Chemical Properties of Biphenylene (CAS 259-79-0)

InChI

InChI=1S/C12H8/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h1-8H

InChI Key

IFVTZJHWGZSXFD-UHFFFAOYSA-N

Formula

C12H8

SMILES

c1ccc2c(c1)-c1ccccc1-2

Molecular Weight¹

152.19

CAS

259-79-0

Other Names

• 1,1'-Biphenylene
• cyclobutadibenzene
• dibenzocyclobutadiene
• diphenylene

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• EA : Electron affinity (eV).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_subH° : Enthalpy of sublimation 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).
• I_np : Non-polar retention indices.
• 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

Property	Value	Unit	Source
ω	0.4303		Relay (1.0) Calculated Property
PAff	[845.20; 848.20]	kJ/mol
PAff	848.20	kJ/mol	NIST
PAff	845.20	kJ/mol	NIST
BasG	[819.20; 819.20]	kJ/mol
BasG	819.20	kJ/mol	NIST
BasG	819.20	kJ/mol	NIST
ΔcH°solid	[-6219.00; -6198.00]	kJ/mol
ΔcH°solid	-6198.85 ± 0.92	kJ/mol	NIST
ΔcH°solid	-6219.00 ± 3.00	kJ/mol	NIST
ΔcH°solid	-6198.00 ± 10.00	kJ/mol	NIST
EA	0.89 ± 0.10	eV	NIST
ΔfG°	360.48	kJ/mol	Joback Calculated Property
ΔfH°gas	[417.20; 440.00]	kJ/mol
ΔfH°gas	417.20 ± 1.90	kJ/mol	NIST
ΔfH°gas	420.40 ± 1.90	kJ/mol	NIST
ΔfH°gas	440.00	kJ/mol	NIST
ΔfH°solid	[333.40; 353.00]	kJ/mol
ΔfH°solid	333.40 ± 1.80	kJ/mol	NIST
ΔfH°solid	333.40 ± 1.10	kJ/mol	NIST
ΔfH°solid	353.00	kJ/mol	NIST
ΔfusH°	22.60	kJ/mol	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
ΔsubH°	[83.80; 129.00]	kJ/mol
ΔsubH°	83.80 ± 0.60	kJ/mol	NIST
ΔsubH°	87.30 ± 0.30	kJ/mol	NIST
ΔsubH°	87.00 ± 0.80	kJ/mol	NIST
ΔsubH°	87.00	kJ/mol	NIST
ΔsubH°	83.80 ± 0.30	kJ/mol	NIST
ΔsubH°	Outlier 129.00	kJ/mol	NIST
ΔvapH°	67.58	kJ/mol	Relay (1.0) Calculated Property
IE	[7.53; 7.61]	eV
IE	7.58 ± 0.03	eV	NIST
IE	7.56 ± 0.05	eV	NIST
IE	7.61 ± 0.04	eV	NIST
IE	7.53 ± 0.05	eV	NIST
IE	7.56 ± 0.05	eV	NIST
IE	7.61	eV	NIST
IE	7.60 ± 0.02	eV	NIST
log10WS	-4.96		Relay (1.0) Calculated Property
logPoct/wat	3.334		Crippen Calculated Property
McVol	121.560	ml/mol	McGowan Calculated Property
Pc	3673.09	kPa	Joback Calculated Property
Inp	[240.00; 249.20]
Inp	248.90		NIST
Inp	249.10		NIST
Inp	249.20		NIST
Inp	240.00		NIST
Inp	244.96		NIST
Inp	240.00		NIST
Inp	248.90		NIST
Tboil	564.82	K	Relay (1.0) Calculated Property
Tc	816.93	K	Relay (1.0) Calculated Property
Tfus	384.40 ± 0.30	K	NIST
Vc	0.486	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔsubH	[68.60; 82.70]	kJ/mol	[295.00; 383.00]
ΔsubH	68.60 ± 0.80	kJ/mol	295.00	NIST
ΔsubH	82.70	kJ/mol	383.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[139.60; 363.03]	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			-8.80500e+01
Coefficient B			1.07320e+00
Coefficient C			-9.72120e-04
Coefficient D			3.50000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	139.60	J/mol×K	273.00	Calculated Property
Cp,gas	185.45	J/mol×K	353.78	Calculated Property
Cp,gas	223.46	J/mol×K	434.56	Calculated Property
Cp,gas	254.74	J/mol×K	515.33	Calculated Property
Cp,gas	280.39	J/mol×K	596.11	Calculated Property
Cp,gas	301.53	J/mol×K	676.89	Calculated Property
Cp,gas	319.25	J/mol×K	757.67	Calculated Property
Cp,gas	334.67	J/mol×K	838.44	Calculated Property
Cp,gas	348.90	J/mol×K	919.22	Calculated Property
Cp,gas	363.03	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0010558; 0.0007206]	Pa×s	[384.40; 545.89]	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			-8.14483e+00
Coefficient B			4.96420e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			384.40
Temperature range, max.			545.89
η	0.0010558	Pa×s	384.40	Calculated Property
η	0.0009968	Pa×s	402.34	Calculated Property
η	0.0009456	Pa×s	420.29	Calculated Property
η	0.0009010	Pa×s	438.23	Calculated Property
η	0.0008617	Pa×s	456.17	Calculated Property
η	0.0008269	Pa×s	474.12	Calculated Property
η	0.0007960	Pa×s	492.06	Calculated Property
η	0.0007682	Pa×s	510.00	Calculated Property
η	0.0007432	Pa×s	527.95	Calculated Property
η	0.0007206	Pa×s	545.89	Calculated Property

Similar Compounds

Find more compounds similar to Biphenylene.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
• Joback Method
• McGowan Method
• NIST Webbook

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