Chemical Properties of 2,3-Pentadione (CAS 600-14-6)

InChI

InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3

InChI Key

TZMFJUDUGYTVRY-UHFFFAOYSA-N

Formula

C5H8O2

SMILES

CCC(=O)C(C)=O

Molecular Weight¹

100.12

CAS

600-14-6

Other Names

• 2,3-Pentandione
• 2,3-pentanedione
• Acetylpropionyl
• CH3C(O)C(O)C2H5
• Pentan-2,3-dione
• Pentane-2,3-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_fusH : Enthalpy of fusion at a given temperature (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).
• ρ_l : Liquid Density (kg/m³).
• 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	0.3979		Relay (1.0) Calculated Property
ΔfG°	-266.62	kJ/mol	Joback Calculated Property
ΔfH°gas	-355.12	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	7.84	kJ/mol	Phase diagrams of binary systems containing n-alkanes, or cyclohexane, or 1-alkanols and 2,3-pentanedione at atmospheric and high pressure
ΔvapH°	46.71	kJ/mol	Relay (1.0) Calculated Property
IE	9.18	eV	Relay (1.0) Calculated Property
log10WS	-0.04		Relay (1.0) Calculated Property
logPoct/wat	0.554		Crippen Calculated Property
McVol	84.450	ml/mol	McGowan Calculated Property
Pc	4046.64	kPa	Joback Calculated Property
Inp	[650.00; 720.00]
Inp	662.00		NIST
Inp	Outlier 653.00		NIST
Inp	667.00		NIST
Inp	660.00		NIST
Inp	675.00		NIST
Inp	674.00		NIST
Inp	675.00		NIST
Inp	693.00		NIST
Inp	696.00		NIST
Inp	697.00		NIST
Inp	700.00		NIST
Inp	697.00		NIST
Inp	696.00		NIST
Inp	691.00		NIST
Inp	698.00		NIST
Inp	680.00		NIST
Inp	703.00		NIST
Inp	680.00		NIST
Inp	660.00		NIST
Inp	666.00		NIST
Inp	669.00		NIST
Inp	665.00		NIST
Inp	662.00		NIST
Inp	664.00		NIST
Inp	Outlier 650.00		NIST
Inp	668.00		NIST
Inp	687.00		NIST
Inp	701.00		NIST
Inp	707.00		NIST
Inp	716.00		NIST
Inp	700.00		NIST
Inp	702.00		NIST
Inp	704.00		NIST
Inp	709.00		NIST
Inp	696.00		NIST
Inp	698.00		NIST
Inp	700.00		NIST
Inp	696.00		NIST
Inp	690.00		NIST
Inp	696.00		NIST
Inp	702.00		NIST
Inp	700.00		NIST
Inp	658.00		NIST
Inp	681.00		NIST
Inp	696.00		NIST
Inp	700.00		NIST
Inp	696.00		NIST
Inp	697.00		NIST
Inp	Outlier 720.00		NIST
Inp	698.00		NIST
Inp	700.00		NIST
Inp	700.00		NIST
Inp	665.00		NIST
Inp	714.00		NIST
Inp	700.00		NIST
Inp	690.00		NIST
Inp	663.00		NIST
Inp	694.00		NIST
Inp	680.00		NIST
Inp	668.00		NIST
Inp	700.00		NIST
Inp	709.00		NIST
Inp	672.00		NIST
Inp	664.00		NIST
Inp	700.00		NIST
Inp	700.00		NIST
Inp	700.00		NIST
Inp	664.00		NIST
Inp	673.00		NIST
Inp	674.00		NIST
Inp	Outlier 651.00		NIST
Inp	Outlier 652.00		NIST
Inp	673.00		NIST
Inp	663.00		NIST
Inp	681.00		NIST
Inp	673.00		NIST
Inp	676.00		NIST
Inp	683.00		NIST
Inp	701.00		NIST
Inp	695.00		NIST
Inp	696.00		NIST
Inp	667.00		NIST
Inp	702.00		NIST
Inp	665.00		NIST
Inp	700.00		NIST
Inp	697.00		NIST
Inp	700.00		NIST
Inp	700.00		NIST
Inp	688.00		NIST
Inp	697.00		NIST
Inp	681.00		NIST
Inp	696.00		NIST
Inp	698.00		NIST
Inp	698.00		NIST
Inp	697.00		NIST
Inp	696.00		NIST
Inp	702.00		NIST
Inp	700.00		NIST
Inp	700.00		NIST
