Chemical Properties of Costunolide (CAS 553-21-9)

InChI

InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5-,11-9-

InChI Key

HRYLQFBHBWLLLL-GYIATTAWSA-N

Formula

C15H20O2

SMILES

C=C1C(=O)OC2C=C(C)CCC=C(C)CCC12

Molecular Weight¹

232.32

CAS

553-21-9

Other Names

• Germacra-1(10),4,11(13)-trien-12-oic acid, 6«alpha»-hydroxy-, «gamma»-lactone, (E,E)-
• Cyclodeca[b]furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylene-, [3aS-(3aR*,6E,10E,11aS*)]-
• Costunolid
• Costus lactone
• (E,E)-6-«alpha»-Hydroxygermacra-1(10),4,11(13)-trien-12-oic acid «gamma»-lactone
• 6,10-Dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2(3H)-one-, (3aS,6E,10E,11aR)-
• NSC 106404

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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, Log10 of Water solubility in mol/l 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	[257.34; 669.08]	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			-4.49800e+01
Coefficient B			1.27934e+00
Coefficient C			-6.54080e-04
Coefficient D			8.88000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	257.34	J/mol×K	273.00	Calculated Property
Cp,gas	329.69	J/mol×K	353.78	Calculated Property
Cp,gas	394.74	J/mol×K	434.56	Calculated Property
Cp,gas	452.76	J/mol×K	515.33	Calculated Property
Cp,gas	504.03	J/mol×K	596.11	Calculated Property
Cp,gas	548.85	J/mol×K	676.89	Calculated Property
Cp,gas	587.48	J/mol×K	757.67	Calculated Property
Cp,gas	620.20	J/mol×K	838.44	Calculated Property
Cp,gas	647.31	J/mol×K	919.22	Calculated Property
Cp,gas	669.08	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0017916; 0.0002621]	Pa×s	[359.66; 605.85]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.10549e+01
Coefficient B			1.70127e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			359.66
Temperature range, max.			605.85
η	0.0017916	Pa×s	359.66	Calculated Property
η	0.0012824	Pa×s	387.01	Calculated Property
η	0.0009594	Pa×s	414.37	Calculated Property
η	0.0007440	Pa×s	441.72	Calculated Property
η	0.0005944	Pa×s	469.08	Calculated Property
η	0.0004867	Pa×s	496.43	Calculated Property
η	0.0004069	Pa×s	523.79	Calculated Property
η	0.0003463	Pa×s	551.14	Calculated Property
η	0.0002993	Pa×s	578.50	Calculated Property
η	0.0002621	Pa×s	605.85	Calculated Property

Similar Compounds

Find more compounds similar to Costunolide.

Sources

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

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