Chemical Properties of [2.2.2](1,2,4)Cyclophane (CAS 58002-98-5)

InChI

InChI=1S/C18H18/c1-2-14-4-6-16-8-7-15-5-3-13(1)11-17(15)9-10-18(16)12-14/h3-6,11-12H,1-2,7-10H2

InChI Key

APDVWYTWRPQAFD-UHFFFAOYSA-N

Formula

C18H18

SMILES

c1cc2c3cc1CCc1ccc(c(c1)CC3)CC2

Molecular Weight¹

234.34

CAS

58002-98-5

• 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	[7.80; 8.00]	eV
IE	7.80	eV	NIST
IE	8.00 ± 0.10	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](1,2,4)Cyclophane.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.