Chemical Properties of Bicyclo[4.2.0]octa-1,3,5-triene (CAS 694-87-1)

InChI

InChI=1S/C8H8/c1-2-4-8-6-5-7(8)3-1/h1-4H,5-6H2

InChI Key

UMIVXZPTRXBADB-UHFFFAOYSA-N

Formula

C8H8

SMILES

c1ccc2c(c1)CC2

Molecular Weight¹

104.15

CAS

694-87-1

Other Names

• Benzocyclobutene
• Benzocyclobutane
• Benzocyclobutene, 1,2-dihydro-
• Cardene
• 1,2-Dihydrobenzocyclobutene

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase 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).
• 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 : Polar retention indices.
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3285		Relay (1.0) Calculated Property
ΔcH°liquid	-4447.00 ± 0.90	kJ/mol	NIST
ΔfG°	199.82	kJ/mol	Joback Calculated Property
ΔfH°gas	199.40 ± 0.90	kJ/mol	NIST
ΔfH°liquid	155.70 ± 0.90	kJ/mol	NIST
ΔfusH°	9.29	kJ/mol	Joback Calculated Property
ΔvapH°	[43.70; 43.70]	kJ/mol
ΔvapH°	43.70 ± 0.10	kJ/mol	NIST
ΔvapH°	43.70	kJ/mol	NIST
IE	[8.66; 8.74]	eV
IE	8.74 ± 0.05	eV	NIST
IE	8.66 ± 0.03	eV	NIST
IE	8.66	eV	NIST
log10WS	-3.15		Relay (1.0) Calculated Property
logPoct/wat	1.785		Crippen Calculated Property
McVol	88.960	ml/mol	McGowan Calculated Property
Pc	4260.71	kPa	Joback Calculated Property
I	[1258.00; 1272.00]
I	1263.00		NIST
I	1269.00		NIST
I	1258.00		NIST
I	1272.00		NIST
I	1269.00		NIST
I	1263.00		NIST
I	1272.00		NIST
Tboil	442.42	K	Relay (1.0) Calculated Property
Tc	669.94	K	Relay (1.0) Calculated Property
Tfus	269.25	K	Relay (1.0) Calculated Property
Vc	0.340	m3/kmol	Relay (1.0) Calculated Property

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[99.67; 281.79]	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			-7.50500e+01
Coefficient B			8.12400e-01
Coefficient C			-6.97560e-04
Coefficient D			2.42000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	99.67	J/mol×K	273.00	Calculated Property
Cp,gas	135.77	J/mol×K	353.78	Calculated Property
Cp,gas	166.12	J/mol×K	434.56	Calculated Property
Cp,gas	191.48	J/mol×K	515.33	Calculated Property
Cp,gas	212.62	J/mol×K	596.11	Calculated Property
Cp,gas	230.30	J/mol×K	676.89	Calculated Property
Cp,gas	245.29	J/mol×K	757.67	Calculated Property
Cp,gas	258.36	J/mol×K	838.44	Calculated Property
Cp,gas	270.27	J/mol×K	919.22	Calculated Property
Cp,gas	281.79	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0010825; 0.0003777]	Pa×s	[244.56; 449.76]	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			-9.13615e+00
Coefficient B			5.64360e+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.			244.56
Temperature range, max.			449.76
η	0.0010825	Pa×s	244.56	Calculated Property
η	0.0008891	Pa×s	267.36	Calculated Property
η	0.0007532	Pa×s	290.16	Calculated Property
η	0.0006537	Pa×s	312.96	Calculated Property
η	0.0005784	Pa×s	335.76	Calculated Property
η	0.0005197	Pa×s	358.56	Calculated Property
η	0.0004731	Pa×s	381.36	Calculated Property
η	0.0004352	Pa×s	404.16	Calculated Property
η	0.0004039	Pa×s	426.96	Calculated Property
η	0.0003777	Pa×s	449.76	Calculated Property

Similar Compounds

Find more compounds similar to Bicyclo[4.2.0]octa-1,3,5-triene.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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