Chemical Properties of 3,6-octanedione (CAS 2955-65-9)

InChI

InChI=1S/C8H14O2/c1-3-7(9)5-6-8(10)4-2/h3-6H2,1-2H3

InChI Key

CVZGUJMLZZTPKH-UHFFFAOYSA-N

Formula

C8H14O2

SMILES

CCC(=O)CCC(=O)CC

Molecular Weight¹

142.20

CAS

2955-65-9

• 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 : 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	0.4969		Relay (1.0) Calculated Property
ΔfG°	-241.36	kJ/mol	Joback Calculated Property
ΔfH°gas	-463.46	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.67	kJ/mol	Joback Calculated Property
ΔvapH°	54.91	kJ/mol	Relay (1.0) Calculated Property
IE	9.10	eV	Relay (1.0) Calculated Property
log10WS	-1.00		Relay (1.0) Calculated Property
logPoct/wat	1.725		Crippen Calculated Property
McVol	126.720	ml/mol	McGowan Calculated Property
Pc	2890.51	kPa	Joback Calculated Property
I	[1638.00; 1638.00]
I	1638.00		NIST
I	1638.00		NIST
Tboil	484.40 ± 2.00	K	NIST
Tc	647.57	K	Relay (1.0) Calculated Property
Tfus	337.67	K	Relay (1.0) Calculated Property
Vc	0.471	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[275.20; 338.27]	J/mol×K	[490.18; 675.94]
Cp,gas	275.20	J/mol×K	490.18	Joback Calculated Property
Cp,gas	286.97	J/mol×K	521.14	Joback Calculated Property
Cp,gas	298.23	J/mol×K	552.10	Joback Calculated Property
Cp,gas	308.97	J/mol×K	583.06	Joback Calculated Property
Cp,gas	319.22	J/mol×K	614.02	Joback Calculated Property
Cp,gas	328.98	J/mol×K	644.98	Joback Calculated Property
Cp,gas	338.27	J/mol×K	675.94	Joback Calculated Property
η	[0.0003340; 0.0036359]	Pa×s	[279.78; 490.18]
η	0.0036359	Pa×s	279.78	Joback Calculated Property
η	0.0019569	Pa×s	314.85	Joback Calculated Property
η	0.0011925	Pa×s	349.91	Joback Calculated Property
η	0.0007953	Pa×s	384.98	Joback Calculated Property
η	0.0005675	Pa×s	420.05	Joback Calculated Property
η	0.0004266	Pa×s	455.11	Joback Calculated Property
η	0.0003340	Pa×s	490.18	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[340.66; 493.45]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.42922e+01
Coefficient B			-3.82516e+03
Coefficient C			-6.75200e+01
Temperature range, min.			340.66
Temperature range, max.			493.45
Pvap	1.33	kPa	340.66	Calculated Property
Pvap	3.03	kPa	357.64	Calculated Property
Pvap	6.27	kPa	374.61	Calculated Property
Pvap	12.05	kPa	391.59	Calculated Property
Pvap	21.68	kPa	408.57	Calculated Property
Pvap	36.90	kPa	425.54	Calculated Property
Pvap	59.85	kPa	442.52	Calculated Property
Pvap	93.09	kPa	459.50	Calculated Property
Pvap	139.59	kPa	476.47	Calculated Property
Pvap	202.66	kPa	493.45	Calculated Property

Similar Compounds

Find more compounds similar to 3,6-octanedione.

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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