Chemical Properties of «alpha»-Santonin (CAS 481-06-1)

InChI

InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1

InChI Key

XJHDMGJURBVLLE-BOCCBSBMSA-N

Formula

C15H18O3

SMILES

CC1=C2C3OC(=O)C(C)C3CCC2(C)C=CC1=O

Molecular Weight¹

246.30

CAS

481-06-1

Other Names

• (-)-Santonin
• (-)-Santonine
• (-)-«alpha»-Santonin
• (3S,3aS,5aS,9bS)-2,3,3a,4,5,5a,8,9b-octahydro-3,5a,9-trimethylnaphtho[1,2-b]furan-2,8-dione
• 1,2,3,4,4a,7-Hexahydro-1-hydroxy-«alpha», 4a,8-trimethyl-7-oxo-2-naphthaleneacetic acid «gamma»-lactone
• 11-Epiisoeusantona-1,4-dienic acid, 6«alpha»-hydroxy-3-oxo-, «gamma»-lactone
• Eudesma-1,4-dien-12-oic acid, 6«alpha»-hydroxy-3-oxo-, «gamma»-lactone, (11S)-
• NSC 4900
• Naphtho(1,2-b)furan-2,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-, (3S,3aS,5aS,9bS)-
• Naphtho[1,2-b]furan-2,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-, [3S-(3«alpha»,3a«alpha»,5a«beta»,9b«beta»)]-
• Santonin
• Santoninic anhydride
• Semenen
• [3S-(3«alpha»,3a«alpha»,5a«beta»,9b«beta»)]-3a,5,5a,9b-Tetrahydro-3,5a,9-trimethylnaphtho[1,2-b]furan-2,8(3H,4H)dione
• l-«alpha»-Santonin

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-7884.30 ± 2.30	kJ/mol	NIST
ΔfH°solid	-590.90 ± 2.30	kJ/mol	NIST
ΔfusH°	25.13	kJ/mol	Joback Calculated Property
log10WS	[-3.09; -3.09]
log10WS	-3.09		Aq. Solubility Prediction
log10WS	-3.09		Estimated Solubility
logPoct/wat	2.420		Crippen Calculated Property
McVol	190.040	ml/mol	McGowan Calculated Property
Inp	2117.00		NIST
Tfus	448.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[256.77; 688.51]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.09770e+02
Coefficient B			1.67366e+00
Coefficient C			-1.33908e-03
Coefficient D			4.63700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	256.77	J/mol×K	273.00	Calculated Property
Cp,gas	335.27	J/mol×K	353.78	Calculated Property
Cp,gas	402.71	J/mol×K	434.56	Calculated Property
Cp,gas	460.57	J/mol×K	515.33	Calculated Property
Cp,gas	510.30	J/mol×K	596.11	Calculated Property
Cp,gas	553.38	J/mol×K	676.89	Calculated Property
Cp,gas	591.28	J/mol×K	757.67	Calculated Property
Cp,gas	625.46	J/mol×K	838.44	Calculated Property
Cp,gas	657.38	J/mol×K	919.22	Calculated Property
Cp,gas	688.51	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to «alpha»-Santonin.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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