Chemical Properties of Diethylmalonic acid, 4-bromobenzyl propyl ester

InChI

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

InChI Key

JONCTODFYOLPHL-UHFFFAOYSA-N

Formula

C17H23BrO4

SMILES

CCCOC(=O)C(CC)(CC)C(=O)OCc1ccc(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).
• 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°	40.05	kJ/mol	Joback Calculated Property
logPoct/wat	4.252		Crippen Calculated Property
McVol	259.010	ml/mol	McGowan Calculated Property
Inp	[2189.00; 2189.00]
Inp	2189.00		NIST
Inp	2189.00		NIST
Tboil	630.15	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	[356.61; 801.56]	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			2.36500e+00
Coefficient B			1.53486e+00
Coefficient C			-9.19160e-04
Coefficient D			1.83500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	356.61	J/mol×K	273.00	Calculated Property
Cp,gas	438.45	J/mol×K	353.78	Calculated Property
Cp,gas	510.83	J/mol×K	434.56	Calculated Property
Cp,gas	574.34	J/mol×K	515.33	Calculated Property
Cp,gas	629.56	J/mol×K	596.11	Calculated Property
Cp,gas	677.07	J/mol×K	676.89	Calculated Property
Cp,gas	717.44	J/mol×K	757.67	Calculated Property
Cp,gas	751.26	J/mol×K	838.44	Calculated Property
Cp,gas	779.11	J/mol×K	919.22	Calculated Property
Cp,gas	801.56	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007184; 0.0000692]	Pa×s	[467.17; 709.80]	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			-1.40841e+01
Coefficient B			3.19808e+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.			467.17
Temperature range, max.			709.80
η	0.0007184	Pa×s	467.17	Calculated Property
η	0.0004945	Pa×s	494.13	Calculated Property
η	0.0003538	Pa×s	521.09	Calculated Property
η	0.0002616	Pa×s	548.05	Calculated Property
η	0.0001990	Pa×s	575.01	Calculated Property
η	0.0001551	Pa×s	601.97	Calculated Property
η	0.0001235	Pa×s	628.92	Calculated Property
η	0.0001002	Pa×s	655.88	Calculated Property
η	0.0000827	Pa×s	682.84	Calculated Property
η	0.0000692	Pa×s	709.80	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 4-bromobenzyl propyl 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.
These property values are available through the Cheméo API. A free account gives you an access key.