Chemical Properties of 2,4-Nonanedione (CAS 6175-23-1)

InChI

InChI=1S/C9H16O2/c1-3-4-5-6-9(11)7-8(2)10/h3-7H2,1-2H3

InChI Key

KFBXUKHERGLHLG-UHFFFAOYSA-N

Formula

C9H16O2

SMILES

CCCCCC(=O)CC(C)=O

Molecular Weight¹

156.23

CAS

6175-23-1

Other Names

• nonane-2,4-dione

• 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.
• 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	0.5412		Relay (1.0) Calculated Property
ΔfG°	-232.94	kJ/mol	Joback Calculated Property
ΔfH°gas	-480.75	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.26	kJ/mol	Joback Calculated Property
ΔvapH°	50.10	kJ/mol	Relay (1.0) Calculated Property
IE	9.04	eV	Relay (1.0) Calculated Property
log10WS	-2.05		Relay (1.0) Calculated Property
logPoct/wat	2.115		Crippen Calculated Property
McVol	140.810	ml/mol	McGowan Calculated Property
Pc	2613.74	kPa	Joback Calculated Property
Inp	[1136.19; 1152.00]
Inp	1136.19		NIST
Inp	1152.00		NIST
Inp	1152.00		NIST
Tboil	487.48	K	Relay (1.0) Calculated Property
Tc	677.27	K	Relay (1.0) Calculated Property
Tfus	255.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.520	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[198.26; 461.69]	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			9.42500e+00
Coefficient B			8.02840e-01
Coefficient C			-4.28400e-04
Coefficient D			7.78200e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	198.26	J/mol×K	273.00	Calculated Property
Cp,gas	243.28	J/mol×K	353.78	Calculated Property
Cp,gas	283.79	J/mol×K	434.56	Calculated Property
Cp,gas	320.04	J/mol×K	515.33	Calculated Property
Cp,gas	352.26	J/mol×K	596.11	Calculated Property
Cp,gas	380.71	J/mol×K	676.89	Calculated Property
Cp,gas	405.63	J/mol×K	757.67	Calculated Property
Cp,gas	427.27	J/mol×K	838.44	Calculated Property
Cp,gas	445.87	J/mol×K	919.22	Calculated Property
Cp,gas	461.69	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0080999; 0.0003700]	Pa×s	[255.15; 487.98]	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			-1.12837e+01
Coefficient B			1.65026e+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.			255.15
Temperature range, max.			487.98
η	0.0080999	Pa×s	255.15	Calculated Property
η	0.0044658	Pa×s	281.02	Calculated Property
η	0.0027221	Pa×s	306.89	Calculated Property
η	0.0017921	Pa×s	332.76	Calculated Property
η	0.0012531	Pa×s	358.63	Calculated Property
η	0.0009194	Pa×s	384.50	Calculated Property
η	0.0007015	Pa×s	410.37	Calculated Property
η	0.0005527	Pa×s	436.24	Calculated Property
η	0.0004472	Pa×s	462.11	Calculated Property
η	0.0003700	Pa×s	487.98	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[351.34; 517.34]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.37887e+01
Coefficient B			-3.78178e+03
Coefficient C			-7.12340e+01
Temperature range, min.			351.34
Temperature range, max.			517.34
Pvap	1.33	kPa	351.34	Calculated Property
Pvap	3.07	kPa	369.78	Calculated Property
Pvap	6.41	kPa	388.23	Calculated Property
Pvap	12.36	kPa	406.67	Calculated Property
Pvap	22.25	kPa	425.12	Calculated Property
Pvap	37.77	kPa	443.56	Calculated Property
Pvap	61.01	kPa	462.01	Calculated Property
Pvap	94.37	kPa	480.45	Calculated Property
Pvap	140.58	kPa	498.90	Calculated Property
Pvap	202.64	kPa	517.34	Calculated Property

Similar Compounds

Find more compounds similar to 2,4-Nonanedione.

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
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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