Chemical Properties of Adamantane-1-carboxamide, N-(4-bromophenyl)- (CAS 121768-29-4)

InChI

InChI=1S/C17H20BrNO/c18-14-1-3-15(4-2-14)19-16(20)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H,19,20)

InChI Key

QBJMRSCAECWAKC-UHFFFAOYSA-N

Formula

C17H20BrNO

SMILES

O=C(Nc1ccc(Br)cc1)C12CC3CC(CC(C3)C1)C2

Molecular Weight¹

334.25

CAS

121768-29-4

Other Names

• 1-Adamantanecarboxamide, N-(4-bromophenyl)-

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, 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 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	[265.62; 764.77]	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			-2.17730e+02
Coefficient B			2.27530e+00
Coefficient C			-2.05786e-03
Coefficient D			7.65060e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	265.62	J/mol×K	273.00	Calculated Property
Cp,gas	363.54	J/mol×K	353.78	Calculated Property
Cp,gas	445.19	J/mol×K	434.56	Calculated Property
Cp,gas	513.01	J/mol×K	515.33	Calculated Property
Cp,gas	569.40	J/mol×K	596.11	Calculated Property
Cp,gas	616.80	J/mol×K	676.89	Calculated Property
Cp,gas	657.62	J/mol×K	757.67	Calculated Property
Cp,gas	694.27	J/mol×K	838.44	Calculated Property
Cp,gas	729.18	J/mol×K	919.22	Calculated Property
Cp,gas	764.77	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Adamantane-1-carboxamide, N-(4-bromophenyl)-.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.