Chemical Properties of 5-Bromovaleric acid, 3,5-dimethylphenyl ester

InChI

InChI=1S/C13H17BrO2/c1-10-7-11(2)9-12(8-10)16-13(15)5-3-4-6-14/h7-9H,3-6H2,1-2H3

InChI Key

AKENPROYQNLQBL-UHFFFAOYSA-N

Formula

C13H17BrO2

SMILES

Cc1cc(C)cc(OC(=O)CCCCBr)c1

Molecular Weight¹

285.18

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• 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

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 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	[259.43; 582.58]	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			1.93640e+01
Coefficient B			1.02434e+00
Coefficient C			-5.57320e-04
Coefficient D			9.62000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	259.43	J/mol×K	273.00	Calculated Property
Cp,gas	316.26	J/mol×K	353.78	Calculated Property
Cp,gas	367.15	J/mol×K	434.56	Calculated Property
Cp,gas	412.40	J/mol×K	515.33	Calculated Property
Cp,gas	452.32	J/mol×K	596.11	Calculated Property
Cp,gas	487.21	J/mol×K	676.89	Calculated Property
Cp,gas	517.38	J/mol×K	757.67	Calculated Property
Cp,gas	543.13	J/mol×K	838.44	Calculated Property
Cp,gas	564.76	J/mol×K	919.22	Calculated Property
Cp,gas	582.58	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0012710; 0.0001747]	Pa×s	[389.86; 610.60]	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			-1.21569e+01
Coefficient B			2.13992e+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.			389.86
Temperature range, max.			610.60
η	0.0012710	Pa×s	389.86	Calculated Property
η	0.0009185	Pa×s	414.39	Calculated Property
η	0.0006882	Pa×s	438.91	Calculated Property
η	0.0005317	Pa×s	463.44	Calculated Property
η	0.0004216	Pa×s	487.97	Calculated Property
η	0.0003418	Pa×s	512.49	Calculated Property
η	0.0002824	Pa×s	537.02	Calculated Property
η	0.0002373	Pa×s	561.55	Calculated Property
η	0.0002023	Pa×s	586.08	Calculated Property
η	0.0001747	Pa×s	610.60	Calculated Property

Similar Compounds

Find more compounds similar to 5-Bromovaleric acid, 3,5-dimethylphenyl 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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