Chemical Properties of Acenaphthylene, 5-bromo-1,2-dihydro-

InChI

InChI=1S/C12H9Br/c13-11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2

InChI Key

QALKJGMGKYKMKE-UHFFFAOYSA-N

Formula

C12H9Br

SMILES

Brc1ccc2c3c(cccc13)CC2

Molecular Weight¹

233.11

Other Names

• 5-Bromoacenaphthene
• Acenaphthene, 5-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_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_sub : Sublimation pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	172.07	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.18	kJ/mol	Joback Calculated Property
ΔvapH°	74.74	kJ/mol	Relay (1.0) Calculated Property
IE	7.77	eV	Relay (1.0) Calculated Property
log10WS	-5.73		Relay (1.0) Calculated Property
logPoct/wat	3.701		Crippen Calculated Property
McVol	143.360	ml/mol	McGowan Calculated Property
Tboil	[608.20; 608.50]	K
Tboil	608.20	K	NIST
Tboil	608.50 ± 0.50	K	NIST
Tc	862.04	K	Relay (1.0) Calculated Property
Tfus	325.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Pressure, Critical Volume, 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	87.40 ± 2.60	kJ/mol	308.00	NIST
Psub	[3.92e-05; 7.25e-04]	kPa	[295.50; 321.40]
Psub	3.92e-05	kPa	295.50	The effect of halogen hetero-atoms on the vapor pressures and thermodynamics of polycyclic aromatic compounds measured via the Knudsen effusion technique
Psub	5.63e-05	kPa	298.50	The effect of halogen hetero-atoms on the vapor pressures and thermodynamics of polycyclic aromatic compounds measured via the Knudsen effusion technique
Psub	1.07e-04	kPa	303.60	The effect of halogen hetero-atoms on the vapor pressures and thermodynamics of polycyclic aromatic compounds measured via the Knudsen effusion technique
Psub	1.44e-04	kPa	305.70	The effect of halogen hetero-atoms on the vapor pressures and thermodynamics of polycyclic aromatic compounds measured via the Knudsen effusion technique
Psub	1.84e-04	kPa	308.00	The effect of halogen hetero-atoms on the vapor pressures and thermodynamics of polycyclic aromatic compounds measured via the Knudsen effusion technique
Psub	2.77e-04	kPa	311.90	The effect of halogen hetero-atoms on the vapor pressures and thermodynamics of polycyclic aromatic compounds measured via the Knudsen effusion technique
Psub	3.44e-04	kPa	314.40	The effect of halogen hetero-atoms on the vapor pressures and thermodynamics of polycyclic aromatic compounds measured via the Knudsen effusion technique
Psub	4.35e-04	kPa	316.60	The effect of halogen hetero-atoms on the vapor pressures and thermodynamics of polycyclic aromatic compounds measured via the Knudsen effusion technique
Psub	5.60e-04	kPa	318.90	The effect of halogen hetero-atoms on the vapor pressures and thermodynamics of polycyclic aromatic compounds measured via the Knudsen effusion technique
Psub	5.53e-04	kPa	319.20	The effect of halogen hetero-atoms on the vapor pressures and thermodynamics of polycyclic aromatic compounds measured via the Knudsen effusion technique
Psub	7.25e-04	kPa	321.20	The effect of halogen hetero-atoms on the vapor pressures and thermodynamics of polycyclic aromatic compounds measured via the Knudsen effusion technique
Psub	6.79e-04	kPa	321.40	The effect of halogen hetero-atoms on the vapor pressures and thermodynamics of polycyclic aromatic compounds measured via the Knudsen effusion technique

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[162.62; 400.36]	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			-7.33400e+01
Coefficient B			1.10790e+00
Coefficient C			-9.89200e-04
Coefficient D			3.55000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	162.62	J/mol×K	273.00	Calculated Property
Cp,gas	210.52	J/mol×K	353.78	Calculated Property
Cp,gas	250.44	J/mol×K	434.56	Calculated Property
Cp,gas	283.48	J/mol×K	515.33	Calculated Property
Cp,gas	310.78	J/mol×K	596.11	Calculated Property
Cp,gas	333.45	J/mol×K	676.89	Calculated Property
Cp,gas	352.63	J/mol×K	757.67	Calculated Property
Cp,gas	369.42	J/mol×K	838.44	Calculated Property
Cp,gas	384.96	J/mol×K	919.22	Calculated Property
Cp,gas	400.36	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0030426; 0.0009397]	Pa×s	[325.15; 605.09]	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			-8.33450e+00
Coefficient B			8.25700e+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.			325.15
Temperature range, max.			605.09
η	0.0030426	Pa×s	325.15	Calculated Property
η	0.0024375	Pa×s	356.25	Calculated Property
η	0.0020236	Pa×s	387.36	Calculated Property
η	0.0017271	Pa×s	418.46	Calculated Property
η	0.0015067	Pa×s	449.57	Calculated Property
η	0.0013379	Pa×s	480.67	Calculated Property
η	0.0012052	Pa×s	511.77	Calculated Property
η	0.0010988	Pa×s	542.88	Calculated Property
η	0.0010119	Pa×s	573.98	Calculated Property
η	0.0009397	Pa×s	605.09	Calculated Property

Similar Compounds

Find more compounds similar to Acenaphthylene, 5-bromo-1,2-dihydro-.

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
• 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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