Inp	697.00		NIST
Inp	674.00		NIST
Inp	662.00		NIST
Inp	700.00		NIST
Inp	695.00		NIST
Inp	674.00		NIST
Inp	681.00		NIST
Inp	681.00		NIST
Inp	683.00		NIST
Inp	702.00		NIST
Inp	700.00		NIST
Inp	698.00		NIST
Inp	662.00		NIST
Inp	696.00		NIST
Inp	668.00		NIST
Inp	674.00		NIST
Inp	681.00		NIST
Inp	693.00		NIST
Inp	680.00		NIST
Ip	[1026.00; 1102.00]
Ip	1062.00		NIST
Ip	1060.00		NIST
Ip	1061.00		NIST
Ip	1035.00		NIST
Ip	1036.00		NIST
Ip	1043.00		NIST
Ip	1072.00		NIST
Ip	1068.00		NIST
Ip	1085.00		NIST
Ip	1056.00		NIST
Ip	1058.00		NIST
Ip	1058.00		NIST
Ip	1053.00		NIST
Ip	1049.00		NIST
Ip	1056.00		NIST
Ip	1042.00		NIST
Ip	1064.00		NIST
Ip	1042.00		NIST
Ip	1038.00		NIST
Ip	1065.00		NIST
Ip	1065.00		NIST
Ip	1048.00		NIST
Ip	1066.00		NIST
Ip	1066.00		NIST
Ip	1063.00		NIST
Ip	1065.00		NIST
Ip	1076.00		NIST
Ip	1055.00		NIST
Ip	1076.00		NIST
Ip	1082.00		NIST
Ip	1082.00		NIST
Ip	1082.00		NIST
Ip	1080.00		NIST
Ip	1056.00		NIST
Ip	1058.00		NIST
Ip	1064.00		NIST
Ip	1068.00		NIST
Ip	1040.00		NIST
Ip	1055.00		NIST
Ip	1064.00		NIST
Ip	1068.00		NIST
Ip	1071.00		NIST
Ip	1071.00		NIST
Ip	1076.00		NIST
Ip	1069.00		NIST
Ip	1070.00		NIST
Ip	1071.00		NIST
Ip	1079.00		NIST
Ip	1050.00		NIST
Ip	1050.00		NIST
Ip	1068.00		NIST
Ip	1068.00		NIST
Ip	1064.00		NIST
Ip	1060.00		NIST
Ip	1054.00		NIST
Ip	1083.00		NIST
Ip	1067.00		NIST
Ip	1054.00		NIST
Ip	Outlier 1102.00		NIST
Ip	1054.00		NIST
Ip	1066.00		NIST
Ip	1052.00		NIST
Ip	1055.00		NIST
Ip	1071.00		NIST
Ip	1054.00		NIST
Ip	1067.00		NIST
Ip	1050.00		NIST
Ip	1077.00		NIST
Ip	1043.00		NIST
Ip	1053.00		NIST
Ip	1054.00		NIST
Ip	1084.00		NIST
Ip	Outlier 1088.00		NIST
Ip	Outlier 1093.00		NIST
Ip	1056.00		NIST
Ip	1072.00		NIST
Ip	1055.00		NIST
Ip	Outlier 1093.00		NIST
Ip	Outlier 1094.00		NIST
Ip	1063.00		NIST
Ip	1062.00		NIST
Ip	1058.00		NIST
Ip	1058.00		NIST
Ip	1067.00		NIST
Ip	1052.00		NIST
Ip	1052.00		NIST
Ip	1058.00		NIST
Ip	Outlier 1090.00		NIST
Ip	1058.00		NIST
Ip	1058.00		NIST
Ip	1075.00		NIST
Ip	1059.00		NIST
Ip	1050.00		NIST
Ip	1072.00		NIST
Ip	1044.00		NIST
Ip	1055.00		NIST
Ip	1050.00		NIST
Ip	1055.00		NIST
Ip	Outlier 1026.00		NIST
Ip	1046.00		NIST
Ip	1044.00		NIST
Ip	1046.00		NIST
Ip	1051.00		NIST
Ip	1046.00		NIST
Ip	1049.00		NIST
Ip	1055.00		NIST
Ip	1054.00		NIST
Ip	1054.00		NIST
Ip	1040.00		NIST
Ip	1074.00		NIST
Ip	1074.00		NIST
Ip	1074.00		NIST
Ip	1069.00		NIST
Ip	1071.00		NIST
Ip	1062.00		NIST
Ip	1053.00		NIST
Ip	1056.00		NIST
Ip	1056.00		NIST
Ip	1034.00		NIST
Ip	1056.00		NIST
Ip	1062.00		NIST
Ip	1054.00		NIST
Ip	1062.00		NIST
Ip	1044.00		NIST
Ip	1068.00		NIST
Ip	1061.00		NIST
Ip	1056.00		NIST
Ip	1054.00		NIST
Ip	1044.00		NIST
Ip	1047.00		NIST
Ip	1047.00		NIST
Ip	Outlier 1026.00		NIST
Ip	1060.00		NIST
Ip	1044.00		NIST
Ip	1071.00		NIST
Ip	1068.00		NIST
Ip	1067.00		NIST
Ip	1052.00		NIST
Ip	1055.00		NIST
Ip	1074.00		NIST
Ip	1053.00		NIST
Ip	1062.00		NIST
Ip	1061.00		NIST
Ip	1047.00		NIST
Tboil	[381.20; 384.20]	K
Tboil	384.20	K	NIST
Tboil	381.20	K	NIST
