Chemical Properties of 2,6-Octadiene (CAS 4974-27-0)

InChI

InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-6H,7-8H2,1-2H3

InChI Key

LAGGTOBQMQHXON-UHFFFAOYSA-N

Formula

C8H14

SMILES

CC=CCCC=CC

Molecular Weight¹

110.20

CAS

4974-27-0

Other Names

• 1,6-Dimethyldiallyl
• Octa-2,6-diene

• 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).
• P_vap : Vapor pressure (kPa).
• 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	0.2981		Relay (1.0) Calculated Property
ΔfG°	176.92	kJ/mol	Joback Calculated Property
ΔfH°gas	-41.77	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.88	kJ/mol	Joback Calculated Property
ΔvapH°	45.01	kJ/mol	Relay (1.0) Calculated Property
IE	8.76	eV	Relay (1.0) Calculated Property
logPoct/wat	2.919		Crippen Calculated Property
McVol	114.980	ml/mol	McGowan Calculated Property
Pc	2823.32	kPa	Joback Calculated Property
Tboil	[397.65; 398.00]	K
Tboil	397.70 ± 1.00	K	NIST
Tboil	398.00 ± 1.00	K	NIST
Tboil	397.65 ± 0.50	K	NIST
Tc	565.58	K	Relay (1.0) Calculated Property
Tfus	197.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.427	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[147.19; 370.89]	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			-3.27480e+01
Coefficient B			8.03840e-01
Coefficient C			-5.79000e-04
Coefficient D			1.78800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	147.19	J/mol×K	273.00	Calculated Property
Cp,gas	187.08	J/mol×K	353.78	Calculated Property
Cp,gas	221.90	J/mol×K	434.56	Calculated Property
Cp,gas	252.20	J/mol×K	515.33	Calculated Property
Cp,gas	278.56	J/mol×K	596.11	Calculated Property
Cp,gas	301.53	J/mol×K	676.89	Calculated Property
Cp,gas	321.68	J/mol×K	757.67	Calculated Property
Cp,gas	339.58	J/mol×K	838.44	Calculated Property
Cp,gas	355.80	J/mol×K	919.22	Calculated Property
Cp,gas	370.89	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0021351; 0.0001561]	Pa×s	[197.15; 400.31]	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			-1.13037e+01
Coefficient B			1.01620e+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.			197.15
Temperature range, max.			400.31
η	0.0021351	Pa×s	197.15	Calculated Property
η	0.0012573	Pa×s	219.72	Calculated Property
η	0.0008172	Pa×s	242.30	Calculated Property
η	0.0005716	Pa×s	264.87	Calculated Property
η	0.0004229	Pa×s	287.44	Calculated Property
η	0.0003269	Pa×s	310.02	Calculated Property
η	0.0002617	Pa×s	332.59	Calculated Property
η	0.0002155	Pa×s	355.16	Calculated Property
η	0.0001816	Pa×s	377.73	Calculated Property
η	0.0001561	Pa×s	400.31	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[299.62; 423.74]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.53464e+01
Coefficient B			-3.73343e+03
Coefficient C			-5.16970e+01
Temperature range, min.			299.62
Temperature range, max.			423.74
Pvap	1.33	kPa	299.62	Calculated Property
Pvap	2.95	kPa	313.41	Calculated Property
Pvap	6.02	kPa	327.20	Calculated Property
Pvap	11.49	kPa	340.99	Calculated Property
Pvap	20.66	kPa	354.78	Calculated Property
Pvap	35.32	kPa	368.58	Calculated Property
Pvap	57.74	kPa	382.37	Calculated Property
Pvap	90.74	kPa	396.16	Calculated Property
Pvap	137.71	kPa	409.95	Calculated Property
Pvap	202.65	kPa	423.74	Calculated Property

Similar Compounds

Find more compounds similar to 2,6-Octadiene.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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