Chemical Properties of Tonalid (CAS 21145-77-7)

InChI

InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3

InChI Key

DNRJTBAOUJJKDY-UHFFFAOYSA-N

Formula

C18H26O

SMILES

CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C

Molecular Weight¹

258.40

CAS

21145-77-7

Other Names

• 1-(5,6,7,8-tetrahydro-3,5,5,6,8,8-hexamethyl-2-naphthyl)ethan-1-one
• Ethanone, 1-(5,6,7,8-tetrahydro-3,5,5,6,8,8-hexamethyl-2-naphthalenyl)-
• Musk tonalid
• Tonalide

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-297.20	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.43	kJ/mol	Joback Calculated Property
ΔvapH°	85.11	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	4.793		Crippen Calculated Property
McVol	231.430	ml/mol	McGowan Calculated Property
Inp	[1849.00; 1849.00]
Inp	1849.00		NIST
Inp	1849.00		NIST
Inp	1849.00		NIST
Ip	[2373.00; 2373.00]
Ip	2373.00		NIST
Ip	2373.00		NIST
Ip	2373.00		NIST
Tboil	589.02	K	Relay (1.0) Calculated Property
Tfus	[327.65; 329.50]	K
Tfus	327.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	329.50 ± 0.50	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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.

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[392.00; 417.00]	K	[0.03; 0.20]
Tboilr	392.00	K	0.03	NIST
Tboilr	417.00	K	0.20	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[306.99; 818.83]	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			-1.40590e+02
Coefficient B			2.10064e+00
Coefficient C			-1.89498e-03
Coefficient D			7.53760e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	306.99	J/mol×K	273.00	Calculated Property
Cp,gas	398.77	J/mol×K	353.78	Calculated Property
Cp,gas	476.26	J/mol×K	434.56	Calculated Property
Cp,gas	541.85	J/mol×K	515.33	Calculated Property
Cp,gas	597.91	J/mol×K	596.11	Calculated Property
Cp,gas	646.84	J/mol×K	676.89	Calculated Property
Cp,gas	691.01	J/mol×K	757.67	Calculated Property
Cp,gas	732.81	J/mol×K	838.44	Calculated Property
Cp,gas	774.62	J/mol×K	919.22	Calculated Property
Cp,gas	818.83	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Tonalid.

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)
• 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.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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