Chemical Properties of 3-Hepten-2-one (CAS 1119-44-4)

InChI

InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3/b6-5+

InChI Key

JHHZQADGLDKIPM-AATRIKPKSA-N

Formula

C7H12O

SMILES

CCCC=CC(C)=O

Molecular Weight¹

112.17

CAS

1119-44-4

Other Names

• Hept-3-en-2-one

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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	0.3768		Relay (1.0) Calculated Property
ΔfG°	-40.64	kJ/mol	Joback Calculated Property
ΔfH°gas	-227.81	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.69	kJ/mol	Joback Calculated Property
ΔvapH°	47.05	kJ/mol	Relay (1.0) Calculated Property
IE	9.39	eV	Relay (1.0) Calculated Property
logPoct/wat	1.932		Crippen Calculated Property
McVol	106.760	ml/mol	McGowan Calculated Property
Pc	3173.97	kPa	Joback Calculated Property
Inp	[940.00; 942.00]
Inp	942.00		NIST
Inp	940.00		NIST
Inp	942.00		NIST
Tboil	426.47	K	Relay (1.0) Calculated Property
Tc	613.43	K	Relay (1.0) Calculated Property
Tfus	219.76	K	Relay (1.0) Calculated Property
Vc	0.400	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[200.10; 258.95]	J/mol×K	[417.59; 603.10]
Cp,gas	200.10	J/mol×K	417.59	Joback Calculated Property
Cp,gas	211.15	J/mol×K	448.51	Joback Calculated Property
Cp,gas	221.68	J/mol×K	479.43	Joback Calculated Property
Cp,gas	231.70	J/mol×K	510.34	Joback Calculated Property
Cp,gas	241.24	J/mol×K	541.26	Joback Calculated Property
Cp,gas	250.32	J/mol×K	572.18	Joback Calculated Property
Cp,gas	258.95	J/mol×K	603.10	Joback Calculated Property
η	[0.0002491; 0.0038148]	Pa×s	[213.50; 417.59]
η	0.0038148	Pa×s	213.50	Joback Calculated Property
η	0.0017711	Pa×s	247.51	Joback Calculated Property
η	0.0009898	Pa×s	281.53	Joback Calculated Property
η	0.0006271	Pa×s	315.54	Joback Calculated Property
η	0.0004342	Pa×s	349.56	Joback Calculated Property
η	0.0003209	Pa×s	383.57	Joback Calculated Property
η	0.0002491	Pa×s	417.59	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Hepten-2-one.

Sources

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

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