Chemical Properties of Tricyclo[3.3.1.13,7]decane, 2-bromo-

InChI

InChI=1S/C10H15Br/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2

InChI Key

RCXJARRRXOPXBC-UHFFFAOYSA-N

Formula

C10H15Br

SMILES

BrC1C2CC3CC(C2)CC1C3

Molecular Weight¹

215.13

Other Names

• 2-Adamantyl bromide
• 2-bromo-tricyclo[3.3.1.1(3,7)]decane
• 2-bromoadamantane
• 2-bromotricyclo[3.3.1.13,7]decane
• Adamantane, 2-bromo-

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• I_np : Non-polar retention indices.
• I_p : 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
ΔfH°gas	-112.46	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	4.20	kJ/mol	Six-membered ring aliphatic compounds: A search for regularities in phase transitions
ΔvapH°	57.88	kJ/mol	Relay (1.0) Calculated Property
IE	9.31 ± 0.05	eV	NIST
logPoct/wat	3.206		Crippen Calculated Property
McVol	136.680	ml/mol	McGowan Calculated Property
Inp	[1426.00; 1482.00]
Inp	1433.00		NIST
Inp	1433.00		NIST
Inp	1426.00		NIST
Inp	1447.00		NIST
Inp	1464.00		NIST
Inp	1482.00		NIST
Inp	1426.00		NIST
Inp	1426.00		NIST
Inp	1426.00		NIST
Inp	1433.00		NIST
Inp	1482.00		NIST
Ip	[1861.00; 1891.00]
Ip	1869.00		NIST
Ip	1869.00		NIST
Ip	1861.00		NIST
Ip	1891.00		NIST
Ip	1869.00		NIST
Tfus	412.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, 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	[160.92; 498.62]	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			-1.41980e+02
Coefficient B			1.38210e+00
Coefficient C			-1.09500e-03
Coefficient D			3.53500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	160.92	J/mol×K	273.00	Calculated Property
Cp,gas	225.58	J/mol×K	353.78	Calculated Property
Cp,gas	280.85	J/mol×K	434.56	Calculated Property
Cp,gas	327.84	J/mol×K	515.33	Calculated Property
Cp,gas	367.68	J/mol×K	596.11	Calculated Property
Cp,gas	401.48	J/mol×K	676.89	Calculated Property
Cp,gas	430.35	J/mol×K	757.67	Calculated Property
Cp,gas	455.42	J/mol×K	838.44	Calculated Property
Cp,gas	477.80	J/mol×K	919.22	Calculated Property
Cp,gas	498.62	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0018109; 0.0020942]	Pa×s	[412.15; 518.22]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-5.60374e+00
Coefficient B			-2.92710e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			412.15
Temperature range, max.			518.22
η	0.0018109	Pa×s	412.15	Calculated Property
η	0.0018470	Pa×s	423.94	Calculated Property
η	0.0018818	Pa×s	435.72	Calculated Property
η	0.0019154	Pa×s	447.51	Calculated Property
η	0.0019478	Pa×s	459.29	Calculated Property
η	0.0019791	Pa×s	471.08	Calculated Property
η	0.0020094	Pa×s	482.87	Calculated Property
η	0.0020386	Pa×s	494.65	Calculated Property
η	0.0020669	Pa×s	506.44	Calculated Property
η	0.0020942	Pa×s	518.22	Calculated Property

Similar Compounds

Find more compounds similar to Tricyclo[3.3.1.13,7]decane, 2-bromo-.

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
• Six-membered ring aliphatic compounds: A search for regularities in phase transitions
• Joback Method
• McGowan Method
• NIST Webbook

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