Chemical Properties of 1-{Bicyclo[2.2.1]heptan-2-yl}ethanone (CAS 109583-34-8)

InChI

InChI=1S/C9H14O/c1-6(10)9-5-7-2-3-8(9)4-7/h7-9H,2-5H2,1H3

InChI Key

NDZIFIKZHLSCFR-UHFFFAOYSA-N

Formula

C9H14O

SMILES

CC(=O)C1CC2CCC1C2

Molecular Weight¹

138.21

CAS

109583-34-8

Other Names

• Methyl norbornyl ketone

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-244.14	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.91	kJ/mol	Joback Calculated Property
ΔvapH°	56.45	kJ/mol	Relay (1.0) Calculated Property
IE	9.13	eV	Relay (1.0) Calculated Property
logPoct/wat	2.012		Crippen Calculated Property
McVol	117.520	ml/mol	McGowan Calculated Property
Inp	[1078.00; 1078.00]
Inp	1078.00		NIST
Inp	1078.00		NIST
Tboil	468.85	K	Relay (1.0) Calculated Property
Tfus	300.65	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[147.82; 440.58]	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			-9.76000e+01
Coefficient B			1.09652e+00
Coefficient C			-7.85700e-04
Coefficient D			2.27360e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	147.82	J/mol×K	273.00	Calculated Property
Cp,gas	202.05	J/mol×K	353.78	Calculated Property
Cp,gas	249.19	J/mol×K	434.56	Calculated Property
Cp,gas	289.93	J/mol×K	515.33	Calculated Property
Cp,gas	325.01	J/mol×K	596.11	Calculated Property
Cp,gas	355.14	J/mol×K	676.89	Calculated Property
Cp,gas	381.05	J/mol×K	757.67	Calculated Property
Cp,gas	403.44	J/mol×K	838.44	Calculated Property
Cp,gas	423.05	J/mol×K	919.22	Calculated Property
Cp,gas	440.58	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0014655; 0.0008466]	Pa×s	[269.24; 478.19]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-7.78123e+00
Coefficient B			3.38070e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			269.24
Temperature range, max.			478.19
η	0.0014655	Pa×s	269.24	Calculated Property
η	0.0013264	Pa×s	292.46	Calculated Property
η	0.0012183	Pa×s	315.67	Calculated Property
η	0.0011321	Pa×s	338.89	Calculated Property
η	0.0010620	Pa×s	362.11	Calculated Property
η	0.0010039	Pa×s	385.32	Calculated Property
η	0.0009551	Pa×s	408.54	Calculated Property
η	0.0009135	Pa×s	431.75	Calculated Property
η	0.0008777	Pa×s	454.97	Calculated Property
η	0.0008466	Pa×s	478.19	Calculated Property

Similar Compounds

Find more compounds similar to 1-{Bicyclo[2.2.1]heptan-2-yl}ethanone.

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

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