Chemical Properties of (3R,3aR,5S,6R,7aR)-3,6,7,7-Tetramethyloctahydro-3a,6-ethanoinden-5-ol (CAS 50657-30-2)

InChI

InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)14(4)7-8-15(10,11)9-12(14)16/h10-12,16H,5-9H2,1-4H3

InChI Key

CSTOJISGDOIIDQ-UHFFFAOYSA-N

Formula

C15H26O

SMILES

CC1CCC2C13CCC(C)(C(O)C3)C2(C)C

Molecular Weight¹

222.37

CAS

50657-30-2

• 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	0.4734		Relay (... Calculated Property
ΔfG°	57.05	kJ/mol	Joback Calculated Property
ΔfH°gas	-273.29	kJ/mol	Relay (... Calculated Property
ΔfusH°	13.22	kJ/mol	Joback Calculated Property
ΔvapH°	90.53	kJ/mol	Relay (... Calculated Property
IE	8.80	eV	Relay (... Calculated Property
log10WS	-3.96		Relay (... Calculated Property
logPoct/wat	3.610		Crippen Calculated Property
McVol	195.500	ml/mol	McGowan Calculated Property
Pc	2289.32	kPa	Joback Calculated Property
Inp	[1598.80; 1615.00]
Inp	1598.80		NIST
Inp	1615.00		NIST
Inp	1598.80		NIST
Inp	1615.00		NIST
Tboil	551.50	K	Relay (... Calculated Property
Tc	826.42	K	Relay (... Calculated Property
Tfus	477.20	K	Relay (... Calculated Property
Vc	0.691	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[595.75; 710.84]	J/mol×K	[650.25; 863.66]
Cp,gas	595.75	J/mol×K	650.25	Joback Calculated Property
Cp,gas	615.74	J/mol×K	685.82	Joback Calculated Property
Cp,gas	634.97	J/mol×K	721.39	Joback Calculated Property
Cp,gas	653.76	J/mol×K	756.96	Joback Calculated Property
Cp,gas	672.45	J/mol×K	792.52	Joback Calculated Property
Cp,gas	691.37	J/mol×K	828.09	Joback Calculated Property
Cp,gas	710.84	J/mol×K	863.66	Joback Calculated Property

Similar Compounds

Find more compounds similar to (3R,3aR,5S,6R,7aR)-3,6,7,7-Tetramethyloctahydro-3a,6-ethanoinden-5-ol.

Sources

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

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