Chemical Properties of 3,5-Octadien-2-one, (E,E)- (CAS 30086-02-3)

InChI

InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4+,7-6+

InChI Key

LWRKMRFJEUFXIB-YTXTXJHMSA-N

Formula

C8H12O

SMILES

CCC=CC=CC(C)=O

Molecular Weight¹

124.18

CAS

30086-02-3

Other Names

• (3E,5E)-3,5-Octadien-2-one
• 3,5-(E,E)-Octadien-2-one
• (E)-3,(E)-5-Octadien-2-one
• (E,E)-3,5-Octadien-2-one
• (E,E)-Octa-3,5-dien-2-one
• Octa-3(E),5(E)-dien-2-one
• trans-3,trans-5-Octadien-2-one
• trans,trans-3,5-Octadien-2-one
• (E,E) 3,5-Octadiene-2-one

• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical 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	-178.14	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.48	kJ/mol	Joback Calculated Property
ΔvapH°	51.15	kJ/mol	Relay (1.0) Calculated Property
IE	8.65	eV	Relay (1.0) Calculated Property
logPoct/wat	2.098		Crippen Calculated Property
McVol	116.550	ml/mol	McGowan Calculated Property
Pc	3022.28	kPa	Joback Calculated Property
Inp	[1057.00; 1107.00]
Inp	1072.00		NIST
Inp	1072.00		NIST
Inp	1098.00		NIST
Inp	1100.00		NIST
Inp	1083.00		NIST
Inp	1068.00		NIST
Inp	Outlier 1107.00		NIST
Inp	1068.00		NIST
Inp	1093.60		NIST
Inp	1057.00		NIST
Inp	1074.00		NIST
Inp	1063.00		NIST
Inp	1063.00		NIST
Inp	1068.00		NIST
Inp	1069.00		NIST
Inp	1072.00		NIST
Inp	1072.00		NIST
Inp	1073.00		NIST
Inp	1068.00		NIST
Inp	1066.00		NIST
Inp	1091.00		NIST
Inp	1072.00		NIST
Inp	1068.00		NIST
Inp	1063.00		NIST
Inp	1091.00		NIST
I	[1521.00; 1610.00]
I	1524.00		NIST
I	1569.00		NIST
I	1570.00		NIST
I	1565.00		NIST
I	1527.00		NIST
I	1576.00		NIST
I	1562.00		NIST
I	Outlier 1521.00		NIST
I	1570.00		NIST
I	1570.00		NIST
I	1575.00		NIST
I	1585.00		NIST
I	1590.00		NIST
I	1608.00		NIST
I	Outlier 1609.00		NIST
I	Outlier 1610.00		NIST
I	1595.00		NIST
I	1566.00		NIST
I	1575.00		NIST
I	1539.00		NIST
I	1539.00		NIST
I	1539.00		NIST
I	1570.00		NIST
I	1550.00		NIST
I	1550.00		NIST
I	1550.00		NIST
I	1549.00		NIST
I	1563.00		NIST
I	1570.00		NIST
I	1573.00		NIST
I	1573.00		NIST
I	1573.00		NIST
I	1569.00		NIST
I	1573.00		NIST
I	1565.00		NIST
I	1563.00		NIST
I	1578.00		NIST
I	Outlier 1521.00		NIST
I	1585.00		NIST
I	1595.00		NIST
I	1539.00		NIST
I	1549.00		NIST
I	1573.00		NIST
I	1578.00		NIST
I	1569.00		NIST
I	1562.00		NIST
Tboil	447.11	K	Relay (1.0) Calculated Property
Tc	634.18	K	Relay (1.0) Calculated Property
Tfus	296.04	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[148.11; 359.91]	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			-2.53890e+01
Coefficient B			7.75840e-01
Coefficient C			-5.60300e-04
Coefficient D			1.69760e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	148.11	J/mol×K	273.00	Calculated Property
Cp,gas	186.48	J/mol×K	353.78	Calculated Property
Cp,gas	219.88	J/mol×K	434.56	Calculated Property
Cp,gas	248.86	J/mol×K	515.33	Calculated Property
Cp,gas	273.96	J/mol×K	596.11	Calculated Property
Cp,gas	295.70	J/mol×K	676.89	Calculated Property
Cp,gas	314.63	J/mol×K	757.67	Calculated Property
Cp,gas	331.28	J/mol×K	838.44	Calculated Property
Cp,gas	346.20	J/mol×K	919.22	Calculated Property
Cp,gas	359.91	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0037387; 0.0002017]	Pa×s	[219.69; 446.60]	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			-1.13352e+01
Coefficient B			1.26239e+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.			219.69
Temperature range, max.			446.60
η	0.0037387	Pa×s	219.69	Calculated Property
η	0.0020692	Pa×s	244.90	Calculated Property
η	0.0012790	Pa×s	270.11	Calculated Property
η	0.0008582	Pa×s	295.33	Calculated Property
η	0.0006132	Pa×s	320.54	Calculated Property
η	0.0004601	Pa×s	345.75	Calculated Property
η	0.0003590	Pa×s	370.96	Calculated Property
η	0.0002891	Pa×s	396.17	Calculated Property
η	0.0002389	Pa×s	421.39	Calculated Property
η	0.0002017	Pa×s	446.60	Calculated Property

Similar Compounds

Find more compounds similar to 3,5-Octadien-2-one, (E,E)-.

Sources

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

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