Chemical Properties of Italicene (CAS 94535-52-1)

InChI

InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(15)14(3,4)13(15)9-10/h9,11-13H,5-8H2,1-4H3/t11-,12+,13?,15+/m1/s1

InChI Key

BWAXOYJGXIEEOE-VSUHMYSYSA-N

Formula

C15H24

SMILES

CC1=CC2C(C)(C)C3CCC(C)C23CC1

Molecular Weight¹

204.35

CAS

94535-52-1

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	15.19	kJ/mol	Joback Calculated Property
logPoct/wat	4.415		Crippen Calculated Property
McVol	185.330	ml/mol	McGowan Calculated Property
Inp	[1397.00; 1439.00]
Inp	1409.00		NIST
Inp	1403.00		NIST
Inp	Outlier 1439.00		NIST
Inp	1401.00		NIST
Inp	1404.00		NIST
Inp	1403.00		NIST
Inp	1404.00		NIST
Inp	1408.00		NIST
Inp	1400.00		NIST
Inp	1407.00		NIST
Inp	1407.00		NIST
Inp	1397.00		NIST
Inp	1407.00		NIST
Inp	1414.60		NIST
Inp	1420.00		NIST
Inp	1414.00		NIST
Inp	1400.00		NIST
Inp	1415.00		NIST
Inp	1397.00		NIST
Inp	1398.00		NIST
Inp	1400.00		NIST
Inp	1402.00		NIST
Inp	1400.00		NIST
Inp	1404.00		NIST
Inp	1404.00		NIST
Inp	1403.00		NIST
Inp	1404.00		NIST
Inp	1407.00		NIST
Inp	1405.00		NIST
Inp	1402.00		NIST
Inp	1401.00		NIST
Inp	1406.00		NIST
Inp	1414.60		NIST
Inp	1404.00		NIST
Inp	1407.00		NIST
Ip	[1489.00; 1557.00]
Ip	1543.00		NIST
Ip	1542.00		NIST
Ip	1517.00		NIST
Ip	1536.00		NIST
Ip	1536.00		NIST
Ip	1536.00		NIST
Ip	1489.00		NIST
Ip	1557.00		NIST
Ip	1489.00		NIST

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, Ionization energy, 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	[236.33; 729.60]	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			-2.37740e+02
Coefficient B			2.27768e+00
Coefficient C			-2.23464e-03
Coefficient D			9.24300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	236.33	J/mol×K	273.00	Calculated Property
Cp,gas	329.29	J/mol×K	353.78	Calculated Property
Cp,gas	405.90	J/mol×K	434.56	Calculated Property
Cp,gas	469.07	J/mol×K	515.33	Calculated Property
Cp,gas	521.73	J/mol×K	596.11	Calculated Property
Cp,gas	566.79	J/mol×K	676.89	Calculated Property
Cp,gas	607.19	J/mol×K	757.67	Calculated Property
Cp,gas	645.84	J/mol×K	838.44	Calculated Property
Cp,gas	685.67	J/mol×K	919.22	Calculated Property
Cp,gas	729.60	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Italicene.

Sources

• Cheméo Relay (1.0)
• 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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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