Chemical Properties of Glutaric acid, 2,2-dichloroethyl 4-bromophenyl ester

InChI

InChI=1S/C13H13BrCl2O4/c14-9-4-6-10(7-5-9)20-13(18)3-1-2-12(17)19-8-11(15)16/h4-7,11H,1-3,8H2

InChI Key

YIAYPMNMJAFAQY-UHFFFAOYSA-N

Formula

C13H13BrCl2O4

SMILES

O=C(CCCC(=O)Oc1ccc(Br)cc1)OCC(Cl)Cl

Molecular Weight¹

384.05

• 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).
• 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°	41.97	kJ/mol	Joback Calculated Property
IE	8.93	eV	Relay (1.0) Calculated Property
logPoct/wat	3.872		Crippen Calculated Property
McVol	227.130	ml/mol	McGowan Calculated Property
Inp	[2479.00; 2479.00]
Inp	2479.00		NIST
Inp	2479.00		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, Enthalpy of vaporization 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[299.71; 610.81]	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			5.45740e+01
Coefficient B			1.04850e+00
Coefficient C			-5.73760e-04
Coefficient D			8.15000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	299.71	J/mol×K	273.00	Calculated Property
Cp,gas	357.31	J/mol×K	353.78	Calculated Property
Cp,gas	408.55	J/mol×K	434.56	Calculated Property
Cp,gas	453.68	J/mol×K	515.33	Calculated Property
Cp,gas	492.98	J/mol×K	596.11	Calculated Property
Cp,gas	526.68	J/mol×K	676.89	Calculated Property
Cp,gas	555.06	J/mol×K	757.67	Calculated Property
Cp,gas	578.37	J/mol×K	838.44	Calculated Property
Cp,gas	596.87	J/mol×K	919.22	Calculated Property
Cp,gas	610.81	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008528; 0.0000955]	Pa×s	[464.51; 707.52]	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			-1.34422e+01
Coefficient B			2.96136e+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.			464.51
Temperature range, max.			707.52
η	0.0008528	Pa×s	464.51	Calculated Property
η	0.0006008	Pa×s	491.51	Calculated Property
η	0.0004390	Pa×s	518.51	Calculated Property
η	0.0003309	Pa×s	545.51	Calculated Property
η	0.0002562	Pa×s	572.52	Calculated Property
η	0.0002029	Pa×s	599.52	Calculated Property
η	0.0001640	Pa×s	626.52	Calculated Property
η	0.0001349	Pa×s	653.52	Calculated Property
η	0.0001127	Pa×s	680.52	Calculated Property
η	0.0000955	Pa×s	707.52	Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, 2,2-dichloroethyl 4-bromophenyl 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

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