Chemical Properties of 4-Bromobenzoic acid, 2-isopropoxyphenyl ester

InChI

InChI=1S/C16H15BrO3/c1-11(2)19-14-5-3-4-6-15(14)20-16(18)12-7-9-13(17)10-8-12/h3-11H,1-2H3

InChI Key

HSSMLGLIWDLHLC-UHFFFAOYSA-N

Formula

C16H15BrO3

SMILES

CC(C)Oc1ccccc1OC(=O)c1ccc(Br)cc1

Molecular Weight¹

335.19

• 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).
• 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	31.82	kJ/mol	Joback Calculated Property
IE	8.31	eV	Relay (1.0) Calculated Property
log10WS	-4.72		Relay (1.0) Calculated Property
logPoct/wat	4.455		Crippen Calculated Property
McVol	219.590	ml/mol	McGowan Calculated Property
Inp	[2127.00; 2127.00]
Inp	2127.00		NIST
Inp	2127.00		NIST
Tboil	636.53	K	Relay (1.0) Calculated Property
Tfus	357.40	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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 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	[280.90; 637.87]	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			6.55000e+00
Coefficient B			1.17314e+00
Coefficient C			-6.43920e-04
Coefficient D			1.02100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	280.90	J/mol×K	273.00	Calculated Property
Cp,gas	345.51	J/mol×K	353.78	Calculated Property
Cp,gas	403.13	J/mol×K	434.56	Calculated Property
Cp,gas	454.08	J/mol×K	515.33	Calculated Property
Cp,gas	498.68	J/mol×K	596.11	Calculated Property
Cp,gas	537.27	J/mol×K	676.89	Calculated Property
Cp,gas	570.16	J/mol×K	757.67	Calculated Property
Cp,gas	597.67	J/mol×K	838.44	Calculated Property
Cp,gas	620.14	J/mol×K	919.22	Calculated Property
Cp,gas	637.87	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006915; 0.0000887]	Pa×s	[457.32; 713.50]	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			-1.29963e+01
Coefficient B			2.61573e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			457.32
Temperature range, max.			713.50
η	0.0006915	Pa×s	457.32	Calculated Property
η	0.0004946	Pa×s	485.78	Calculated Property
η	0.0003671	Pa×s	514.25	Calculated Property
η	0.0002812	Pa×s	542.71	Calculated Property
η	0.0002211	Pa×s	571.18	Calculated Property
η	0.0001779	Pa×s	599.64	Calculated Property
η	0.0001460	Pa×s	628.11	Calculated Property
η	0.0001219	Pa×s	656.57	Calculated Property
η	0.0001033	Pa×s	685.04	Calculated Property
η	0.0000887	Pa×s	713.50	Calculated Property

Similar Compounds

Find more compounds similar to 4-Bromobenzoic acid, 2-isopropoxyphenyl 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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