Chemical Properties of Diethylmalonic acid, 4-bromophenyl isobutyl ester

InChI

InChI=1S/C17H23BrO4/c1-5-17(6-2,15(19)21-11-12(3)4)16(20)22-14-9-7-13(18)8-10-14/h7-10,12H,5-6,11H2,1-4H3

InChI Key

IJFDBOMRTMERGR-UHFFFAOYSA-N

Formula

C17H23BrO4

SMILES

CCC(CC)(C(=O)OCC(C)C)C(=O)Oc1ccc(Br)cc1

Molecular Weight¹

371.27

• 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).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	36.52	kJ/mol	Joback Calculated Property
ΔvapH°	93.31	kJ/mol	Relay (1.0) Calculated Property
IE	8.42	eV	Relay (1.0) Calculated Property
logPoct/wat	4.360		Crippen Calculated Property
McVol	259.010	ml/mol	McGowan Calculated Property
Inp	[2152.00; 2152.00]
Inp	2152.00		NIST
Inp	2152.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[736.34; 806.09]	J/mol×K	[799.15; 1016.68]
Cp,gas	736.34	J/mol×K	799.15	Joback Calculated Property
Cp,gas	750.84	J/mol×K	835.40	Joback Calculated Property
Cp,gas	764.12	J/mol×K	871.66	Joback Calculated Property
Cp,gas	776.23	J/mol×K	907.91	Joback Calculated Property
Cp,gas	787.23	J/mol×K	944.17	Joback Calculated Property
Cp,gas	797.16	J/mol×K	980.42	Joback Calculated Property
Cp,gas	806.09	J/mol×K	1016.68	Joback Calculated Property
η	[0.0000383; 0.0008573]	Pa×s	[452.17; 799.15]
η	0.0008573	Pa×s	452.17	Joback Calculated Property
η	0.0003808	Pa×s	510.00	Joback Calculated Property
η	0.0001996	Pa×s	567.83	Joback Calculated Property
η	0.0001179	Pa×s	625.66	Joback Calculated Property
η	0.0000761	Pa×s	683.49	Joback Calculated Property
η	0.0000526	Pa×s	741.32	Joback Calculated Property
η	0.0000383	Pa×s	799.15	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 4-bromophenyl isobutyl 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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