Chemical Properties of (3S,4aR,5S,8aS)-4a,5-Dimethyl-3-(prop-1-en-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1(8aH)-one (CAS 22489-11-8)

InChI

InChI=1S/C15H22O/c1-10(2)12-8-14(16)13-7-5-6-11(3)15(13,4)9-12/h5,7,11-13H,1,6,8-9H2,2-4H3

InChI Key

CSROQEWHHKSXKD-UHFFFAOYSA-N

Formula

C15H22O

SMILES

C=C(C)C1CC(=O)C2C=CCC(C)C2(C)C1

Molecular Weight¹

218.33

CAS

22489-11-8

• 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.
• 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°	114.27	kJ/mol	Joback Calculated Property
ΔfH°gas	-221.69	kJ/mol	Joback Calculated Property
ΔfusH°	16.46	kJ/mol	Joback Calculated Property
ΔvapH°	51.68	kJ/mol	Joback Calculated Property
log10WS	-3.91		Crippen Calculated Property
logPoct/wat	3.760		Crippen Calculated Property
McVol	193.460	ml/mol	McGowan Calculated Property
Pc	2064.24	kPa	Joback Calculated Property
Inp	[1694.10; 1694.10]
Inp	1694.10		NIST
Inp	1694.10		NIST
Tboil	627.60	K	Joback Calculated Property
Tc	864.65	K	Joback Calculated Property
Tfus	349.29	K	Joback Calculated Property
Vc	0.729	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[541.43; 662.61]	J/mol×K	[627.60; 864.65]
Cp,gas	541.43	J/mol×K	627.60	Joback Calculated Property
Cp,gas	564.57	J/mol×K	667.11	Joback Calculated Property
Cp,gas	586.34	J/mol×K	706.62	Joback Calculated Property
Cp,gas	606.88	J/mol×K	746.12	Joback Calculated Property
Cp,gas	626.34	J/mol×K	785.63	Joback Calculated Property
Cp,gas	644.87	J/mol×K	825.14	Joback Calculated Property
Cp,gas	662.61	J/mol×K	864.65	Joback Calculated Property

Similar Compounds

Find more compounds similar to (3S,4aR,5S,8aS)-4a,5-Dimethyl-3-(prop-1-en-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1(8aH)-one.

Sources

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

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