Chemical Properties of 5-Bromovaleric acid, 2-adamantyl ester

InChI

InChI=1S/C15H23BrO2/c16-4-2-1-3-14(17)18-15-12-6-10-5-11(8-12)9-13(15)7-10/h10-13,15H,1-9H2

InChI Key

FVVKQQWMMIYVEM-UHFFFAOYSA-N

Formula

C15H23BrO2

SMILES

O=C(CCCCBr)OC1C2CC3CC(C2)CC1C3

Molecular Weight¹

315.25

• 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	38.71	kJ/mol	Joback Calculated Property
logPoct/wat	3.919		Crippen Calculated Property
McVol	214.570	ml/mol	McGowan Calculated Property
Inp	[2108.00; 2108.00]
Inp	2108.00		NIST
Inp	2108.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, 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	[283.32; 764.68]	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			-1.21116e+02
Coefficient B			1.80230e+00
Coefficient C			-1.27240e-03
Coefficient D			3.55900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	283.32	J/mol×K	273.00	Calculated Property
Cp,gas	373.00	J/mol×K	353.78	Calculated Property
Cp,gas	451.01	J/mol×K	434.56	Calculated Property
Cp,gas	518.47	J/mol×K	515.33	Calculated Property
Cp,gas	576.50	J/mol×K	596.11	Calculated Property
Cp,gas	626.23	J/mol×K	676.89	Calculated Property
Cp,gas	668.79	J/mol×K	757.67	Calculated Property
Cp,gas	705.30	J/mol×K	838.44	Calculated Property
Cp,gas	736.89	J/mol×K	919.22	Calculated Property
Cp,gas	764.68	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0037959; 0.0022928]	Pa×s	[402.76; 626.96]	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			-6.98363e+00
Coefficient B			5.67810e+02
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.			402.76
Temperature range, max.			626.96
η	0.0037959	Pa×s	402.76	Calculated Property
η	0.0034966	Pa×s	427.67	Calculated Property
η	0.0032502	Pa×s	452.58	Calculated Property
η	0.0030443	Pa×s	477.49	Calculated Property
η	0.0028700	Pa×s	502.41	Calculated Property
η	0.0027208	Pa×s	527.32	Calculated Property
η	0.0025918	Pa×s	552.23	Calculated Property
η	0.0024793	Pa×s	577.14	Calculated Property
η	0.0023804	Pa×s	602.05	Calculated Property
η	0.0022928	Pa×s	626.96	Calculated Property

Similar Compounds

Find more compounds similar to 5-Bromovaleric acid, 2-adamantyl 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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