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

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

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	77.53	kJ/mol	Joback Calculated Property
ΔfH°gas	-268.87	kJ/mol	Joback Calculated Property
ΔfusH°	22.43	kJ/mol	Joback Calculated Property
ΔvapH°	63.83	kJ/mol	Joback Calculated Property
log10WS	-5.31		Crippen Calculated Property
logPoct/wat	4.793		Crippen Calculated Property
McVol	231.430	ml/mol	McGowan Calculated Property
Pc	1710.36	kPa	Joback Calculated Property
Inp	[1849.00; 1849.00]
Inp	1849.00		NIST
Inp	1849.00		NIST
Inp	1849.00		NIST
I	[2373.00; 2373.00]
I	2373.00		NIST
I	2373.00		NIST
I	2373.00		NIST
Tboil	708.88	K	Joback Calculated Property
Tc	934.66	K	Joback Calculated Property
Tfus	329.50 ± 0.50	K	NIST
Vc	0.884	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[664.77; 782.81]	J/mol×K	[708.88; 934.66]
Cp,gas	664.77	J/mol×K	708.88	Joback Calculated Property
Cp,gas	685.10	J/mol×K	746.51	Joback Calculated Property
Cp,gas	704.85	J/mol×K	784.14	Joback Calculated Property
Cp,gas	724.26	J/mol×K	821.77	Joback Calculated Property
Cp,gas	743.56	J/mol×K	859.40	Joback Calculated Property
Cp,gas	763.00	J/mol×K	897.03	Joback Calculated Property
Cp,gas	782.81	J/mol×K	934.66	Joback Calculated Property

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

Similar Compounds

Find more compounds similar to Tonalid.

Sources

• 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.