Chemical Properties of 1-bromomethyladamantane

InChI

InChI=1S/C11H17Br/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2

InChI Key

RLRBYCAVZBQANU-UHFFFAOYSA-N

Formula

C11H17Br

SMILES

BrCC12CC3CC(CC(C3)C1)C2

Molecular Weight¹

229.16

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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.
• I : Polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	16.61	kJ/mol	Joback Calculated Property
ΔvapH°	61.28	kJ/mol	Relay (1.0) Calculated Property
IE	9.31	eV	Relay (1.0) Calculated Property
logPoct/wat	3.598		Crippen Calculated Property
McVol	150.770	ml/mol	McGowan Calculated Property
Inp	[1488.00; 1543.00]
Inp	1494.00		NIST
Inp	1494.00		NIST
Inp	1488.00		NIST
Inp	1508.00		NIST
Inp	1526.00		NIST
Inp	1543.00		NIST
Inp	1494.00		NIST
Inp	1543.00		NIST
I	[1916.00; 1971.00]
I	1925.00		NIST
I	1925.00		NIST
I	1916.00		NIST
I	1941.00		NIST
I	Outlier 1971.00		NIST
I	1925.00		NIST
Tfus	472.46	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation 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	[175.94; 550.88]	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			-1.98819e+02
Coefficient B			1.79550e+00
Coefficient C			-1.73740e-03
Coefficient D			6.91600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	175.94	J/mol×K	273.00	Calculated Property
Cp,gas	249.56	J/mol×K	353.78	Calculated Property
Cp,gas	310.09	J/mol×K	434.56	Calculated Property
Cp,gas	359.71	J/mol×K	515.33	Calculated Property
Cp,gas	400.62	J/mol×K	596.11	Calculated Property
Cp,gas	434.99	J/mol×K	676.89	Calculated Property
Cp,gas	465.01	J/mol×K	757.67	Calculated Property
Cp,gas	492.88	J/mol×K	838.44	Calculated Property
Cp,gas	520.77	J/mol×K	919.22	Calculated Property
Cp,gas	550.88	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1-bromomethyladamantane.

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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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