Chemical Properties of 1-Bromopyrene

InChI

InChI=1S/C16H9Br/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H

InChI Key

HYGLETVERPVXOS-UHFFFAOYSA-N

Formula

C16H9Br

SMILES

Brc1ccc2ccc3cccc4ccc1c2c34

Molecular Weight¹

281.15

Other Names

• pyrene, 1-bromo-

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• EA : Electron affinity (eV).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (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).
• P_sub : Sublimation pressure (kPa).
• 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

Cheméo can also estimate 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
ΔsubH	99.20 ± 4.40	kJ/mol	344.50	NIST
Psub	[1.80e-06; 2.33e-04]	kPa	[320.80; 367.90]
Psub	1.80e-06	kPa	320.80	The effect of halogen hetero-atoms on the vapor pressures and thermodynamics of polycyclic aromatic compounds measured via the Knudsen effusion technique
Psub	1.52e-05	kPa	339.40	The effect of halogen hetero-atoms on the vapor pressures and thermodynamics of polycyclic aromatic compounds measured via the Knudsen effusion technique
Psub	1.37e-05	kPa	339.50	The effect of halogen hetero-atoms on the vapor pressures and thermodynamics of polycyclic aromatic compounds measured via the Knudsen effusion technique
Psub	3.08e-05	kPa	347.10	The effect of halogen hetero-atoms on the vapor pressures and thermodynamics of polycyclic aromatic compounds measured via the Knudsen effusion technique
Psub	2.82e-05	kPa	347.30	The effect of halogen hetero-atoms on the vapor pressures and thermodynamics of polycyclic aromatic compounds measured via the Knudsen effusion technique
Psub	5.08e-05	kPa	351.40	The effect of halogen hetero-atoms on the vapor pressures and thermodynamics of polycyclic aromatic compounds measured via the Knudsen effusion technique
Psub	5.08e-05	kPa	353.80	The effect of halogen hetero-atoms on the vapor pressures and thermodynamics of polycyclic aromatic compounds measured via the Knudsen effusion technique
Psub	4.97e-05	kPa	353.80	The effect of halogen hetero-atoms on the vapor pressures and thermodynamics of polycyclic aromatic compounds measured via the Knudsen effusion technique
Psub	5.94e-05	kPa	355.30	The effect of halogen hetero-atoms on the vapor pressures and thermodynamics of polycyclic aromatic compounds measured via the Knudsen effusion technique
Psub	6.06e-05	kPa	355.40	The effect of halogen hetero-atoms on the vapor pressures and thermodynamics of polycyclic aromatic compounds measured via the Knudsen effusion technique
Psub	7.83e-05	kPa	358.30	The effect of halogen hetero-atoms on the vapor pressures and thermodynamics of polycyclic aromatic compounds measured via the Knudsen effusion technique
Psub	9.01e-05	kPa	358.60	The effect of halogen hetero-atoms on the vapor pressures and thermodynamics of polycyclic aromatic compounds measured via the Knudsen effusion technique
Psub	1.12e-04	kPa	362.30	The effect of halogen hetero-atoms on the vapor pressures and thermodynamics of polycyclic aromatic compounds measured via the Knudsen effusion technique
Psub	1.55e-04	kPa	363.40	The effect of halogen hetero-atoms on the vapor pressures and thermodynamics of polycyclic aromatic compounds measured via the Knudsen effusion technique
Psub	1.28e-04	kPa	363.40	The effect of halogen hetero-atoms on the vapor pressures and thermodynamics of polycyclic aromatic compounds measured via the Knudsen effusion technique
Psub	1.60e-04	kPa	363.40	The effect of halogen hetero-atoms on the vapor pressures and thermodynamics of polycyclic aromatic compounds measured via the Knudsen effusion technique
Psub	1.80e-04	kPa	365.90	The effect of halogen hetero-atoms on the vapor pressures and thermodynamics of polycyclic aromatic compounds measured via the Knudsen effusion technique
Psub	2.33e-04	kPa	367.90	The effect of halogen hetero-atoms on the vapor pressures and thermodynamics of polycyclic aromatic compounds measured via the Knudsen effusion technique

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[202.55; 481.60]	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			-8.63400e+01
Coefficient B			1.36870e+00
Coefficient C			-1.26376e-03
Coefficient D			4.63000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	202.55	J/mol×K	273.00	Calculated Property
Cp,gas	260.21	J/mol×K	353.78	Calculated Property
Cp,gas	307.78	J/mol×K	434.56	Calculated Property
Cp,gas	346.75	J/mol×K	515.33	Calculated Property
Cp,gas	378.56	J/mol×K	596.11	Calculated Property
Cp,gas	404.68	J/mol×K	676.89	Calculated Property
Cp,gas	426.59	J/mol×K	757.67	Calculated Property
Cp,gas	445.73	J/mol×K	838.44	Calculated Property
Cp,gas	463.58	J/mol×K	919.22	Calculated Property
Cp,gas	481.60	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0041826; 0.0015928]	Pa×s	[368.15; 693.38]	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			-7.53510e+00
Coefficient B			7.57760e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			368.15
Temperature range, max.			693.38
η	0.0041826	Pa×s	368.15	Calculated Property
η	0.0034798	Pa×s	404.29	Calculated Property
η	0.0029837	Pa×s	440.42	Calculated Property
η	0.0026188	Pa×s	476.56	Calculated Property
η	0.0023412	Pa×s	512.69	Calculated Property
η	0.0021241	Pa×s	548.83	Calculated Property
η	0.0019504	Pa×s	584.97	Calculated Property
η	0.0018088	Pa×s	621.10	Calculated Property
η	0.0016915	Pa×s	657.24	Calculated Property
η	0.0015928	Pa×s	693.38	Calculated Property

Similar Compounds

Find more compounds similar to 1-Bromopyrene.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• The effect of halogen hetero-atoms on the vapor pressures and thermodynamics of polycyclic aromatic compounds measured via the Knudsen effusion technique
• Joback Method
• McGowan Method
• NIST Webbook

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