Chemical Properties of 2H-Cyclopropa[a]naphthalen-2-one, 1,1a,4,5,6,7,7a,7b-octahydro-1,1,7,7a-tetramethyl-, (1a«alpha»,7«alpha»,7a«alpha»,7b«alpha»)- (CAS 6831-17-0)

InChI

InChI=1S/C15H22O/c1-9-6-5-7-10-8-11(16)12-13(14(12,2)3)15(9,10)4/h8-9,12-13H,5-7H2,1-4H3/t9-,12?,13?,15+/m0/s1

InChI Key

UGVIZCBJCSXBCJ-PUZVGVIGSA-N

Formula

C15H22O

SMILES

CC1CCCC2=CC(=O)C3C(C3(C)C)C21C

Molecular Weight¹

218.33

CAS

6831-17-0

Other Names

• 2H-Cyclopropa[a]naphthalen-2-one, 1,1a«beta»,4,5,6,7,7a,7b«beta»-octahydro-1,1,7«beta»,7a«beta»-tetramethyl-
• Aristolone

• 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°	14.70	kJ/mol	Joback Calculated Property
logPoct/wat	3.594		Crippen Calculated Property
McVol	186.900	ml/mol	McGowan Calculated Property
Inp	[1723.00; 1787.00]
Inp	1762.00		NIST
Inp	1775.90		NIST
Inp	1787.00		NIST
Inp	1762.00		NIST
Inp	1772.00		NIST
Inp	1752.00		NIST
Inp	1763.00		NIST
Inp	Outlier 1723.00		NIST
Inp	1745.00		NIST
Inp	1757.00		NIST
Inp	1758.00		NIST
Inp	1763.00		NIST
Inp	1763.00		NIST
Inp	1746.00		NIST
Inp	1746.00		NIST
Inp	1775.90		NIST
Ip	[2284.00; 2287.00]
Ip	2284.00		NIST
Ip	2287.00		NIST
Ip	2284.00		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	[242.70; 728.73]	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			-2.01310e+02
Coefficient B			2.10938e+00
Coefficient C			-1.99064e-03
Coefficient D			8.11300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	242.70	J/mol×K	273.00	Calculated Property
Cp,gas	331.72	J/mol×K	353.78	Calculated Property
Cp,gas	406.00	J/mol×K	434.56	Calculated Property
Cp,gas	468.10	J/mol×K	515.33	Calculated Property
Cp,gas	520.60	J/mol×K	596.11	Calculated Property
Cp,gas	566.05	J/mol×K	676.89	Calculated Property
Cp,gas	607.02	J/mol×K	757.67	Calculated Property
Cp,gas	646.08	J/mol×K	838.44	Calculated Property
Cp,gas	685.80	J/mol×K	919.22	Calculated Property
Cp,gas	728.73	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2H-Cyclopropa[a]naphthalen-2-one, 1,1a,4,5,6,7,7a,7b-octahydro-1,1,7,7a-tetramethyl-, (1a«alpha»,7«alpha»,7a«alpha»,7b«alpha»)-.

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

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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