Chemical Properties of Cyclocitral, 2,3-epoxy

InChI

InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)10(8,7-11)12-9/h7H,4-6H2,1-3H3

InChI Key

GQFVNWGJQXEELI-UHFFFAOYSA-N

Formula

C10H16O2

SMILES

CC1(C)CCCC2(C)OC12C=O

Molecular Weight¹

168.24

• 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	8.27	kJ/mol	Joback Calculated Property
logPoct/wat	1.923		Crippen Calculated Property
McVol	137.480	ml/mol	McGowan Calculated Property
Inp	[1100.00; 1100.00]
Inp	1100.00		NIST
Inp	1100.00		NIST

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	[178.60; 535.44]	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			-2.27120e+02
Coefficient B			2.06676e+00
Coefficient C			-2.43570e-03
Coefficient D			1.13150e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	178.60	J/mol×K	273.00	Calculated Property
Cp,gas	249.31	J/mol×K	353.78	Calculated Property
Cp,gas	303.90	J/mol×K	434.56	Calculated Property
Cp,gas	345.96	J/mol×K	515.33	Calculated Property
Cp,gas	379.06	J/mol×K	596.11	Calculated Property
Cp,gas	406.78	J/mol×K	676.89	Calculated Property
Cp,gas	432.70	J/mol×K	757.67	Calculated Property
Cp,gas	460.40	J/mol×K	838.44	Calculated Property
Cp,gas	493.45	J/mol×K	919.22	Calculated Property
Cp,gas	535.44	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Cyclocitral, 2,3-epoxy.

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

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.
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