Chemical Properties of Tricyclo[8.2.2.24,7]hexadeca-4,6,10,12,13,15-hexaene (CAS 1633-22-3)

InChI

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

InChI Key

OOLUVSIJOMLOCB-UHFFFAOYSA-N

Formula

C16H16

SMILES

c1cc2ccc1CCc1ccc(cc1)CC2

Molecular Weight¹

208.30

CAS

1633-22-3

Other Names

• Cyclobis(benzene-1,4-dimethylene)
• Di-1,4-xylylene
• Di-p-xylylene
• Tricyclo[8.2.2.2(4,7)]hexadeca-4,6,10,12,13,15-hexaene
• [2.2]paracyclophane
• tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene

• 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).
• P_vap : Vapor pressure (kPa).
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	[-8737.00; -8727.57]	kJ/mol
ΔcH°solid	-8729.50 ± 1.80	kJ/mol	NIST
ΔcH°solid	-8727.57 ± 0.63	kJ/mol	NIST
ΔcH°solid	-8737.00 ± 4.00	kJ/mol	NIST
ΔfH°gas	[241.00; 244.70]	kJ/mol
ΔfH°gas	244.70 ± 2.10	kJ/mol	NIST
ΔfH°gas	241.00 ± 4.20	kJ/mol	NIST
ΔfH°gas	241.30 ± 4.30	kJ/mol	NIST
ΔfH°solid	[144.70; 154.00]	kJ/mol
ΔfH°solid	146.70 ± 2.80	kJ/mol	NIST
ΔfH°solid	144.70 ± 0.88	kJ/mol	NIST
ΔfH°solid	154.00 ± 4.00	kJ/mol	NIST
ΔfusH°	19.46	kJ/mol	Joback Calculated Property
ΔsubH°	[87.30; 98.00]	kJ/mol
ΔsubH°	98.00	kJ/mol	NIST
ΔsubH°	96.20 ± 4.20	kJ/mol	NIST
ΔsubH°	96.30	kJ/mol	NIST
ΔsubH°	96.20 ± 4.20	kJ/mol	NIST
ΔsubH°	87.30	kJ/mol	NIST
IE	[7.60; 8.20]	eV
IE	7.80	eV	NIST
IE	7.80	eV	NIST
IE	7.60	eV	NIST
IE	7.80	eV	NIST
IE	8.20	eV	NIST
IE	8.10	eV	NIST
IE	8.10	eV	NIST
IE	8.00	eV	NIST
IE	8.08	eV	NIST
logPoct/wat	3.570		Crippen Calculated Property
McVol	177.920	ml/mol	McGowan Calculated Property
S°solid,1 bar	265.68	J/mol×K	NIST
Tfus	559.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Normal Boiling Point Temperature, 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,solid	[248.10; 252.70]	J/mol×K	[298.15; 300.00]
Cp,solid	252.70	J/mol×K	298.15	NIST
Cp,solid	252.34	J/mol×K	298.15	NIST
Cp,solid	248.10	J/mol×K	300.00	NIST
ΔfusH	[0.21; 0.21]	kJ/mol	[323.20; 323.20]
ΔfusH	0.21	kJ/mol	323.20	NIST
ΔfusH	0.21	kJ/mol	323.20	NIST
ΔsubH	[92.90; 99.60]	kJ/mol	[363.00; 381.40]
ΔsubH	92.90 ± 0.84	kJ/mol	363.00	NIST
ΔsubH	92.90 ± 0.84	kJ/mol	363.00	NIST
ΔsubH	96.40 ± 1.50	kJ/mol	381.00	NIST
ΔsubH	99.60 ± 1.80	kJ/mol	381.40	NIST

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	[0.0003579; 0.0002513]	Pa×s	[559.15; 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.			559.15
Temperature range, max.			631.51
η	0.0003579	Pa×s	559.15	Calculated Property
η	0.0003426	Pa×s	567.19	Calculated Property
η	0.0003283	Pa×s	575.23	Calculated Property
η	0.0003150	Pa×s	583.27	Calculated Property
η	0.0003026	Pa×s	591.31	Calculated Property
η	0.0002910	Pa×s	599.35	Calculated Property
η	0.0002801	Pa×s	607.39	Calculated Property
η	0.0002699	Pa×s	615.43	Calculated Property
η	0.0002603	Pa×s	623.47	Calculated Property
η	0.0002513	Pa×s	631.51	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.68]	kPa	[475.36; 571.10]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			3.02554e+01
Coefficient B			-1.42454e+04
Coefficient C			0.00000e+00
Temperature range, min.			475.36
Temperature range, max.			571.10
Pvap	1.33	kPa	475.36	Calculated Property
Pvap	2.57	kPa	486.00	Calculated Property
Pvap	4.81	kPa	496.64	Calculated Property
Pvap	8.79	kPa	507.27	Calculated Property
Pvap	15.64	kPa	517.91	Calculated Property
Pvap	27.21	kPa	528.55	Calculated Property
Pvap	46.30	kPa	539.19	Calculated Property
Pvap	77.20	kPa	549.82	Calculated Property
Pvap	126.24	kPa	560.46	Calculated Property
Pvap	202.68	kPa	571.10	Calculated Property

Similar Compounds

Find more compounds similar to Tricyclo[8.2.2.24,7]hexadeca-4,6,10,12,13,15-hexaene.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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
• The Yaws Handbook of Vapor Pressure

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