Chemical Properties of 3-Octen-2-one (CAS 1669-44-9)

InChI

InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3

InChI Key

ZCFOBLITZWHNNC-UHFFFAOYSA-N

Formula

C8H14O

SMILES

CCCCC=CC(C)=O

Molecular Weight¹

126.20

CAS

1669-44-9

Other Names

• 3-Oct-3-en-2-one
• oct-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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : 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	0.4192		Relay (1.0) Calculated Property
ΔfG°	-32.22	kJ/mol	Joback Calculated Property
ΔfH°gas	-248.97	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.28	kJ/mol	Joback Calculated Property
ΔvapH°	51.22	kJ/mol	Relay (1.0) Calculated Property
IE	9.40	eV	Relay (1.0) Calculated Property
log10WS	-2.12		Relay (1.0) Calculated Property
logPoct/wat	2.322		Crippen Calculated Property
McVol	120.850	ml/mol	McGowan Calculated Property
Pc	2856.62	kPa	Joback Calculated Property
Inp	[1011.00; 1053.00]
Inp	1013.00		NIST
Inp	1013.00		NIST
Inp	1035.00		NIST
Inp	1019.00		NIST
Inp	1020.00		NIST
Inp	1026.00		NIST
Inp	1046.00		NIST
Inp	1053.00		NIST
Inp	1015.00		NIST
Inp	1014.00		NIST
Inp	1043.00		NIST
Inp	1040.00		NIST
Inp	1040.00		NIST
Inp	1048.00		NIST
Inp	1037.00		NIST
Inp	1013.00		NIST
Inp	1023.00		NIST
Inp	1043.00		NIST
Inp	1038.00		NIST
Inp	1016.00		NIST
Inp	1011.00		NIST
Inp	1015.00		NIST
Inp	1018.00		NIST
Inp	1036.00		NIST
Inp	1042.00		NIST
Inp	1040.00		NIST
Inp	1040.00		NIST
Inp	1042.00		NIST
Inp	1037.00		NIST
Inp	1014.00		NIST
Inp	1036.00		NIST
Inp	1016.00		NIST
Inp	1040.00		NIST
Inp	1043.00		NIST
Inp	1018.00		NIST
Inp	1036.00		NIST
Inp	1037.00		NIST
Inp	1013.00		NIST
Inp	1026.00		NIST
Ip	[1363.00; 1440.00]
Ip	1408.00		NIST
Ip	1415.00		NIST
Ip	1408.00		NIST
Ip	1411.00		NIST
Ip	1411.00		NIST
Ip	1411.00		NIST
Ip	Outlier 1440.00		NIST
Ip	1412.00		NIST
Ip	1412.00		NIST
Ip	1408.00		NIST
Ip	1414.00		NIST
Ip	1408.00		NIST
Ip	1429.00		NIST
Ip	1410.00		NIST
Ip	Outlier 1363.00		NIST
Ip	1416.00		NIST
Ip	1390.00		NIST
Ip	1388.00		NIST
Ip	1416.00		NIST
Ip	1416.00		NIST
Ip	1416.00		NIST
Ip	1415.00		NIST
Ip	1408.00		NIST
Ip	1411.00		NIST
Ip	1416.00		NIST
Tboil	446.09	K	Relay (1.0) Calculated Property
Tc	634.66	K	Relay (1.0) Calculated Property
Tfus	222.45	K	Relay (1.0) Calculated Property
Vc	0.451	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[162.11; 390.49]	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			-1.12070e+01
Coefficient B			7.55840e-01
Coefficient C			-4.76500e-04
Coefficient D			1.22360e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	162.11	J/mol×K	273.00	Calculated Property
Cp,gas	201.97	J/mol×K	353.78	Calculated Property
Cp,gas	237.31	J/mol×K	434.56	Calculated Property
Cp,gas	268.50	J/mol×K	515.33	Calculated Property
Cp,gas	295.95	J/mol×K	596.11	Calculated Property
Cp,gas	320.04	J/mol×K	676.89	Calculated Property
Cp,gas	341.15	J/mol×K	757.67	Calculated Property
Cp,gas	359.67	J/mol×K	838.44	Calculated Property
Cp,gas	375.99	J/mol×K	919.22	Calculated Property
Cp,gas	390.49	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0040418; 0.0002505]	Pa×s	[224.77; 437.31]	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			-1.12331e+01
Coefficient B			1.28615e+03
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.			224.77
Temperature range, max.			437.31
η	0.0040418	Pa×s	224.77	Calculated Property
η	0.0023459	Pa×s	248.39	Calculated Property
η	0.0014965	Pa×s	272.00	Calculated Property
η	0.0010257	Pa×s	295.62	Calculated Property
η	0.0007434	Pa×s	319.23	Calculated Property
η	0.0005633	Pa×s	342.85	Calculated Property
η	0.0004423	Pa×s	366.46	Calculated Property
η	0.0003576	Pa×s	390.08	Calculated Property
η	0.0002963	Pa×s	413.69	Calculated Property
η	0.0002505	Pa×s	437.31	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[329.66; 497.19]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.32660e+01
Coefficient B			-3.44271e+03
Coefficient C			-6.43930e+01
Temperature range, min.			329.66
Temperature range, max.			497.19
Pvap	1.33	kPa	329.66	Calculated Property
Pvap	3.12	kPa	348.27	Calculated Property
Pvap	6.59	kPa	366.89	Calculated Property
Pvap	12.74	kPa	385.50	Calculated Property
Pvap	22.92	kPa	404.12	Calculated Property
Pvap	38.81	kPa	422.73	Calculated Property
Pvap	62.37	kPa	441.35	Calculated Property
Pvap	95.85	kPa	459.96	Calculated Property
Pvap	141.74	kPa	478.58	Calculated Property
Pvap	202.65	kPa	497.19	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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