Chemical Properties of (2R,3R,4aR,5S)-2-Hydroxy-4a,5-dimethyl-3-(prop-1-en-2-yl)-3,4,4a,5,6,7-hexahydronaphthalen-1(2H)-one (CAS 5090-90-4)

InChI

InChI=1S/C15H22O2/c1-9(2)11-8-15(4)10(3)6-5-7-12(15)14(17)13(11)16/h7,10-11,13,16H,1,5-6,8H2,2-4H3

InChI Key

XFRADCOKSLIXIG-UHFFFAOYSA-N

Formula

C15H22O2

SMILES

C=C(C)C1CC2(C)C(=CCCC2C)C(=O)C1O

Molecular Weight¹

234.33

CAS

5090-90-4

• 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	0.5097		Relay (... Calculated Property
ΔfG°	-32.18	kJ/mol	Joback Calculated Property
ΔfH°gas	-359.77	kJ/mol	Relay (... Calculated Property
ΔfusH°	20.16	kJ/mol	Joback Calculated Property
ΔvapH°	92.91	kJ/mol	Relay (... Calculated Property
IE	9.13	eV	Relay (... Calculated Property
log10WS	-3.04		Relay (... Calculated Property
logPoct/wat	2.875		Crippen Calculated Property
McVol	199.330	ml/mol	McGowan Calculated Property
Pc	2216.62	kPa	Joback Calculated Property
Inp	[1864.20; 1864.20]
Inp	1864.20		NIST
Inp	1864.20		NIST
Tboil	570.20	K	Relay (... Calculated Property
Tc	819.55	K	Relay (... Calculated Property
Tfus	384.87	K	Relay (... Calculated Property
Vc	0.668	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[610.52; 711.93]	J/mol×K	[724.76; 943.96]
Cp,gas	610.52	J/mol×K	724.76	Joback Calculated Property
Cp,gas	629.22	J/mol×K	761.29	Joback Calculated Property
Cp,gas	647.05	J/mol×K	797.83	Joback Calculated Property
Cp,gas	664.12	J/mol×K	834.36	Joback Calculated Property
Cp,gas	680.55	J/mol×K	870.89	Joback Calculated Property
Cp,gas	696.45	J/mol×K	907.43	Joback Calculated Property
Cp,gas	711.93	J/mol×K	943.96	Joback Calculated Property

Similar Compounds

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

Sources

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

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