Chemical Properties of 4-Epipallensin (CAS 1275525-60-4)

InChI

InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3

InChI Key

NGPDZEACIWDCKX-UHFFFAOYSA-N

Formula

C15H20O4

SMILES

CC1C(=O)OC2C1CCC1(C)C(=O)C=CC(C)(O)C21

Molecular Weight¹

264.32

CAS

1275525-60-4

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	24.62	kJ/mol	Joback Calculated Property
log10WS	-2.34		Relay (1.0) Calculated Property
logPoct/wat	1.470		Crippen Calculated Property
McVol	200.210	ml/mol	McGowan Calculated Property
Inp	[2159.70; 2159.70]
Inp	2159.70		NIST
Inp	2159.70		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 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	[271.25; 765.21]	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			-1.78970e+02
Coefficient B			2.12156e+00
Coefficient C			-1.93808e-03
Coefficient D			7.60700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	271.25	J/mol×K	273.00	Calculated Property
Cp,gas	362.71	J/mol×K	353.78	Calculated Property
Cp,gas	439.41	J/mol×K	434.56	Calculated Property
Cp,gas	503.75	J/mol×K	515.33	Calculated Property
Cp,gas	558.16	J/mol×K	596.11	Calculated Property
Cp,gas	605.02	J/mol×K	676.89	Calculated Property
Cp,gas	646.76	J/mol×K	757.67	Calculated Property
Cp,gas	685.76	J/mol×K	838.44	Calculated Property
Cp,gas	724.44	J/mol×K	919.22	Calculated Property
Cp,gas	765.21	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 4-Epipallensin.

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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