Chemical Properties of (2.2)Metacyclophane (CAS 2319-97-3)

InChI

InChI=1S/C16H16/c1-3-13-7-9-15-5-2-6-16(12-15)10-8-14(4-1)11-13/h1-6,11-12H,7-10H2

InChI Key

COTONUHLIMVDNV-UHFFFAOYSA-N

Formula

C16H16

SMILES

c1cc2cc(c1)CCc1cccc(c1)CC2

Molecular Weight¹

208.30

CAS

2319-97-3

Other Names

• Di-1,3-xylylene
• Di-m-xylylene
• Tricyclo(9.3.1.14,8)hexadeca-1(15),4,6,8(16),11,13-hexaene
• Tricyclo[9.3.1.1^4,8]hexadeca-1(15),4,6,8(16),11,13-hexaene
• Triple-layered-(2.2)metacyclophane

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-8661.30 ± 6.30	kJ/mol	NIST
ΔfH°gas	170.00 ± 7.90	kJ/mol	NIST
ΔfH°solid	78.20 ± 6.30	kJ/mol	NIST
ΔfusH°	19.46	kJ/mol	Joback Calculated Property
ΔsubH°	[91.80; 92.00]	kJ/mol
ΔsubH°	92.00 ± 2.00	kJ/mol	NIST
ΔsubH°	91.80	kJ/mol	NIST
ΔsubH°	92.00 ± 2.00	kJ/mol	NIST
IE	[8.20; 8.24]	eV
IE	8.20	eV	NIST
IE	8.24	eV	NIST
IE	8.24	eV	NIST
logPoct/wat	3.570		Crippen Calculated Property
McVol	177.920	ml/mol	McGowan Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, 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.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[204.89; 576.51]	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			-1.12170e+02
Coefficient B			1.41480e+00
Coefficient C			-1.00412e-03
Coefficient D			2.78000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	204.89	J/mol×K	273.00	Calculated Property
Cp,gas	274.99	J/mol×K	353.78	Calculated Property
Cp,gas	335.84	J/mol×K	434.56	Calculated Property
Cp,gas	388.31	J/mol×K	515.33	Calculated Property
Cp,gas	433.28	J/mol×K	596.11	Calculated Property
Cp,gas	471.64	J/mol×K	676.89	Calculated Property
Cp,gas	504.27	J/mol×K	757.67	Calculated Property
Cp,gas	532.03	J/mol×K	838.44	Calculated Property
Cp,gas	555.82	J/mol×K	919.22	Calculated Property
Cp,gas	576.51	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0018114; 0.0002513]	Pa×s	[366.62; 631.51]	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			-1.10230e+01
Coefficient B			1.72654e+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.			366.62
Temperature range, max.			631.51
η	0.0018114	Pa×s	366.62	Calculated Property
η	0.0012765	Pa×s	396.05	Calculated Property
η	0.0009442	Pa×s	425.48	Calculated Property
η	0.0007262	Pa×s	454.92	Calculated Property
η	0.0005766	Pa×s	484.35	Calculated Property
η	0.0004701	Pa×s	513.78	Calculated Property
η	0.0003919	Pa×s	543.21	Calculated Property
η	0.0003328	Pa×s	572.65	Calculated Property
η	0.0002872	Pa×s	602.08	Calculated Property
η	0.0002513	Pa×s	631.51	Calculated Property

Similar Compounds

Find more compounds similar to (2.2)Metacyclophane.

Sources

• 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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