Chemical Properties of 3-Cyclohepten-1-one (CAS 1121-64-8)

InChI

InChI=1S/C7H10O/c8-7-5-3-1-2-4-6-7/h1,3H,2,4-6H2

InChI Key

PKTLJWUNHIKVME-UHFFFAOYSA-N

Formula

C7H10O

SMILES

O=C1CC=CCCC1

Molecular Weight¹

110.15

CAS

1121-64-8

Other Names

• 3-Cycloheptenone

• ω : Acentric Factor.
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.2948		Relay (1.0) Calculated Property
ΔfH°gas	-140.61	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	3.28	kJ/mol	Joback Calculated Property
ΔvapH°	49.59	kJ/mol	Relay (1.0) Calculated Property
IE	9.14	eV	NIST
logPoct/wat	1.686		Crippen Calculated Property
McVol	95.900	ml/mol	McGowan Calculated Property
Pc	4130.29	kPa	Joback Calculated Property
Inp	[821.00; 826.00]
Inp	821.00		NIST
Inp	826.00		NIST
Tboil	449.36	K	Relay (1.0) Calculated Property
Tc	673.97	K	Relay (1.0) Calculated Property
Tfus	276.34	K	Relay (1.0) Calculated Property
Vc	0.319	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, 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	[108.60; 328.49]	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			-3.59300e+01
Coefficient B			5.83500e-01
Coefficient C			-1.90280e-04
Coefficient D			-2.88000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	108.60	J/mol×K	273.00	Calculated Property
Cp,gas	145.41	J/mol×K	353.78	Calculated Property
Cp,gas	179.34	J/mol×K	434.56	Calculated Property
Cp,gas	210.29	J/mol×K	515.33	Calculated Property
Cp,gas	238.18	J/mol×K	596.11	Calculated Property
Cp,gas	262.92	J/mol×K	676.89	Calculated Property
Cp,gas	284.41	J/mol×K	757.67	Calculated Property
Cp,gas	302.56	J/mol×K	838.44	Calculated Property
Cp,gas	317.29	J/mol×K	919.22	Calculated Property
Cp,gas	328.49	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Cyclohepten-1-one.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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