Chemical Properties of 1,2,3,4,5,6-Hexahydro[2.2]paracyclophane (CAS 90817-44-0)

InChI

InChI=1S/C16H24/c1-2-14-4-3-13(1)9-10-15-5-7-16(8-6-15)12-11-14/h1,4,15-16H,2-3,5-12H2

InChI Key

JTUHZHSIIGRXJX-UHFFFAOYSA-N

Formula

C16H24

SMILES

C1=C2CC=C(C1)CCC1CCC(CC2)CC1

Molecular Weight¹

216.36

CAS

90817-44-0

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	17.50	kJ/mol	Joback Calculated Property
IE	[8.00; 8.30]	eV
IE	8.00	eV	NIST
IE	8.30	eV	NIST
logPoct/wat	5.013		Crippen Calculated Property
McVol	195.120	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 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	[230.22; 721.11]	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			-1.60010e+02
Coefficient B			1.70480e+00
Coefficient C			-1.07828e-03
Coefficient D			2.54600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	230.22	J/mol×K	273.00	Calculated Property
Cp,gas	319.43	J/mol×K	353.78	Calculated Property
Cp,gas	398.09	J/mol×K	434.56	Calculated Property
Cp,gas	467.02	J/mol×K	515.33	Calculated Property
Cp,gas	527.01	J/mol×K	596.11	Calculated Property
Cp,gas	578.87	J/mol×K	676.89	Calculated Property
Cp,gas	623.40	J/mol×K	757.67	Calculated Property
Cp,gas	661.42	J/mol×K	838.44	Calculated Property
Cp,gas	693.72	J/mol×K	919.22	Calculated Property
Cp,gas	721.11	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0034075; 0.0003099]	Pa×s	[330.06; 612.32]	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			-1.08830e+01
Coefficient B			1.71672e+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.			330.06
Temperature range, max.			612.32
η	0.0034075	Pa×s	330.06	Calculated Property
η	0.0021698	Pa×s	361.42	Calculated Property
η	0.0014850	Pa×s	392.78	Calculated Property
η	0.0010749	Pa×s	424.15	Calculated Property
η	0.0008135	Pa×s	455.51	Calculated Property
η	0.0006381	Pa×s	486.87	Calculated Property
η	0.0005155	Pa×s	518.23	Calculated Property
η	0.0004267	Pa×s	549.59	Calculated Property
η	0.0003605	Pa×s	580.96	Calculated Property
η	0.0003099	Pa×s	612.32	Calculated Property

Similar Compounds

Find more compounds similar to 1,2,3,4,5,6-Hexahydro[2.2]paracyclophane.

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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