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

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[457.09; 551.08]	J/mol×K	[644.68; 902.16]
Cp,gas	457.09	J/mol×K	644.68	Joback Calculated Property
Cp,gas	476.28	J/mol×K	687.59	Joback Calculated Property
Cp,gas	493.88	J/mol×K	730.51	Joback Calculated Property
Cp,gas	510.04	J/mol×K	773.42	Joback Calculated Property
Cp,gas	524.87	J/mol×K	816.33	Joback Calculated Property
Cp,gas	538.50	J/mol×K	859.24	Joback Calculated Property
Cp,gas	551.08	J/mol×K	902.16	Joback Calculated Property
Cp,solid	240.60	J/mol×K	300.00	NIST
η	[0.0002376; 0.0018114]	Pa×s	[366.62; 644.68]
η	0.0018114	Pa×s	366.62	Joback Calculated Property
η	0.0010678	Pa×s	412.96	Joback Calculated Property
η	0.0007003	Pa×s	459.31	Joback Calculated Property
η	0.0004962	Pa×s	505.65	Joback Calculated Property
η	0.0003725	Pa×s	551.99	Joback Calculated Property
η	0.0002924	Pa×s	598.34	Joback Calculated Property
η	0.0002376	Pa×s	644.68	Joback Calculated Property
ΔfusH	21.42	kJ/mol	404.00	NIST
ΔsubH	91.60 ± 1.70	kJ/mol	320.00	NIST

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

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.
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