Chemical Properties of (4aR,5S)-1-Hydroxy-4a,5-dimethyl-3-(propan-2-ylidene)-4,4a,5,6-tetrahydronaphthalen-2(3H)-one (CAS 669064-29-3)

InChI

InChI=1S/C15H20O2/c1-9(2)11-8-15(4)10(3)6-5-7-12(15)14(17)13(11)16/h5,7,10,17H,6,8H2,1-4H3

InChI Key

IRTXMQLWUFCOHH-UHFFFAOYSA-N

Formula

C15H20O2

SMILES

CC(C)=C1CC2(C)C(=C(O)C1=O)C=CCC2C

Molecular Weight¹

232.32

CAS

669064-29-3

• 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	0.5156		Relay (... Calculated Property
ΔfG°	-38.81	kJ/mol	Joback Calculated Property
ΔfH°gas	-261.28	kJ/mol	Relay (... Calculated Property
ΔfusH°	20.46	kJ/mol	Joback Calculated Property
ΔvapH°	89.20	kJ/mol	Relay (... Calculated Property
IE	8.00	eV	Relay (... Calculated Property
log10WS	-3.59		Relay (... Calculated Property
logPoct/wat	3.710		Crippen Calculated Property
McVol	195.030	ml/mol	McGowan Calculated Property
Pc	2379.54	kPa	Joback Calculated Property
Inp	[1895.10; 1895.10]
Inp	1895.10		NIST
Inp	1895.10		NIST
Tboil	568.12	K	Relay (... Calculated Property
Tc	822.50	K	Relay (... Calculated Property
Tfus	409.22	K	Relay (... Calculated Property
Vc	0.645	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[578.26; 670.81]	J/mol×K	[748.20; 971.61]
Cp,gas	578.26	J/mol×K	748.20	Joback Calculated Property
Cp,gas	594.86	J/mol×K	785.43	Joback Calculated Property
Cp,gas	610.82	J/mol×K	822.67	Joback Calculated Property
Cp,gas	626.27	J/mol×K	859.90	Joback Calculated Property
Cp,gas	641.34	J/mol×K	897.14	Joback Calculated Property
Cp,gas	656.14	J/mol×K	934.37	Joback Calculated Property
Cp,gas	670.81	J/mol×K	971.61	Joback Calculated Property

Similar Compounds

Find more compounds similar to (4aR,5S)-1-Hydroxy-4a,5-dimethyl-3-(propan-2-ylidene)-4,4a,5,6-tetrahydronaphthalen-2(3H)-one.

Sources

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

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