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

• 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
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	-2.13		Crippen 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
Tboil	421.24	K	Joback Calculated Property
Tc	642.21	K	Joback Calculated Property
Tfus	244.56	K	Joback Calculated Property
Vc	0.342	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[161.48; 223.08]	J/mol×K	[421.24; 642.21]
Cp,gas	161.48	J/mol×K	421.24	Joback Calculated Property
Cp,gas	173.98	J/mol×K	458.07	Joback Calculated Property
Cp,gas	185.49	J/mol×K	494.90	Joback Calculated Property
Cp,gas	196.08	J/mol×K	531.72	Joback Calculated Property
Cp,gas	205.83	J/mol×K	568.55	Joback Calculated Property
Cp,gas	214.81	J/mol×K	605.38	Joback Calculated Property
Cp,gas	223.08	J/mol×K	642.21	Joback Calculated Property
η	[0.0004112; 0.0010825]	Pa×s	[244.56; 421.24]
η	0.0010825	Pa×s	244.56	Joback Calculated Property
η	0.0008447	Pa×s	274.01	Joback Calculated Property
η	0.0006917	Pa×s	303.45	Joback Calculated Property
η	0.0005868	Pa×s	332.90	Joback Calculated Property
η	0.0005113	Pa×s	362.35	Joback Calculated Property
η	0.0004548	Pa×s	391.79	Joback Calculated Property
η	0.0004112	Pa×s	421.24	Joback Calculated Property

Pressure Dependent Properties

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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