Chemical Properties of (-)-Spathulenol (CAS 77171-55-2)

InChI

InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11?,12-,13?,15-/m0/s1

InChI Key

FRMCCTDTYSRUBE-MLNWTNLKSA-N

Formula

C15H24O

SMILES

C=C1CCC2C(C3C1CCC3(C)O)C2(C)C

Molecular Weight¹

220.35

CAS

77171-55-2

Other Names

• (1aS,4aS,7R,7aS,7bS)-1,1,7-Trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulen-7-ol
• 1H-Cycloprop[e]azulen-7-ol, decahydro-1,1,7-trimethyl-4-methylene-, [1aS-(1a«alpha»,4a«alpha»,7«beta»)]
• Ent-Spathulenol
• (-)-ent-Spathulenol
• 1H-Cycloprop[e]azulen-7-ol, decahydro-1,1,7-trimethyl-4-methylene-, *1aS-(1a«alpha»,4a«alpha»,7«beta»
• «beta»-Spathulenol

• 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	0.5042		Relay (... Calculated Property
ΔfG°	115.62	kJ/mol	Joback Calculated Property
ΔfH°gas	-246.18	kJ/mol	Relay (... Calculated Property
ΔfusH°	18.36	kJ/mol	Joback Calculated Property
ΔvapH°	86.99	kJ/mol	Relay (... Calculated Property
IE	8.69	eV	Relay (... Calculated Property
log10WS	-4.05		Relay (... Calculated Property
logPoct/wat	3.386		Crippen Calculated Property
McVol	191.200	ml/mol	McGowan Calculated Property
Pc	2233.41	kPa	Joback Calculated Property
Inp	[1572.00; 1619.00]
Inp	1576.00		NIST
Inp	1572.00		NIST
Inp	Outlier 1619.00		NIST
Inp	1572.00		NIST
Inp	1582.00		NIST
Inp	1577.00		NIST
Inp	1578.00		NIST
Inp	1582.00		NIST
Tboil	556.73	K	Relay (... Calculated Property
Tc	807.85	K	Relay (... Calculated Property
Tfus	370.72	K	Relay (... Calculated Property
Vc	0.676	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[575.53; 681.62]	J/mol×K	[649.17; 856.86]
Cp,gas	575.53	J/mol×K	649.17	Joback Calculated Property
Cp,gas	594.60	J/mol×K	683.79	Joback Calculated Property
Cp,gas	612.82	J/mol×K	718.40	Joback Calculated Property
Cp,gas	630.40	J/mol×K	753.02	Joback Calculated Property
Cp,gas	647.59	J/mol×K	787.63	Joback Calculated Property
Cp,gas	664.58	J/mol×K	822.25	Joback Calculated Property
Cp,gas	681.62	J/mol×K	856.86	Joback Calculated Property

Similar Compounds

Find more compounds similar to (-)-Spathulenol.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.