Chemical Properties of [2.2.2](1,3,5)Cyclophane (CAS 27165-88-4)

InChI

InChI=1S/C18H18/c1-2-14-9-17-5-3-15-7-13(1)8-16(11-15)4-6-18(10-14)12-17/h7-12H,1-6H2

InChI Key

KGQZPENLTBITEJ-UHFFFAOYSA-N

Formula

C18H18

SMILES

c1c2cc3cc1CCc1cc(cc(c1)CC3)CC2

Molecular Weight¹

234.34

CAS

27165-88-4

Other Names

• Tetracyclo[6.6.2.1^3,13.1^6,10]octadeca-1,3(17),6,8,10(18),13-hexaene

• 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°	423.90	kJ/mol	Joback Calculated Property
ΔfH°gas	198.61	kJ/mol	Joback Calculated Property
ΔfusH°	23.03	kJ/mol	Joback Calculated Property
ΔvapH°	63.31	kJ/mol	Joback Calculated Property
IE	[7.70; 8.20]	eV
IE	8.20 ± 0.05	eV	NIST
IE	7.88	eV	NIST
IE	7.70 ± 0.02	eV	NIST
log10WS	-5.22		Crippen Calculated Property
logPoct/wat	3.669		Crippen Calculated Property
McVol	195.240	ml/mol	McGowan Calculated Property
Pc	2455.60	kPa	Joback Calculated Property
Tboil	707.34	K	Joback Calculated Property
Tc	963.48	K	Joback Calculated Property
Tfus	439.90	K	Joback Calculated Property
Vc	0.744	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[540.83; 633.86]	J/mol×K	[707.34; 963.48]
Cp,gas	540.83	J/mol×K	707.34	Joback Calculated Property
Cp,gas	559.16	J/mol×K	750.03	Joback Calculated Property
Cp,gas	576.10	J/mol×K	792.72	Joback Calculated Property
Cp,gas	591.85	J/mol×K	835.41	Joback Calculated Property
Cp,gas	606.60	J/mol×K	878.10	Joback Calculated Property
Cp,gas	620.54	J/mol×K	920.79	Joback Calculated Property
Cp,gas	633.86	J/mol×K	963.48	Joback Calculated Property
η	[0.0006163; 0.0019344]	Pa×s	[439.90; 707.34]
η	0.0019344	Pa×s	439.90	Joback Calculated Property
η	0.0014644	Pa×s	484.47	Joback Calculated Property
η	0.0011619	Pa×s	529.05	Joback Calculated Property
η	0.0009556	Pa×s	573.62	Joback Calculated Property
η	0.0008084	Pa×s	618.19	Joback Calculated Property
η	0.0006994	Pa×s	662.77	Joback Calculated Property
η	0.0006163	Pa×s	707.34	Joback Calculated Property

Similar Compounds

Find more compounds similar to [2.2.2](1,3,5)Cyclophane.

Sources

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

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