Chemical Properties of 2-Cyclopenten-1-one, 3-methyl- (CAS 2758-18-1)

InChI

InChI=1S/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3

InChI Key

CHCCBPDEADMNCI-UHFFFAOYSA-N

Formula

C6H8O

SMILES

CC1=CC(=O)CC1

Molecular Weight¹

96.13

CAS

2758-18-1

Other Names

• 1-Methyl-1-cyclopenten-3-one
• 1-methyl-2-cyclopenten-3-one
• 3-Methyl-2-cyclopentenone
• 3-methyl-2-cyclopenten-1-one
• 3-methylcyclopent-2-enone

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• 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.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	4.50	kJ/mol	Joback Calculated Property
IE	9.42	eV	Relay (1.0) Calculated Property
log10WS	-0.27		Relay (1.0) Calculated Property
logPoct/wat	1.296		Crippen Calculated Property
McVol	81.810	ml/mol	McGowan Calculated Property
Inp	[154.17; 976.00]
Inp	923.00		NIST
Inp	923.00		NIST
Inp	973.00		NIST
Inp	969.00		NIST
Inp	920.00		NIST
Inp	923.00		NIST
Inp	935.00		NIST
Inp	976.00		NIST
Inp	973.00		NIST
Inp	975.00		NIST
Inp	Outlier 154.17		NIST
Inp	Outlier 154.17		NIST
I	[1498.00; 1513.00]
I	1498.00		NIST
I	1513.00		NIST
I	1501.00		NIST
I	1513.00		NIST
I	1507.00		NIST
I	1500.00		NIST
I	1506.00		NIST
Tboil	430.70	K	NIST
Tfus	230.34	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[151.47; 211.11]	J/mol×K	[428.59; 650.56]
Cp,gas	151.47	J/mol×K	428.59	Joback Calculated Property
Cp,gas	162.58	J/mol×K	465.59	Joback Calculated Property
Cp,gas	173.22	J/mol×K	502.58	Joback Calculated Property
Cp,gas	183.40	J/mol×K	539.58	Joback Calculated Property
Cp,gas	193.10	J/mol×K	576.57	Joback Calculated Property
Cp,gas	202.34	J/mol×K	613.57	Joback Calculated Property
Cp,gas	211.11	J/mol×K	650.56	Joback Calculated Property
ΔvapH	52.40	kJ/mol	298.15	Energetic vs structural study of two biomass degradation derivatives: 2-Cyclopentenone and 3-methyl-2-cyclopentenone

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to 2-Cyclopenten-1-one, 3-methyl-.

Mixtures

• Ethyl Acetate + 2-Cyclopenten-1-one, 3-methyl- + Water
• Propane, 2-methoxy-2-methyl- + 2-Cyclopenten-1-one, 3-methyl- + Water

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
• Energetic vs structural study of two biomass degradation derivatives: 2-Cyclopentenone and 3-methyl-2-cyclopentenone
• Liquid-Liquid Equilibria for the Ternary Systems Water + 3-Methyl-2-cyclopentenone with Ethyl Acetate or Methyl tert-Butyl Ether at 293.2 K
• 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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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