Chemical Properties of 9-Bromo triptycene

InChI

InChI=1S/C20H13Br/c21-20-16-10-4-1-7-13(16)19(14-8-2-5-11-17(14)20)15-9-3-6-12-18(15)20/h1-12,19H

InChI Key

HSROKCVTEYMWHO-UHFFFAOYSA-N

Formula

C20H13Br

SMILES

BrC12c3ccccc3C(c3ccccc31)c1ccccc12

Molecular Weight¹

333.23

Other Names

• 9,10[1',2']-Benzenoanthracene, 9-bromo-9,10-dihydro-

• 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).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	357.36	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.17	kJ/mol	Joback Calculated Property
IE	[7.90; 8.04]	eV
IE	7.90	eV	NIST
IE	8.04	eV	NIST
logPoct/wat	5.180		Crippen Calculated Property
McVol	217.160	ml/mol	McGowan Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, 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	[248.38; 655.21]	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			-1.95910e+02
Coefficient B			2.15890e+00
Coefficient C			-2.18668e-03
Coefficient D			8.78900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	248.38	J/mol×K	273.00	Calculated Property
Cp,gas	333.10	J/mol×K	353.78	Calculated Property
Cp,gas	401.45	J/mol×K	434.56	Calculated Property
Cp,gas	456.21	J/mol×K	515.33	Calculated Property
Cp,gas	500.18	J/mol×K	596.11	Calculated Property
Cp,gas	536.11	J/mol×K	676.89	Calculated Property
Cp,gas	566.81	J/mol×K	757.67	Calculated Property
Cp,gas	595.03	J/mol×K	838.44	Calculated Property
Cp,gas	623.58	J/mol×K	919.22	Calculated Property
Cp,gas	655.21	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 9-Bromo triptycene.

Sources

• 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
• 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.