Chemical Properties of 1,3-dibromoadamantane

InChI

InChI=1S/C10H14Br2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9/h7-8H,1-6H2

InChI Key

HLWZKLMEOVIWRK-UHFFFAOYSA-N

Formula

C10H14Br2

SMILES

BrC12CC3CC(C1)CC(Br)(C3)C2

Molecular Weight¹

294.03

• 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 : 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	-78.82	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.01	kJ/mol	Joback Calculated Property
ΔvapH°	58.91	kJ/mol	Relay (1.0) Calculated Property
IE	9.41	eV	Relay (1.0) Calculated Property
logPoct/wat	3.868		Crippen Calculated Property
McVol	154.180	ml/mol	McGowan Calculated Property
Pc	4067.32	kPa	Joback Calculated Property
Inp	[1590.00; 1590.00]
Inp	1590.00		NIST
Inp	1590.00		NIST
I	[2264.00; 2264.00]
I	2264.00		NIST
I	2264.00		NIST
I	2264.00		NIST
Tboil	543.72	K	Relay (1.0) Calculated Property
Tc	787.93	K	Relay (1.0) Calculated Property
Tfus	336.57	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	[164.78; 515.69]	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			-2.39710e+02
Coefficient B			2.03060e+00
Coefficient C			-2.28700e-03
Coefficient D			1.01180e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	164.78	J/mol×K	273.00	Calculated Property
Cp,gas	237.23	J/mol×K	353.78	Calculated Property
Cp,gas	293.85	J/mol×K	434.56	Calculated Property
Cp,gas	337.84	J/mol×K	515.33	Calculated Property
Cp,gas	372.40	J/mol×K	596.11	Calculated Property
Cp,gas	400.72	J/mol×K	676.89	Calculated Property
Cp,gas	426.01	J/mol×K	757.67	Calculated Property
Cp,gas	451.47	J/mol×K	838.44	Calculated Property
Cp,gas	480.30	J/mol×K	919.22	Calculated Property
Cp,gas	515.69	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-dibromoadamantane.

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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