Chemical Properties of 6-Bromohexanoic acid, 2,3-dimethylphenyl ester

InChI

InChI=1S/C14H19BrO2/c1-11-7-6-8-13(12(11)2)17-14(16)9-4-3-5-10-15/h6-8H,3-5,9-10H2,1-2H3

InChI Key

LBVRMQLIVZFDEF-UHFFFAOYSA-N

Formula

C14H19BrO2

SMILES

Cc1cccc(OC(=O)CCCCCBr)c1C

Molecular Weight¹

299.20

• 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).
• 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°	34.93	kJ/mol	Joback Calculated Property
logPoct/wat	4.164		Crippen Calculated Property
McVol	209.300	ml/mol	McGowan Calculated Property
Inp	[2125.00; 2125.00]
Inp	2125.00		NIST
Inp	2125.00		NIST
Tboil	600.72	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, 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	[280.64; 634.18]	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			1.84550e+01
Coefficient B			1.11934e+00
Coefficient C			-6.11720e-04
Coefficient D			1.08100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	280.64	J/mol×K	273.00	Calculated Property
Cp,gas	342.68	J/mol×K	353.78	Calculated Property
Cp,gas	398.22	J/mol×K	434.56	Calculated Property
Cp,gas	447.63	J/mol×K	515.33	Calculated Property
Cp,gas	491.23	J/mol×K	596.11	Calculated Property
Cp,gas	529.37	J/mol×K	676.89	Calculated Property
Cp,gas	562.40	J/mol×K	757.67	Calculated Property
Cp,gas	590.64	J/mol×K	838.44	Calculated Property
Cp,gas	614.46	J/mol×K	919.22	Calculated Property
Cp,gas	634.17	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0011845; 0.0001618]	Pa×s	[401.13; 624.31]	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			-1.23079e+01
Coefficient B			2.23408e+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.			401.13
Temperature range, max.			624.31
η	0.0011845	Pa×s	401.13	Calculated Property
η	0.0008565	Pa×s	425.93	Calculated Property
η	0.0006418	Pa×s	450.73	Calculated Property
η	0.0004956	Pa×s	475.52	Calculated Property
η	0.0003927	Pa×s	500.32	Calculated Property
η	0.0003180	Pa×s	525.12	Calculated Property
η	0.0002625	Pa×s	549.92	Calculated Property
η	0.0002203	Pa×s	574.72	Calculated Property
η	0.0001876	Pa×s	599.52	Calculated Property
η	0.0001618	Pa×s	624.31	Calculated Property

Similar Compounds

Find more compounds similar to 6-Bromohexanoic acid, 2,3-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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