Chemical Properties of (3S,4aR,5S)-4a,5-Dimethyl-3-(prop-1-en-2-yl)-3,4,4a,5,6,7-hexahydronaphthalen-1(2H)-one (CAS 562-23-2)

InChI

InChI=1S/C15H22O/c1-10(2)12-8-14(16)13-7-5-6-11(3)15(13,4)9-12/h7,11-12H,1,5-6,8-9H2,2-4H3

InChI Key

BSUGIIZTULADOL-UHFFFAOYSA-N

Formula

C15H22O

SMILES

C=C(C)C1CC(=O)C2=CCCC(C)C2(C)C1

Molecular Weight¹

218.33

CAS

562-23-2

• 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°	112.35	kJ/mol	Joback Calculated Property
ΔfH°gas	-212.82	kJ/mol	Joback Calculated Property
ΔfusH°	15.00	kJ/mol	Joback Calculated Property
ΔvapH°	52.65	kJ/mol	Joback Calculated Property
log10WS	-4.15		Crippen Calculated Property
logPoct/wat	3.904		Crippen Calculated Property
McVol	193.460	ml/mol	McGowan Calculated Property
Pc	2098.42	kPa	Joback Calculated Property
Inp	1756.40		NIST
I	[2355.00; 2355.00]
I	2355.00		NIST
I	2355.00		NIST
Tboil	637.25	K	Joback Calculated Property
Tc	875.13	K	Joback Calculated Property
Tfus	366.05	K	Joback Calculated Property
Vc	0.730	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[540.13; 657.81]	J/mol×K	[637.25; 875.13]
Cp,gas	540.13	J/mol×K	637.25	Joback Calculated Property
Cp,gas	562.46	J/mol×K	676.90	Joback Calculated Property
Cp,gas	583.51	J/mol×K	716.54	Joback Calculated Property
Cp,gas	603.42	J/mol×K	756.19	Joback Calculated Property
Cp,gas	622.34	J/mol×K	795.83	Joback Calculated Property
Cp,gas	640.42	J/mol×K	835.48	Joback Calculated Property
Cp,gas	657.81	J/mol×K	875.13	Joback Calculated Property

Similar Compounds

Find more compounds similar to (3S,4aR,5S)-4a,5-Dimethyl-3-(prop-1-en-2-yl)-3,4,4a,5,6,7-hexahydronaphthalen-1(2H)-one.

Sources

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

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