Chemical Properties of 1-(2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-yl)ethan-1-one (CAS 68039-35-0)

InChI

InChI=1S/C17H26O/c1-10-6-7-15-16(4,5)14-9-17(10,15)8-13(11(14)2)12(3)18/h10,14-15H,6-9H2,1-5H3

InChI Key

YBUIAJZFOGJGLJ-UHFFFAOYSA-N

Formula

C17H26O

SMILES

CC(=O)C1=C(C)C2CC3(C1)C(C)CCC3C2(C)C

Molecular Weight¹

246.39

CAS

68039-35-0

Other Names

• Vertofix coeur

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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.
• 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
ω	0.4142		Relay (... Calculated Property
ΔfG°	105.69	kJ/mol	Joback Calculated Property
ΔfH°gas	-179.28	kJ/mol	Relay (... Calculated Property
ΔfusH°	21.58	kJ/mol	Joback Calculated Property
ΔvapH°	78.49	kJ/mol	Relay (... Calculated Property
IE	8.59	eV	Relay (... Calculated Property
log10WS	-4.24		Relay (... Calculated Property
logPoct/wat	4.374		Crippen Calculated Property
McVol	215.080	ml/mol	McGowan Calculated Property
Pc	1862.72	kPa	Joback Calculated Property
Inp	[1779.80; 1779.80]
Inp	1779.80		NIST
Inp	1779.80		NIST
Tboil	569.01	K	Relay (... Calculated Property
Tc	838.43	K	Relay (... Calculated Property
Tfus	363.64	K	Relay (... Calculated Property
Vc	0.753	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[639.03; 759.92]	J/mol×K	[671.25; 896.20]
Cp,gas	639.03	J/mol×K	671.25	Joback Calculated Property
Cp,gas	660.42	J/mol×K	708.74	Joback Calculated Property
Cp,gas	680.93	J/mol×K	746.23	Joback Calculated Property
Cp,gas	700.85	J/mol×K	783.72	Joback Calculated Property
Cp,gas	720.46	J/mol×K	821.21	Joback Calculated Property
Cp,gas	740.05	J/mol×K	858.71	Joback Calculated Property
Cp,gas	759.92	J/mol×K	896.20	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1-(2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-yl)ethan-1-one.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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