Chemical Properties of (4aR,5S)-1-Hydroxy-4a,5-dimethyl-3-(propan-2-ylidene)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one (CAS 4895-42-5)

InChI

InChI=1S/C15H22O2/c1-9(2)11-8-15(4)10(3)6-5-7-12(15)14(17)13(11)16/h10,17H,5-8H2,1-4H3

InChI Key

PIGIXBXGOOKXOZ-UHFFFAOYSA-N

Formula

C15H22O2

SMILES

CC(C)=C1CC2(C)C(=C(O)C1=O)CCCC2C

Molecular Weight¹

234.33

CAS

4895-42-5

• 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	0.5300		Relay (... Calculated Property
ΔfG°	-68.77	kJ/mol	Joback Calculated Property
ΔfH°gas	-333.44	kJ/mol	Relay (... Calculated Property
ΔfusH°	19.23	kJ/mol	Joback Calculated Property
ΔvapH°	89.09	kJ/mol	Relay (... Calculated Property
IE	8.17	eV	Relay (... Calculated Property
log10WS	-3.68		Relay (... Calculated Property
logPoct/wat	3.934		Crippen Calculated Property
McVol	199.330	ml/mol	McGowan Calculated Property
Pc	2298.11	kPa	Joback Calculated Property
Inp	[1865.00; 1865.00]
Inp	1865.00		NIST
Inp	1865.00		NIST
Tboil	582.16	K	Relay (... Calculated Property
Tc	835.99	K	Relay (... Calculated Property
Tfus	430.05	K	Relay (... Calculated Property
Vc	0.668	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[603.91; 701.23]	J/mol×K	[749.04; 970.75]
Cp,gas	603.91	J/mol×K	749.04	Joback Calculated Property
Cp,gas	621.44	J/mol×K	785.99	Joback Calculated Property
Cp,gas	638.29	J/mol×K	822.94	Joback Calculated Property
Cp,gas	654.57	J/mol×K	859.90	Joback Calculated Property
Cp,gas	670.41	J/mol×K	896.85	Joback Calculated Property
Cp,gas	685.92	J/mol×K	933.80	Joback Calculated Property
Cp,gas	701.23	J/mol×K	970.75	Joback Calculated Property

Similar Compounds

Find more compounds similar to (4aR,5S)-1-Hydroxy-4a,5-dimethyl-3-(propan-2-ylidene)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one.

Sources

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

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