Chemical Properties of [2.2.2.2.2.2](1,2,3,4,5,6)Cyclophane

InChI

InChI=1S/C24H24/c1-2-14-17-5-3-15-13(1)16-4-6-18(14)22-10-8-20(16)23-11-12-24(22)21(17)9-7-19(15)23/h1-12H2

InChI Key

BVTYOCKAKQQPEE-UHFFFAOYSA-N

Formula

C24H24

SMILES

C1Cc2c3c4c5c6c2CCc2c1c(c(c(c2CC6)CC5)CC4)CC3

Molecular Weight¹

312.46

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	33.73	kJ/mol	Joback Calculated Property
IE	[7.30; 7.55]	eV
IE	7.30	eV	NIST
IE	7.55 ± 0.02	eV	NIST
logPoct/wat	3.965		Crippen Calculated Property
McVol	247.200	ml/mol	McGowan Calculated Property
Tfus	686.66	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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	[311.74; 850.11]	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			-2.09290e+02
Coefficient B			2.44680e+00
Coefficient C			-2.19100e-03
Coefficient D			8.03600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	311.74	J/mol×K	273.00	Calculated Property
Cp,gas	417.69	J/mol×K	353.78	Calculated Property
Cp,gas	506.18	J/mol×K	434.56	Calculated Property
Cp,gas	579.74	J/mol×K	515.33	Calculated Property
Cp,gas	640.93	J/mol×K	596.11	Calculated Property
Cp,gas	692.28	J/mol×K	676.89	Calculated Property
Cp,gas	736.33	J/mol×K	757.67	Calculated Property
Cp,gas	775.62	J/mol×K	838.44	Calculated Property
Cp,gas	812.70	J/mol×K	919.22	Calculated Property
Cp,gas	850.11	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0208212; 0.0200241]	Pa×s	[659.74; 803.84]	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			-4.08954e+00
Coefficient B			1.43660e+02
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.			659.74
Temperature range, max.			803.84
η	0.0208212	Pa×s	659.74	Calculated Property
η	0.0207140	Pa×s	675.75	Calculated Property
η	0.0206124	Pa×s	691.76	Calculated Property
η	0.0205158	Pa×s	707.77	Calculated Property
η	0.0204239	Pa×s	723.78	Calculated Property
η	0.0203363	Pa×s	739.79	Calculated Property
η	0.0202528	Pa×s	755.80	Calculated Property
η	0.0201731	Pa×s	771.81	Calculated Property
η	0.0200970	Pa×s	787.83	Calculated Property
η	0.0200241	Pa×s	803.84	Calculated Property

Similar Compounds

Find more compounds similar to [2.2.2.2.2.2](1,2,3,4,5,6)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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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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