Chemical Properties of (S)-Ethyl 3-methyl-5-((4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)pentanoate (CAS 170868-96-9)

InChI

InChI=1S/C22H38O2/c1-7-24-20(23)15-16(2)9-11-18-17(3)10-12-19-21(4,5)13-8-14-22(18,19)6/h16,19H,7-15H2,1-6H3/t16-,19-,22+/m0/s1

InChI Key

DLCQYCQEAHRTEG-XWFZLUIHSA-N

Formula

C22H38O2

SMILES

CCOC(=O)CC(C)CCC1=C(C)CCC2C(C)(C)CCCC12C

Molecular Weight¹

334.54

CAS

170868-96-9

• 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	0.6043		Relay (1.0) Calculated Property
ΔfG°	-36.89	kJ/mol	Joback Calculated Property
ΔfH°gas	-622.39	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.79	kJ/mol	Joback Calculated Property
ΔvapH°	94.72	kJ/mol	Relay (1.0) Calculated Property
IE	8.05	eV	Relay (1.0) Calculated Property
log10WS	-5.30		Relay (1.0) Calculated Property
logPoct/wat	6.299		Crippen Calculated Property
McVol	302.260	ml/mol	McGowan Calculated Property
Pc	1228.56	kPa	Joback Calculated Property
Inp	[2310.60; 2310.60]
Inp	2310.60		NIST
Inp	2310.60		NIST
Tboil	613.92	K	Relay (1.0) Calculated Property
Tc	843.50	K	Relay (1.0) Calculated Property
Tfus	312.78	K	Relay (1.0) Calculated Property
Vc	1.052	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[986.78; 1130.71]	J/mol×K	[814.10; 1025.66]
Cp,gas	986.78	J/mol×K	814.10	Joback Calculated Property
Cp,gas	1011.06	J/mol×K	849.36	Joback Calculated Property
Cp,gas	1034.95	J/mol×K	884.62	Joback Calculated Property
Cp,gas	1058.65	J/mol×K	919.88	Joback Calculated Property
Cp,gas	1082.37	J/mol×K	955.14	Joback Calculated Property
Cp,gas	1106.33	J/mol×K	990.40	Joback Calculated Property
Cp,gas	1130.71	J/mol×K	1025.66	Joback Calculated Property

Similar Compounds

Find more compounds similar to (S)-Ethyl 3-methyl-5-((4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)pentanoate.

Sources

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

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