Chemical Properties of 2-Bromopropionic acid, 3,5-dimethylphenyl ester

InChI

InChI=1S/C11H13BrO2/c1-7-4-8(2)6-10(5-7)14-11(13)9(3)12/h4-6,9H,1-3H3

InChI Key

CJYJSYHSFIMPEF-UHFFFAOYSA-N

Formula

C11H13BrO2

SMILES

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

Molecular Weight¹

257.13

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	23.64	kJ/mol	Joback Calculated Property
log10WS	-3.60		Relay (1.0) Calculated Property
logPoct/wat	2.992		Crippen Calculated Property
McVol	167.030	ml/mol	McGowan Calculated Property
Inp	[1551.00; 1551.00]
Inp	1551.00		NIST
Inp	1551.00		NIST
Tboil	547.96	K	Relay (1.0) Calculated Property
Tfus	339.57	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, 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	[216.69; 479.94]	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			1.95000e+01
Coefficient B			8.40260e-01
Coefficient C			-4.51720e-04
Coefficient D			7.19000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	216.69	J/mol×K	273.00	Calculated Property
Cp,gas	263.41	J/mol×K	353.78	Calculated Property
Cp,gas	305.24	J/mol×K	434.56	Calculated Property
Cp,gas	342.39	J/mol×K	515.33	Calculated Property
Cp,gas	375.10	J/mol×K	596.11	Calculated Property
Cp,gas	403.59	J/mol×K	676.89	Calculated Property
Cp,gas	428.10	J/mol×K	757.67	Calculated Property
Cp,gas	448.84	J/mol×K	838.44	Calculated Property
Cp,gas	466.04	J/mol×K	919.22	Calculated Property
Cp,gas	479.94	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0017471; 0.0001829]	Pa×s	[352.32; 586.84]	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			-1.19964e+01
Coefficient B			1.98942e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			352.32
Temperature range, max.			586.84
η	0.0017471	Pa×s	352.32	Calculated Property
η	0.0011842	Pa×s	378.38	Calculated Property
η	0.0008439	Pa×s	404.44	Calculated Property
η	0.0006266	Pa×s	430.49	Calculated Property
η	0.0004813	Pa×s	456.55	Calculated Property
η	0.0003804	Pa×s	482.61	Calculated Property
η	0.0003080	Pa×s	508.67	Calculated Property
η	0.0002546	Pa×s	534.73	Calculated Property
η	0.0002141	Pa×s	560.79	Calculated Property
η	0.0001829	Pa×s	586.84	Calculated Property

Similar Compounds

Find more compounds similar to 2-Bromopropionic 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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