Chemical Properties of 2,3-Octanedione (CAS 585-25-1)

InChI

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

InChI Key

XCBBNTFYSLADTO-UHFFFAOYSA-N

Formula

C8H14O2

SMILES

CCCCCC(=O)C(C)=O

Molecular Weight¹

142.20

CAS

585-25-1

Other Names

• 2,3-Octandione
• Octane-2,3-dione
• 2,3-Octadione

• 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).
• 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	0.5206		Relay (1.0) Calculated Property
ΔfG°	-241.36	kJ/mol	Joback Calculated Property
ΔfH°gas	-415.70	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.67	kJ/mol	Joback Calculated Property
ΔvapH°	57.23	kJ/mol	Relay (1.0) Calculated Property
IE	9.28	eV	Relay (1.0) Calculated Property
log10WS	-1.75		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
Inp	[959.00; 995.00]
Inp	968.00		NIST
Inp	Outlier 959.00		NIST
Inp	967.00		NIST
Inp	980.00		NIST
Inp	983.00		NIST
Inp	966.00		NIST
Inp	987.00		NIST
Inp	980.00		NIST
Inp	985.00		NIST
Inp	991.00		NIST
Inp	986.00		NIST
Inp	981.00		NIST
Inp	995.00		NIST
Inp	987.00		NIST
Inp	984.00		NIST
Inp	987.00		NIST
Inp	993.00		NIST
Inp	982.00		NIST
Inp	986.00		NIST
Inp	964.00		NIST
Inp	983.00		NIST
Inp	983.00		NIST
Inp	982.00		NIST
Inp	968.00		NIST
Inp	985.00		NIST
Inp	980.00		NIST
Inp	979.00		NIST
Inp	981.00		NIST
Inp	982.00		NIST
Inp	984.00		NIST
Inp	986.00		NIST
Inp	985.00		NIST
Inp	986.00		NIST
Inp	991.00		NIST
Inp	968.00		NIST
Inp	986.00		NIST
Inp	984.00		NIST
Inp	984.00		NIST
Inp	984.00		NIST
Inp	981.00		NIST
Inp	971.00		NIST
Inp	Outlier 959.00		NIST
Inp	980.00		NIST
Inp	985.00		NIST
Inp	987.00		NIST
Ip	[1322.00; 1376.00]
Ip	Outlier 1376.00		NIST
Ip	1322.00		NIST
Ip	1335.00		NIST
Ip	1335.00		NIST
Ip	1325.00		NIST
Ip	1336.00		NIST
Ip	1342.00		NIST
Ip	1360.00		NIST
Tboil	438.58	K	Relay (1.0) Calculated Property
Tc	659.23	K	Relay (1.0) Calculated Property
Tfus	270.89	K	Relay (1.0) Calculated Property
Vc	0.492	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[177.04; 410.09]	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			1.03340e+01
Coefficient B			7.07840e-01
Coefficient C			-3.74000e-04
Coefficient D			6.59200e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	177.04	J/mol×K	273.00	Calculated Property
Cp,gas	216.86	J/mol×K	353.78	Calculated Property
Cp,gas	252.71	J/mol×K	434.56	Calculated Property
Cp,gas	284.81	J/mol×K	515.33	Calculated Property
Cp,gas	313.35	J/mol×K	596.11	Calculated Property
Cp,gas	338.55	J/mol×K	676.89	Calculated Property
Cp,gas	360.61	J/mol×K	757.67	Calculated Property
Cp,gas	379.75	J/mol×K	838.44	Calculated Property
Cp,gas	396.18	J/mol×K	919.22	Calculated Property
Cp,gas	410.09	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0036359; 0.0003740]	Pa×s	[279.78; 473.35]	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			-1.11788e+01
Coefficient B			1.55610e+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.			279.78
Temperature range, max.			473.35
η	0.0036359	Pa×s	279.78	Calculated Property
η	0.0024444	Pa×s	301.29	Calculated Property
η	0.0017327	Pa×s	322.80	Calculated Property
η	0.0012821	Pa×s	344.30	Calculated Property
η	0.0009829	Pa×s	365.81	Calculated Property
η	0.0007761	Pa×s	387.32	Calculated Property
η	0.0006283	Pa×s	408.83	Calculated Property
η	0.0005194	Pa×s	430.34	Calculated Property
η	0.0004373	Pa×s	451.85	Calculated Property
η	0.0003740	Pa×s	473.35	Calculated Property

Similar Compounds

Find more compounds similar to 2,3-Octanedione.

Sources

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

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