Chemical Properties of 1-Bromoadamantane (CAS 768-90-1)

InChI

InChI=1S/C10H15Br/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2

InChI Key

VQHPRVYDKRESCL-UHFFFAOYSA-N

Formula

C10H15Br

SMILES

BrC12CC3CC(CC(C3)C1)C2

Molecular Weight¹

215.13

CAS

768-90-1

Other Names

• 1-adamantyl bromide
• 1-bromotricyclo[3.3.1.1(3,7)]decane
• 1-bromotricyclo[3.3.1.13,7]decane
• Tricyclo[3.3.1.1(3,7)-]decane, 1-bromo-
• adamantane, 1-bromo-
• adamantyl bromide
• tricyclo[3.3.1.1(3,7)]decane, 1-bromo-

• 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_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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.
• I_p : Polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×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	-86.90	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	[0.00; 4.80]	kJ/mol
ΔfusH°	1.26	kJ/mol	Relationship between the two-component system 1-Br-adamantane + 1-Cl-adamantane and the high-pressure properties of the pure components
ΔfusH°	0.00	kJ/mol	Thermodynamic properties of 1-bromoadamantane in the condensed state and molecular disorder in its crystals
ΔfusH°	4.80	kJ/mol	Six-membered ring aliphatic compounds: A search for regularities in phase transitions
ΔvapH°	52.21	kJ/mol	Relay (1.0) Calculated Property
IE	[9.20; 9.63]	eV
IE	9.40	eV	NIST
IE	9.30 ± 0.06	eV	NIST
IE	9.20	eV	NIST
IE	9.63 ± 0.01	eV	NIST
log10WS	-5.64		Relay (1.0) Calculated Property
logPoct/wat	3.350		Crippen Calculated Property
McVol	136.680	ml/mol	McGowan Calculated Property
Inp	[1382.00; 1436.00]
Inp	1389.00		NIST
Inp	1389.00		NIST
Inp	1382.00		NIST
Inp	1403.00		NIST
Inp	1419.00		NIST
Inp	Outlier 1436.00		NIST
Inp	1386.00		NIST
Inp	1386.00		NIST
Inp	1382.00		NIST
Inp	1382.00		NIST
Inp	1389.00		NIST
Inp	Outlier 1436.00		NIST
Inp	1382.00		NIST
Inp	1386.00		NIST
Ip	[1809.00; 1837.00]
Ip	1817.00		NIST
Ip	1817.00		NIST
Ip	1809.00		NIST
Ip	1837.00		NIST
Tfus	[392.15; 396.50]	K
Tfus	392.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	396.50 ± 0.20	K	NIST

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[0.88; 6.93]	kJ/mol	[279.00; 396.50]
ΔfusH	0.88	kJ/mol	279.00	NIST
ΔfusH	6.93	kJ/mol	310.50	NIST
ΔfusH	3.97	kJ/mol	360.00	NIST
ΔfusH	3.83	kJ/mol	396.50	NIST
ΔfusH	3.83	kJ/mol	396.50	NIST
ΔvapH	71.77	kJ/mol	303.00	The thermodynamic properties of 1-bromoadamantane in the gaseous state
ΔfusS	[3.15; 22.32]	J/mol×K	[279.00; 396.50]
ΔfusS	3.15	J/mol×K	279.00	NIST
ΔfusS	22.32	J/mol×K	310.50	NIST
ΔfusS	9.66	J/mol×K	396.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[154.72; 499.29]	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			-1.97910e+02
Coefficient B			1.70050e+00
Coefficient C			-1.68300e-03
Coefficient D			6.79700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	154.72	J/mol×K	273.00	Calculated Property
Cp,gas	223.14	J/mol×K	353.78	Calculated Property
Cp,gas	279.01	J/mol×K	434.56	Calculated Property
Cp,gas	324.48	J/mol×K	515.33	Calculated Property
Cp,gas	361.70	J/mol×K	596.11	Calculated Property
Cp,gas	392.82	J/mol×K	676.89	Calculated Property
Cp,gas	419.99	J/mol×K	757.67	Calculated Property
Cp,gas	445.36	J/mol×K	838.44	Calculated Property
Cp,gas	471.08	J/mol×K	919.22	Calculated Property
Cp,gas	499.29	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1-Bromoadamantane.

Mixtures

• N,N-Dimethylacetamide + 1-Bromoadamantane + Water
• Formamide, N,N-dimethyl- + 1-Bromoadamantane + Water
• Acetone + 1-Bromoadamantane + Water

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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
• Relationship between the two-component system 1-Br-adamantane + 1-Cl-adamantane and the high-pressure properties of the pure components
• Thermodynamic properties of 1-bromoadamantane in the condensed state and molecular disorder in its crystals
• Determination of solvation and specific interaction enthalpies of adamantane derivatives in aprotic solvents
• The thermodynamic properties of 1-bromoadamantane in the gaseous state
• Thermochemistry of 1-bromoadamantane in binary mixtures of water aprotic solvent
• Solution enthalpies of 1-bromoadamantane in monoalcohols at 298.15K
• Six-membered ring aliphatic compounds: A search for regularities in phase transitions
• Joback Method
• McGowan Method
• NIST Webbook

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