Chemical Properties of Car-2-en-4-one

InChI

InChI=1S/C10H14O/c1-6-4-7-8(5-9(6)11)10(7,2)3/h4,7-8H,5H2,1-3H3

InChI Key

CTZWGIMYGKDLPH-UHFFFAOYSA-N

Formula

C10H14O

SMILES

CC1=CC2C(CC1=O)C2(C)C

Molecular Weight¹

150.22

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-99.60	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	10.94	kJ/mol	Joback Calculated Property
ΔvapH°	59.57	kJ/mol	Relay (1.0) Calculated Property
IE	9.20	eV	Relay (1.0) Calculated Property
logPoct/wat	2.178		Crippen Calculated Property
McVol	127.310	ml/mol	McGowan Calculated Property
Inp	[1215.00; 1244.00]
Inp	1215.00		NIST
Inp	1244.00		NIST
Inp	1215.00		NIST
I	[1693.00; 1724.00]
I	1693.00		NIST
I	1724.00		NIST
I	1693.00		NIST
Tboil	475.20	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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	[166.63; 475.27]	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			-9.73500e+01
Coefficient B			1.22766e+00
Coefficient C			-1.06764e-03
Coefficient D			4.12600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	166.63	J/mol×K	273.00	Calculated Property
Cp,gas	221.61	J/mol×K	353.78	Calculated Property
Cp,gas	268.38	J/mol×K	434.56	Calculated Property
Cp,gas	308.24	J/mol×K	515.33	Calculated Property
Cp,gas	342.49	J/mol×K	596.11	Calculated Property
Cp,gas	372.43	J/mol×K	676.89	Calculated Property
Cp,gas	399.38	J/mol×K	757.67	Calculated Property
Cp,gas	424.63	J/mol×K	838.44	Calculated Property
Cp,gas	449.49	J/mol×K	919.22	Calculated Property
Cp,gas	475.27	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Car-2-en-4-one.

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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