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

• Tricyclo[9.3.1.1^4,8]hexadeca-1(15),4,6,8(16),11,13-hexaene
• Di-m-xylylene
• Di-1,3-xylylene
• Tricyclo(9.3.1.14,8)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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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
ΔcH°solid	-8661.30 ± 6.30	kJ/mol	NIST
ΔfG°	345.76	kJ/mol	Joback Calculated Property
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
ΔvapH°	57.48	kJ/mol	Joback Calculated Property
IE	[8.20; 8.24]	eV
IE	8.20	eV	NIST
IE	8.24	eV	NIST
IE	8.24	eV	NIST
log10WS	-4.55		Crippen Calculated Property
logPoct/wat	3.570		Crippen Calculated Property
McVol	177.920	ml/mol	McGowan Calculated Property
Pc	2673.54	kPa	Joback Calculated Property
Tboil	644.48	K	Joback Calculated Property
Tc	901.88	K	Joback Calculated Property
Tfus	366.62	K	Joback Calculated Property
Vc	0.665	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[456.99; 551.01]	J/mol×K	[644.48; 901.88]
Cp,gas	456.99	J/mol×K	644.48	Joback Calculated Property
Cp,gas	476.19	J/mol×K	687.38	Joback Calculated Property
Cp,gas	493.79	J/mol×K	730.28	Joback Calculated Property
Cp,gas	509.95	J/mol×K	773.18	Joback Calculated Property
Cp,gas	524.78	J/mol×K	816.08	Joback Calculated Property
Cp,gas	538.42	J/mol×K	858.98	Joback Calculated Property
Cp,gas	551.01	J/mol×K	901.88	Joback Calculated Property
Cp,solid	240.60	J/mol×K	300.00	NIST
η	[0.0002378; 0.0018114]	Pa×s	[366.62; 644.48]
η	0.0018114	Pa×s	366.62	Joback Calculated Property
η	0.0010682	Pa×s	412.93	Joback Calculated Property
η	0.0007007	Pa×s	459.24	Joback Calculated Property
η	0.0004965	Pa×s	505.55	Joback Calculated Property
η	0.0003728	Pa×s	551.86	Joback Calculated Property
η	0.0002926	Pa×s	598.17	Joback Calculated Property
η	0.0002378	Pa×s	644.48	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

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

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