Chemical Properties of Ambroxide

InChI

InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3/t12-,13+,15-,16+/m0/s1

InChI Key

YPZUZOLGGMJZJO-ZMLGBVNGSA-N

Formula

C16H28O

SMILES

CC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)OCC[C@@H]12

Molecular Weight¹

236.40

Other Names

• (-)-Ambroxide
• (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyldodecahydronaphtho[2,1-b]furan
• 8 «alpha»,12-epoxy-13,14,15,16-tertanorlabdane
• [3aR-(3a«alpha»,5a«beta»,9a«alpha»,9b«beta»)]-dodecahydro-3a,6,6,9a-tetramethylnaphtho[2,1-b]furan

• 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 : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	20.30	kJ/mol	Vaporization enthalpy and vapor pressure of (-) Ambroxide and Galaxolide by correlation gas chromatography
logPoct/wat	4.408		Crippen Calculated Property
McVol	209.590	ml/mol	McGowan Calculated Property
Inp	[1749.00; 1749.00]
Inp	1749.00		NIST
Inp	1749.00		NIST
I	2200.00		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	[265.11; 845.94]	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			-3.03640e+02
Coefficient B			2.75788e+00
Coefficient C			-2.79470e-03
Coefficient D			1.18640e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	265.11	J/mol×K	273.00	Calculated Property
Cp,gas	374.79	J/mol×K	353.78	Calculated Property
Cp,gas	464.42	J/mol×K	434.56	Calculated Property
Cp,gas	537.77	J/mol×K	515.33	Calculated Property
Cp,gas	598.58	J/mol×K	596.11	Calculated Property
Cp,gas	650.61	J/mol×K	676.89	Calculated Property
Cp,gas	697.61	J/mol×K	757.67	Calculated Property
Cp,gas	743.33	J/mol×K	838.44	Calculated Property
Cp,gas	791.52	J/mol×K	919.22	Calculated Property
Cp,gas	845.94	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Ambroxide.

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
• Vaporization enthalpy and vapor pressure of (-) Ambroxide and Galaxolide by correlation gas chromatography
• 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.
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