Chemical Properties of 1-Bromo-3,5-dimethyladamantane

InChI

InChI=1S/C12H19Br/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8H2,1-2H3

InChI Key

QUCXLVDIVQWYJR-UHFFFAOYSA-N

Formula

C12H19Br

SMILES

CC12CC3CC(C)(C1)CC(Br)(C3)C2

Molecular Weight¹

243.19

Other Names

• 3,5-dimethyl-1-bromoadamantane
• 1-bromo-3,5-dimethyltricyclo[3.3.1.13,7]decane

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-183.23	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	6.60	kJ/mol	Joback Calculated Property
ΔvapH°	56.51	kJ/mol	Relay (1.0) Calculated Property
IE	9.34	eV	Relay (1.0) Calculated Property
logPoct/wat	4.130		Crippen Calculated Property
McVol	164.860	ml/mol	McGowan Calculated Property
Pc	3142.03	kPa	Joback Calculated Property
Inp	[1401.00; 1448.00]
Inp	1401.00		NIST
Inp	1417.00		NIST
Inp	1432.00		NIST
Inp	1448.00		NIST
Ip	[1762.00; 1815.00]
Ip	1762.00		NIST
Ip	1788.00		NIST
Ip	1815.00		NIST
Ip	1762.00		NIST
Tboil	525.80	K	Relay (1.0) Calculated Property
Tc	764.70	K	Relay (1.0) Calculated Property
Tfus	278.81	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, 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	[189.30; 617.13]	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			-2.99710e+02
Coefficient B			2.47434e+00
Coefficient C			-2.85700e-03
Coefficient D			1.29950e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	189.30	J/mol×K	273.00	Calculated Property
Cp,gas	275.62	J/mol×K	353.78	Calculated Property
Cp,gas	342.65	J/mol×K	434.56	Calculated Property
Cp,gas	394.52	J/mol×K	515.33	Calculated Property
Cp,gas	435.31	J/mol×K	596.11	Calculated Property
Cp,gas	469.15	J/mol×K	676.89	Calculated Property
Cp,gas	500.14	J/mol×K	757.67	Calculated Property
Cp,gas	532.39	J/mol×K	838.44	Calculated Property
Cp,gas	570.02	J/mol×K	919.22	Calculated Property
Cp,gas	617.13	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1-Bromo-3,5-dimethyladamantane.

Sources

• Cheméo Relay (1.0)
• 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.
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