Chemical Properties of [2.2.2](1,2,4)Cyclophane

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

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	202.54	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	23.03	kJ/mol	Joback Calculated Property
ΔvapH°	102.67	kJ/mol	Relay (1.0) Calculated Property
IE	[7.80; 8.00]	eV
IE	7.80	eV	NIST
IE	8.00 ± 0.10	eV	NIST
log10WS	-7.01		Relay (1.0) Calculated Property
logPoct/wat	3.669		Crippen Calculated Property
McVol	195.240	ml/mol	McGowan Calculated Property
Tboil	658.67	K	Relay (1.0) Calculated Property
Tfus	442.18	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[231.60; 644.91]	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			-1.36450e+02
Coefficient B			1.67280e+00
Coefficient C			-1.30084e-03
Coefficient D			4.09400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	231.60	J/mol×K	273.00	Calculated Property
Cp,gas	310.67	J/mol×K	353.78	Calculated Property
Cp,gas	378.42	J/mol×K	434.56	Calculated Property
Cp,gas	436.17	J/mol×K	515.33	Calculated Property
Cp,gas	485.20	J/mol×K	596.11	Calculated Property
Cp,gas	526.80	J/mol×K	676.89	Calculated Property
Cp,gas	562.28	J/mol×K	757.67	Calculated Property
Cp,gas	592.93	J/mol×K	838.44	Calculated Property
Cp,gas	620.04	J/mol×K	919.22	Calculated Property
Cp,gas	644.91	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0019344; 0.0006752]	Pa×s	[439.90; 674.63]	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			-9.27322e+00
Coefficient B			1.33082e+03
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.			439.90
Temperature range, max.			674.63
η	0.0019344	Pa×s	439.90	Calculated Property
η	0.0016331	Pa×s	465.98	Calculated Property
η	0.0014037	Pa×s	492.06	Calculated Property
η	0.0012250	Pa×s	518.14	Calculated Property
η	0.0010832	Pa×s	544.22	Calculated Property
η	0.0009686	Pa×s	570.30	Calculated Property
η	0.0008746	Pa×s	596.39	Calculated Property
η	0.0007965	Pa×s	622.47	Calculated Property
η	0.0007309	Pa×s	648.55	Calculated Property
η	0.0006752	Pa×s	674.63	Calculated Property

Similar Compounds

Find more compounds similar to [2.2.2](1,2,4)Cyclophane.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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