Chemical Properties of (S)-Ethyl 3-methyl-5-((1S,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl)pentanoate (CAS 613673-55-5)

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/h16,18-19H,3,7-15H2,1-2,4-6H3/t16-,18-,19-,22-/m0/s1

InChI Key

HFJMFXMSXZVNBZ-FUOQNJDISA-N

Formula

C22H38O2

SMILES

C=C1CCC2C(C)(C)CCCC2(C)C1CCC(C)CC(=O)OCC

Molecular Weight¹

334.54

CAS

613673-55-5

• 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	0.6038		Relay (1.0) Calculated Property
ΔfG°	-2.22	kJ/mol	Joback Calculated Property
ΔfH°gas	-639.52	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.26	kJ/mol	Joback Calculated Property
ΔvapH°	94.79	kJ/mol	Relay (1.0) Calculated Property
IE	8.73	eV	Relay (1.0) Calculated Property
log10WS	-5.57		Relay (1.0) Calculated Property
logPoct/wat	6.155		Crippen Calculated Property
McVol	302.260	ml/mol	McGowan Calculated Property
Pc	1211.51	kPa	Joback Calculated Property
Inp	[2300.00; 2300.00]
Inp	2300.00		NIST
Inp	2300.00		NIST
Tboil	624.70	K	Relay (1.0) Calculated Property
Tc	846.59	K	Relay (1.0) Calculated Property
Tfus	305.64	K	Relay (1.0) Calculated Property
Vc	1.038	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[987.82; 1131.34]	J/mol×K	[799.47; 1009.15]
Cp,gas	987.82	J/mol×K	799.47	Joback Calculated Property
Cp,gas	1012.43	J/mol×K	834.42	Joback Calculated Property
Cp,gas	1036.50	J/mol×K	869.36	Joback Calculated Property
Cp,gas	1060.22	J/mol×K	904.31	Joback Calculated Property
Cp,gas	1083.81	J/mol×K	939.26	Joback Calculated Property
Cp,gas	1107.44	J/mol×K	974.20	Joback Calculated Property
Cp,gas	1131.34	J/mol×K	1009.15	Joback Calculated Property

Similar Compounds

Find more compounds similar to (S)-Ethyl 3-methyl-5-((1S,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl)pentanoate.

Sources

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

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