Chemical Properties of 4-Bromobutyric acid, 3,5-dimethylphenyl ester

InChI

InChI=1S/C12H15BrO2/c1-9-6-10(2)8-11(7-9)15-12(14)4-3-5-13/h6-8H,3-5H2,1-2H3

InChI Key

AQZLOSMCHRIGGX-UHFFFAOYSA-N

Formula

C12H15BrO2

SMILES

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

Molecular Weight¹

271.15

• 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

Property	Value	Unit	Source
ΔfusH°	29.75	kJ/mol	Joback Calculated Property
log10WS	-4.11		Relay (1.0) Calculated Property
logPoct/wat	3.384		Crippen Calculated Property
McVol	181.120	ml/mol	McGowan Calculated Property
Inp	[1760.00; 1760.00]
Inp	1760.00		NIST
Inp	1760.00		NIST
Tboil	578.66	K	Relay (1.0) Calculated Property

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	[238.22; 530.99]	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			2.02730e+01
Coefficient B			9.29340e-01
Coefficient C			-5.02920e-04
Coefficient D			8.43000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	238.22	J/mol×K	273.00	Calculated Property
Cp,gas	289.84	J/mol×K	353.78	Calculated Property
Cp,gas	336.07	J/mol×K	434.56	Calculated Property
Cp,gas	377.17	J/mol×K	515.33	Calculated Property
Cp,gas	413.41	J/mol×K	596.11	Calculated Property
Cp,gas	445.05	J/mol×K	676.89	Calculated Property
Cp,gas	472.36	J/mol×K	757.67	Calculated Property
Cp,gas	495.61	J/mol×K	838.44	Calculated Property
Cp,gas	515.07	J/mol×K	919.22	Calculated Property
Cp,gas	530.99	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0013540; 0.0001874]	Pa×s	[378.59; 597.13]	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			-1.20083e+01
Coefficient B			2.04576e+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.			378.59
Temperature range, max.			597.13
η	0.0013540	Pa×s	378.59	Calculated Property
η	0.0009776	Pa×s	402.87	Calculated Property
η	0.0007325	Pa×s	427.15	Calculated Property
η	0.0005662	Pa×s	451.44	Calculated Property
η	0.0004492	Pa×s	475.72	Calculated Property
η	0.0003646	Pa×s	500.00	Calculated Property
η	0.0003016	Pa×s	524.28	Calculated Property
η	0.0002538	Pa×s	548.56	Calculated Property
η	0.0002167	Pa×s	572.85	Calculated Property
η	0.0001874	Pa×s	597.13	Calculated Property

Similar Compounds

Find more compounds similar to 4-Bromobutyric 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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