Chemical Properties of Ambroxide (CAS 6790-58-5)

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)CCCC2(C)C1CCC1(C)OCCC12

Molecular Weight¹

236.39

CAS

6790-58-5

Other Names

• 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_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_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°	99.68	kJ/mol	Joback Calculated Property
ΔfH°gas	-306.77	kJ/mol	Joback Calculated Property
ΔfusH°	14.43	kJ/mol	Joback Calculated Property
ΔvapH°	52.08	kJ/mol	Joback Calculated Property
log10WS	-4.44		Crippen Calculated Property
logPoct/wat	4.408		Crippen Calculated Property
McVol	209.590	ml/mol	McGowan Calculated Property
Pc	2058.62	kPa	Joback Calculated Property
Inp	[1749.00; 1749.00]
Inp	1749.00		NIST
Inp	1749.00		NIST
I	2200.00		NIST
Tboil	621.11	K	Joback Calculated Property
Tc	861.29	K	Joback Calculated Property
Tfus	399.61	K	Joback Calculated Property
Vc	0.783	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[615.45; 756.55]	J/mol×K	[621.11; 861.29]
Cp,gas	615.45	J/mol×K	621.11	Joback Calculated Property
Cp,gas	640.98	J/mol×K	661.14	Joback Calculated Property
Cp,gas	665.10	J/mol×K	701.17	Joback Calculated Property
Cp,gas	688.26	J/mol×K	741.20	Joback Calculated Property
Cp,gas	710.91	J/mol×K	781.23	Joback Calculated Property
Cp,gas	733.52	J/mol×K	821.26	Joback Calculated Property
Cp,gas	756.55	J/mol×K	861.29	Joback Calculated Property

Similar Compounds

Find more compounds similar to Ambroxide.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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