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-

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3754		Relay (1.0) Calculated Property
ΔfG°	204.59	kJ/mol	Joback Calculated Property
ΔfH°gas	-86.90	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	[0.00; 1.26]	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
ΔvapH°	51.20	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
Pc	3534.66	kPa	Joback 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	1386.00		NIST
Inp	1382.00		NIST
I	[1809.00; 1837.00]
I	1817.00		NIST
I	1817.00		NIST
I	1809.00		NIST
I	1837.00		NIST
Tboil	506.34	K	Relay (1.0) Calculated Property
Tc	754.67	K	Relay (1.0) Calculated Property
Tfus	396.50 ± 0.20	K	NIST
Vc	0.505	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[324.02; 419.23]	J/mol×K	[514.42; 755.29]
Cp,gas	324.02	J/mol×K	514.42	Joback Calculated Property
Cp,gas	343.46	J/mol×K	554.57	Joback Calculated Property
Cp,gas	361.12	J/mol×K	594.71	Joback Calculated Property
Cp,gas	377.26	J/mol×K	634.86	Joback Calculated Property
Cp,gas	392.15	J/mol×K	675.00	Joback Calculated Property
Cp,gas	406.05	J/mol×K	715.15	Joback Calculated Property
Cp,gas	419.23	J/mol×K	755.29	Joback Calculated Property
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

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

• Cheméo Relay (1.0)
• 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
• The thermodynamic properties of 1-bromoadamantane in the gaseous state
• Thermochemistry of 1-bromoadamantane in binary mixtures of water aprotic solvent
• Joback Method
• McGowan Method
• NIST Webbook

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