Chemical Properties of santalone (CAS 59300-51-5)

InChI

InChI=1S/C11H16O/c1-6(12)10(2)7-4-8-9(5-7)11(8,10)3/h7-9H,4-5H2,1-3H3

InChI Key

OTAKYGLQNSNZRX-UHFFFAOYSA-N

Formula

C11H16O

SMILES

CC(=O)C1(C)C2CC3C(C2)C31C

Molecular Weight¹

164.24

CAS

59300-51-5

Other Names

• 1-(2,3-Dimethyltricyclo[2.2.1.02,6]heptan-3-yl)ethanone

• 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.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	14.00	kJ/mol	Joback Calculated Property
logPoct/wat	2.258		Crippen Calculated Property
McVol	134.840	ml/mol	McGowan Calculated Property
Inp	[1181.00; 1186.60]
Inp	1186.60		NIST
Inp	1181.00		NIST
Tboil	470.38	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[175.89; 539.48]	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			-2.28340e+02
Coefficient B			2.02356e+00
Coefficient C			-2.26370e-03
Coefficient D			1.00796e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	175.89	J/mol×K	273.00	Calculated Property
Cp,gas	248.86	J/mol×K	353.78	Calculated Property
Cp,gas	306.25	J/mol×K	434.56	Calculated Property
Cp,gas	351.25	J/mol×K	515.33	Calculated Property
Cp,gas	387.04	J/mol×K	596.11	Calculated Property
Cp,gas	416.81	J/mol×K	676.89	Calculated Property
Cp,gas	443.75	J/mol×K	757.67	Calculated Property
Cp,gas	471.06	J/mol×K	838.44	Calculated Property
Cp,gas	501.90	J/mol×K	919.22	Calculated Property
Cp,gas	539.48	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to santalone.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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