Chemical Properties of Cantharidin (CAS 56-25-7)

InChI

InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9+,10-

InChI Key

DHZBEENLJMYSHQ-XCVPVQRUSA-N

Formula

C10H12O4

SMILES

CC12C(=O)OC(=O)C1(C)C1CCC2O1

Molecular Weight¹

196.20

CAS

56-25-7

Other Names

• (1R,2S,3R,6S)-1,2-dimethyl-3,6-epoxycyclohexane-1,2-dicarboxylic anhydride
• 1,2-Dimethyl-3,6-epoxyperhydrophthalic anhydride
• 2,3-Dimethyl-7-oxabicyclo(2.2.1)heptane-2,3-dicarboxylic anhydride
• 4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-3a,7a-dimethyl-
• 4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-3a,7a-dimethyl-, (3aR,4S,7R,7aS)-rel-
• 4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-3a,7a-dimethyl-, (3a«alpha»,4«beta»,7«beta»,7a«alpha»)-
• 7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic anhydride, 2,3-dimethyl-
• CAN
• CAN [Alkaloid]
• Cantharides camphor
• Cantharidine
• Cantharone
• Hexahydro-3a,7a-dimethyl-4,7-epoxyisobenzofuran-1,3-dione
• Kantaridin
• Kantharidin
• NSC 61805
• exo-1,2-cis-Dimethyl-3,6-epoxyhexahydrophthalic anhydride

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• 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
ΔfusH°	18.49	kJ/mol	Joback Calculated Property
logPoct/wat	0.644		Crippen Calculated Property
McVol	134.060	ml/mol	McGowan Calculated Property
Inp	[1457.00; 1490.00]
Inp	1472.00		NIST
Inp	1468.00		NIST
Inp	1457.00		NIST
Inp	1490.00		NIST
Tfus	491.15	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, 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	[186.66; 520.75]	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			-1.66690e+02
Coefficient B			1.74734e+00
Coefficient C			-1.88450e-03
Coefficient D			8.24600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	186.66	J/mol×K	273.00	Calculated Property
Cp,gas	252.13	J/mol×K	353.78	Calculated Property
Cp,gas	304.43	J/mol×K	434.56	Calculated Property
Cp,gas	346.16	J/mol×K	515.33	Calculated Property
Cp,gas	379.94	J/mol×K	596.11	Calculated Property
Cp,gas	408.37	J/mol×K	676.89	Calculated Property
Cp,gas	434.05	J/mol×K	757.67	Calculated Property
Cp,gas	459.61	J/mol×K	838.44	Calculated Property
Cp,gas	487.64	J/mol×K	919.22	Calculated Property
Cp,gas	520.75	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Cantharidin.

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
• 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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