Chemical Properties of 1,2,4,5-[2.2.2.2]Cyclophane (CAS 54100-59-3)

InChI

InChI=1S/C20H20/c1-2-14-10-18-6-5-16-9-13(1)15-3-4-17(14)12-20(18)8-7-19(16)11-15/h9-12H,1-8H2

InChI Key

VKBBYQHRVDUAIS-UHFFFAOYSA-N

Formula

C20H20

SMILES

c1c2c3cc4c1CCc1cc(c(cc1CC4)CC3)CC2

Molecular Weight¹

260.37

CAS

54100-59-3

Other Names

• [2.2.2.2](1,2,4,5)Cyclophane

• 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_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).
• 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
ΔfG°	502.04	kJ/mol	Joback Calculated Property
ΔfH°gas	233.69	kJ/mol	Joback Calculated Property
ΔfusH°	26.60	kJ/mol	Joback Calculated Property
ΔvapH°	69.13	kJ/mol	Joback Calculated Property
IE	[7.35; 7.67]	eV
IE	7.35	eV	NIST
IE	7.67 ± 0.02	eV	NIST
log10WS	-5.88		Crippen Calculated Property
logPoct/wat	3.768		Crippen Calculated Property
McVol	212.560	ml/mol	McGowan Calculated Property
Pc	2263.26	kPa	Joback Calculated Property
Tboil	770.20	K	Joback Calculated Property
Tc	1024.71	K	Joback Calculated Property
Tfus	513.18	K	Joback Calculated Property
Vc	0.822	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[625.77; 722.18]	J/mol×K	[770.20; 1024.71]
Cp,gas	625.77	J/mol×K	770.20	Joback Calculated Property
Cp,gas	643.53	J/mol×K	812.62	Joback Calculated Property
Cp,gas	660.28	J/mol×K	855.04	Joback Calculated Property
Cp,gas	676.27	J/mol×K	897.45	Joback Calculated Property
Cp,gas	691.75	J/mol×K	939.87	Joback Calculated Property
Cp,gas	706.97	J/mol×K	982.29	Joback Calculated Property
Cp,gas	722.18	J/mol×K	1024.71	Joback Calculated Property
η	[0.0017968; 0.0033005]	Pa×s	[513.18; 770.20]
η	0.0033005	Pa×s	513.18	Joback Calculated Property
η	0.0028682	Pa×s	556.02	Joback Calculated Property
η	0.0025431	Pa×s	598.85	Joback Calculated Property
η	0.0022914	Pa×s	641.69	Joback Calculated Property
η	0.0020916	Pa×s	684.53	Joback Calculated Property
η	0.0019300	Pa×s	727.36	Joback Calculated Property
η	0.0017968	Pa×s	770.20	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1,2,4,5-[2.2.2.2]Cyclophane.

Sources

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

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