Chemical Properties of 2,5-Hexanedione

InChI

InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3

InChI Key

OJVAMHKKJGICOG-UHFFFAOYSA-N

Formula

C6H10O2

SMILES

CC(=O)CCC(C)=O

Molecular Weight¹

114.14

Other Names

• 1,2-Diacetylethane
• 2,5-Diketohexane
• 2,5-Dioxohexane
• 2,5-Hexadione
• Acetone, acetonyl-
• Acetonyl acetone
• CH3COCH2CH2COCH3
• Diacetonyl
• HDO
• Hexane-2,5-dione
• Hexanedione-(2,5)
• NSC 7621
• «alpha»,«beta»-Diacetylethane

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• T_ig : Autoignition Temperature (K).
• BasG : Gas basicity (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• T_flash,cc : Flash Point (Closed Cup Method) (K).
• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• NFPA Fire : NFPA Fire Rating.
• NFPA Health : NFPA Health Rating.
• NFPA Safety : NFPA Safety Rating.
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• n₀ : Refractive Index.
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.4650		Relay (1.0) Calculated Property
PAff	892.00	kJ/mol	NIST
Tig	772.15	K	NCMS SOLV-DB
BasG	851.80	kJ/mol	NIST
Tflash,cc	352.15	K	NCMS SOLV-DB
ΔfG°	-258.20	kJ/mol	Joback Calculated Property
ΔfH°gas	-413.32	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.49	kJ/mol	Joback Calculated Property
ΔvapH°	53.75	kJ/mol	Relay (1.0) Calculated Property
IE	9.32	eV	Relay (1.0) Calculated Property
log10WS	0.11		Relay (1.0) Calculated Property
logPoct/wat	-0.242		NCMS SOLV-DB
McVol	98.540	ml/mol	McGowan Calculated Property
NFPA Fire	1		NCMS SOLV-DB
NFPA Health	1		NCMS SOLV-DB
NFPA Safety	0		NCMS SOLV-DB
Pc	3594.25	kPa	Joback Calculated Property
Inp	[135.50; 932.00]
Inp	906.00		NIST
Inp	920.00		NIST
Inp	931.00		NIST
Inp	932.00		NIST
Inp	925.00		NIST
Inp	888.00		NIST
Inp	918.00		NIST
Inp	918.00		NIST
Inp	906.00		NIST
Inp	894.00		NIST
Inp	890.00		NIST
Inp	890.00		NIST
Inp	894.00		NIST
Inp	894.00		NIST
Inp	Outlier 135.50		NIST
Inp	918.00		NIST
Inp	890.00		NIST
Inp	Outlier 135.50		NIST
Ip	[1485.00; 1515.00]
Ip	1485.00		NIST
Ip	1515.00		NIST
Ip	1505.00		NIST
Ip	1500.00		NIST
Ip	1500.00		NIST
Ip	1515.00		NIST
Ip	1485.00		NIST
Tboil	[463.40; 467.15]	K
Tboil	464.15	K	NCMS SOLV-DB
Tboil	467.15 ± 2.00	K	NIST
Tboil	467.15 ± 3.00	K	NIST
Tboil	463.40 ± 1.00	K	NIST
Tc	621.20	K	Relay (1.0) Calculated Property
Tfus	[267.15; 268.15]	K
Tfus	267.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	268.15	K	NCMS SOLV-DB
Vc	0.366	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[134.61; 306.91]	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			1.21520e+01
Coefficient B			5.17840e-01
Coefficient C			-2.65200e-04
Coefficient D			4.21200e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	134.61	J/mol×K	273.00	Calculated Property
Cp,gas	164.03	J/mol×K	353.78	Calculated Property
Cp,gas	190.56	J/mol×K	434.56	Calculated Property
Cp,gas	214.35	J/mol×K	515.33	Calculated Property
Cp,gas	235.53	J/mol×K	596.11	Calculated Property
Cp,gas	254.23	J/mol×K	676.89	Calculated Property
Cp,gas	270.58	J/mol×K	757.67	Calculated Property
Cp,gas	284.73	J/mol×K	838.44	Calculated Property
Cp,gas	296.79	J/mol×K	919.22	Calculated Property
Cp,gas	306.91	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0027664; 0.0003632]	Pa×s	[267.65; 444.07]	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			-1.10005e+01
Coefficient B			1.36778e+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.			267.65
Temperature range, max.			444.07
η	0.0027664	Pa×s	267.65	Calculated Property
η	0.0019519	Pa×s	287.25	Calculated Property
η	0.0014400	Pa×s	306.85	Calculated Property
η	0.0011018	Pa×s	326.46	Calculated Property
η	0.0008691	Pa×s	346.06	Calculated Property
η	0.0007031	Pa×s	365.66	Calculated Property
η	0.0005813	Pa×s	385.26	Calculated Property
η	0.0004895	Pa×s	404.87	Calculated Property
η	0.0004188	Pa×s	424.47	Calculated Property
η	0.0003632	Pa×s	444.07	Calculated Property

Similar Compounds

Find more compounds similar to 2,5-Hexanedione.

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
• Joback Method
• McGowan Method
• NIST Webbook
• NCMS SOLV-DB

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