Chemical Properties of Diglycolic acid, 4-bromophenyl isohexyl ester

InChI

InChI=1S/C16H21BrO5/c1-12(2)4-3-9-21-15(18)10-20-11-16(19)22-14-7-5-13(17)6-8-14/h5-8,12H,3-4,9-11H2,1-2H3

InChI Key

XUXZNCOYLBAUDC-UHFFFAOYSA-N

Formula

C16H21BrO5

SMILES

CC(C)CCCOC(=O)COCC(=O)Oc1ccc(Br)cc1

Molecular Weight¹

373.24

• 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°	42.54	kJ/mol	Joback Calculated Property
IE	8.32	eV	Relay (1.0) Calculated Property
logPoct/wat	3.351		Crippen Calculated Property
McVol	250.790	ml/mol	McGowan Calculated Property
Inp	[2976.00; 2976.00]
Inp	2976.00		NIST
Inp	2976.00		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	[351.95; 767.54]	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			5.15650e+01
Coefficient B			1.25674e+00
Coefficient C			-5.85160e-04
Coefficient D			4.44000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	351.95	J/mol×K	273.00	Calculated Property
Cp,gas	424.90	J/mol×K	353.78	Calculated Property
Cp,gas	490.83	J/mol×K	434.56	Calculated Property
Cp,gas	549.88	J/mol×K	515.33	Calculated Property
Cp,gas	602.19	J/mol×K	596.11	Calculated Property
Cp,gas	647.90	J/mol×K	676.89	Calculated Property
Cp,gas	687.15	J/mol×K	757.67	Calculated Property
Cp,gas	720.08	J/mol×K	838.44	Calculated Property
Cp,gas	746.83	J/mol×K	919.22	Calculated Property
Cp,gas	767.54	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006732; 0.0000679]	Pa×s	[460.71; 708.26]	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			-1.38658e+01
Coefficient B			3.02329e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			460.71
Temperature range, max.			708.26
η	0.0006732	Pa×s	460.71	Calculated Property
η	0.0004651	Pa×s	488.22	Calculated Property
η	0.0003343	Pa×s	515.72	Calculated Property
η	0.0002484	Pa×s	543.23	Calculated Property
η	0.0001900	Pa×s	570.73	Calculated Property
η	0.0001489	Pa×s	598.24	Calculated Property
η	0.0001193	Pa×s	625.75	Calculated Property
η	0.0000973	Pa×s	653.25	Calculated Property
η	0.0000807	Pa×s	680.76	Calculated Property
η	0.0000679	Pa×s	708.26	Calculated Property

Similar Compounds

Find more compounds similar to Diglycolic acid, 4-bromophenyl isohexyl 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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