Chemical Properties of (2R,3R,4aR,5S,8aS)-2-Hydroxy-4a,5-dimethyl-3-(prop-1-en-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1(8aH)-one (CAS 5090-89-1)

InChI

InChI=1S/C15H22O2/c1-9(2)11-8-15(4)10(3)6-5-7-12(15)14(17)13(11)16/h5,7,10-13,16H,1,6,8H2,2-4H3

InChI Key

UALVHXGADCCBEW-UHFFFAOYSA-N

Formula

C15H22O2

SMILES

C=C(C)C1CC2(C)C(C)CC=CC2C(=O)C1O

Molecular Weight¹

234.33

CAS

5090-89-1

• 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	0.4712		Relay (... Calculated Property
ΔfG°	-30.26	kJ/mol	Joback Calculated Property
ΔfH°gas	-369.91	kJ/mol	Relay (... Calculated Property
ΔfusH°	21.62	kJ/mol	Joback Calculated Property
ΔvapH°	91.90	kJ/mol	Relay (... Calculated Property
IE	8.92	eV	Relay (... Calculated Property
log10WS	-2.90		Relay (... Calculated Property
logPoct/wat	2.731		Crippen Calculated Property
McVol	199.330	ml/mol	McGowan Calculated Property
Pc	2179.52	kPa	Joback Calculated Property
Inp	[1776.50; 1776.50]
Inp	1776.50		NIST
Inp	1776.50		NIST
Tboil	572.35	K	Relay (... Calculated Property
Tc	809.40	K	Relay (... Calculated Property
Tfus	428.80	K	Relay (... Calculated Property
Vc	0.652	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[613.50; 717.16]	J/mol×K	[715.11; 933.51]
Cp,gas	613.50	J/mol×K	715.11	Joback Calculated Property
Cp,gas	632.77	J/mol×K	751.51	Joback Calculated Property
Cp,gas	651.09	J/mol×K	787.91	Joback Calculated Property
Cp,gas	668.58	J/mol×K	824.31	Joback Calculated Property
Cp,gas	685.35	J/mol×K	860.71	Joback Calculated Property
Cp,gas	701.50	J/mol×K	897.11	Joback Calculated Property
Cp,gas	717.16	J/mol×K	933.51	Joback Calculated Property

Similar Compounds

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

Sources

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

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