Chemical Properties of Diglycolic acid, 4-bromophenyl propyl ester

InChI

InChI=1S/C13H15BrO5/c1-2-7-18-12(15)8-17-9-13(16)19-11-5-3-10(14)4-6-11/h3-6H,2,7-9H2,1H3

InChI Key

WOGSWIVLFVNZHO-UHFFFAOYSA-N

Formula

C13H15BrO5

SMILES

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

Molecular Weight¹

331.16

• 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°	38.29	kJ/mol	Joback Calculated Property
IE	8.32	eV	Relay (1.0) Calculated Property
logPoct/wat	2.324		Crippen Calculated Property
McVol	208.520	ml/mol	McGowan Calculated Property
Inp	[2633.00; 2633.00]
Inp	2633.00		NIST
Inp	2633.00		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	[288.62; 612.23]	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			5.59740e+01
Coefficient B			9.65820e-01
Coefficient C			-4.18760e-04
Coefficient D			9.20000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	288.62	J/mol×K	273.00	Calculated Property
Cp,gas	345.66	J/mol×K	353.78	Calculated Property
Cp,gas	397.35	J/mol×K	434.56	Calculated Property
Cp,gas	443.74	J/mol×K	515.33	Calculated Property
Cp,gas	484.85	J/mol×K	596.11	Calculated Property
Cp,gas	520.71	J/mol×K	676.89	Calculated Property
Cp,gas	551.35	J/mol×K	757.67	Calculated Property
Cp,gas	576.80	J/mol×K	838.44	Calculated Property
Cp,gas	597.08	J/mol×K	919.22	Calculated Property
Cp,gas	612.23	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007946; 0.0001034]	Pa×s	[441.90; 662.94]	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			-1.32544e+01
Coefficient B			2.70299e+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.			441.90
Temperature range, max.			662.94
η	0.0007946	Pa×s	441.90	Calculated Property
η	0.0005758	Pa×s	466.46	Calculated Property
η	0.0004309	Pa×s	491.02	Calculated Property
η	0.0003315	Pa×s	515.58	Calculated Property
η	0.0002612	Pa×s	540.14	Calculated Property
η	0.0002101	Pa×s	564.70	Calculated Property
η	0.0001721	Pa×s	589.26	Calculated Property
η	0.0001433	Pa×s	613.82	Calculated Property
η	0.0001209	Pa×s	638.38	Calculated Property
η	0.0001034	Pa×s	662.94	Calculated Property

Similar Compounds

Find more compounds similar to Diglycolic acid, 4-bromophenyl 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

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