Chemical Properties of 1-(1,2,2-Trimethylcyclopent-1-yl)-pentan-1,4-dione

InChI

InChI=1S/C13H22O2/c1-10(14)6-7-11(15)13(4)9-5-8-12(13,2)3/h5-9H2,1-4H3

InChI Key

XKYXMUWTRPUUIL-UHFFFAOYSA-N

Formula

C13H22O2

SMILES

CC(=O)CCC(=O)C1(C)CCCC1(C)C

Molecular Weight¹

210.31

• 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_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	15.03	kJ/mol	Joback Calculated Property
logPoct/wat	3.141		Crippen Calculated Property
McVol	186.310	ml/mol	McGowan Calculated Property
Inp	[1492.00; 1492.00]
Inp	1492.00		NIST
Inp	1492.00		NIST
Tboil	531.69	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[244.29; 672.66]	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			-1.48738e+02
Coefficient B			1.87188e+00
Coefficient C			-1.78320e-03
Coefficient D			7.32720e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	244.29	J/mol×K	273.00	Calculated Property
Cp,gas	322.75	J/mol×K	353.78	Calculated Property
Cp,gas	388.09	J/mol×K	434.56	Calculated Property
Cp,gas	442.62	J/mol×K	515.33	Calculated Property
Cp,gas	488.66	J/mol×K	596.11	Calculated Property
Cp,gas	528.54	J/mol×K	676.89	Calculated Property
Cp,gas	564.55	J/mol×K	757.67	Calculated Property
Cp,gas	599.04	J/mol×K	838.44	Calculated Property
Cp,gas	634.30	J/mol×K	919.22	Calculated Property
Cp,gas	672.66	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1-(1,2,2-Trimethylcyclopent-1-yl)-pentan-1,4-dione.

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