Chemical Properties of 6-Bromohexanoic acid, 2-naphthyl ester

InChI

InChI=1S/C16H17BrO2/c17-11-5-1-2-8-16(18)19-15-10-9-13-6-3-4-7-14(13)12-15/h3-4,6-7,9-10,12H,1-2,5,8,11H2

InChI Key

XQCOAGSPTVBHIO-UHFFFAOYSA-N

Formula

C16H17BrO2

SMILES

O=C(CCCCCBr)Oc1ccc2ccccc2c1

Molecular Weight¹

321.21

• 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).
• 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°	37.52	kJ/mol	Joback Calculated Property
IE	8.08	eV	Relay (1.0) Calculated Property
logPoct/wat	4.700		Crippen Calculated Property
McVol	218.020	ml/mol	McGowan Calculated Property
Inp	[2418.00; 2418.00]
Inp	2418.00		NIST
Inp	2418.00		NIST
Tboil	660.75	K	Relay (1.0) Calculated Property
Tfus	337.27	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, 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	[279.52; 649.62]	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			-2.91050e+01
Coefficient B			1.36510e+00
Coefficient C			-9.24280e-04
Coefficient D			2.37900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	279.52	J/mol×K	273.00	Calculated Property
Cp,gas	348.69	J/mol×K	353.78	Calculated Property
Cp,gas	409.09	J/mol×K	434.56	Calculated Property
Cp,gas	461.48	J/mol×K	515.33	Calculated Property
Cp,gas	506.60	J/mol×K	596.11	Calculated Property
Cp,gas	545.21	J/mol×K	676.89	Calculated Property
Cp,gas	578.07	J/mol×K	757.67	Calculated Property
Cp,gas	605.92	J/mol×K	838.44	Calculated Property
Cp,gas	629.52	J/mol×K	919.22	Calculated Property
Cp,gas	649.61	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0012259; 0.0002263]	Pa×s	[443.85; 677.24]	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			-1.16069e+01
Coefficient B			2.17610e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			443.85
Temperature range, max.			677.24
η	0.0012259	Pa×s	443.85	Calculated Property
η	0.0009352	Pa×s	469.78	Calculated Property
η	0.0007340	Pa×s	495.71	Calculated Property
η	0.0005901	Pa×s	521.65	Calculated Property
η	0.0004843	Pa×s	547.58	Calculated Property
η	0.0004046	Pa×s	573.51	Calculated Property
η	0.0003434	Pa×s	599.44	Calculated Property
η	0.0002954	Pa×s	625.37	Calculated Property
η	0.0002572	Pa×s	651.31	Calculated Property
η	0.0002263	Pa×s	677.24	Calculated Property

Similar Compounds

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