property
Cp,gas	1044.05	J/mol×K	1064.62	Joback Calculated Property
Cp,gas	1054.22	J/mol×K	1101.63	Joback Calculated Property
Cp,gas	1063.17	J/mol×K	1138.65	Joback Calculated Property
Cp,gas	1070.94	J/mol×K	1175.66	Joback Calculated Property
η	[0.0000176; 0.0002195]	Pa×s	[576.66; 953.57]
η	0.0002195	Pa×s	576.66	Joback Calculated Property
η	0.0001173	Pa×s	639.48	Joback Calculated Property
η	0.0000701	Pa×s	702.30	Joback Calculated Property
η	0.0000456	Pa×s	765.12	Joback Calculated Property
η	0.0000317	Pa×s	827.93	Joback Calculated Property
η	0.0000232	Pa×s	890.75	Joback Calculated Property
η	0.0000176	Pa×s	953.57	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 4-bromo-2-methoxyphenyl 2-methylhex-3-yl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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