Tc	614.37	K	Relay (1.0) Calculated Property
Tfus	221.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.337	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	7.84	kJ/mol	221.20	NIST
Pvap	[15.37; 75.27]	kPa	[331.84; 373.80]
Pvap	15.37	kPa	331.84	Vapor Liquid Equilibrium for Binary Systems of 2,3-Pentanedione with Diacetyl and Acetone
Pvap	20.36	kPa	338.38	Vapor Liquid Equilibrium for Binary Systems of 2,3-Pentanedione with Diacetyl and Acetone
Pvap	25.35	kPa	343.73	Vapor Liquid Equilibrium for Binary Systems of 2,3-Pentanedione with Diacetyl and Acetone
Pvap	30.35	kPa	348.13	Vapor Liquid Equilibrium for Binary Systems of 2,3-Pentanedione with Diacetyl and Acetone
Pvap	35.34	kPa	352.15	Vapor Liquid Equilibrium for Binary Systems of 2,3-Pentanedione with Diacetyl and Acetone
Pvap	40.33	kPa	355.74	Vapor Liquid Equilibrium for Binary Systems of 2,3-Pentanedione with Diacetyl and Acetone
Pvap	45.32	kPa	358.85	Vapor Liquid Equilibrium for Binary Systems of 2,3-Pentanedione with Diacetyl and Acetone
Pvap	50.21	kPa	361.89	Vapor Liquid Equilibrium for Binary Systems of 2,3-Pentanedione with Diacetyl and Acetone
Pvap	55.21	kPa	364.69	Vapor Liquid Equilibrium for Binary Systems of 2,3-Pentanedione with Diacetyl and Acetone
Pvap	60.20	kPa	367.09	Vapor Liquid Equilibrium for Binary Systems of 2,3-Pentanedione with Diacetyl and Acetone
Pvap	65.19	kPa	369.44	Vapor Liquid Equilibrium for Binary Systems of 2,3-Pentanedione with Diacetyl and Acetone
Pvap	70.18	kPa	371.61	Vapor Liquid Equilibrium for Binary Systems of 2,3-Pentanedione with Diacetyl and Acetone
Pvap	75.27	kPa	373.80	Vapor Liquid Equilibrium for Binary Systems of 2,3-Pentanedione with Diacetyl and Acetone
ρl	982.00	kg/m3	292.15	Vapor Liquid Equilibrium Data for 2,3-Pentanedione + (Acetaldehyde or Acetone) at (100, 150, and 200) kPa

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[113.40; 255.32]	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			1.30610e+01
Coefficient B			4.22840e-01
Coefficient C			-2.10800e-04
Coefficient D			3.02200e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	113.40	J/mol×K	273.00	Calculated Property
Cp,gas	137.61	J/mol×K	353.78	Calculated Property
Cp,gas	159.48	J/mol×K	434.56	Calculated Property
Cp,gas	179.12	J/mol×K	515.33	Calculated Property
Cp,gas	196.61	J/mol×K	596.11	Calculated Property
Cp,gas	212.06	J/mol×K	676.89	Calculated Property
Cp,gas	225.57	J/mol×K	757.67	Calculated Property
Cp,gas	237.21	J/mol×K	838.44	Calculated Property
Cp,gas	247.10	J/mol×K	919.22	Calculated Property
Cp,gas	255.32	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0056642; 0.0003470]	Pa×s	[221.15; 429.32]	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			-1.09327e+01
Coefficient B			1.27362e+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.			221.15
Temperature range, max.			429.32
η	0.0056642	Pa×s	221.15	Calculated Property
η	0.0032833	Pa×s	244.28	Calculated Property
η	0.0020915	Pa×s	267.41	Calculated Property
η	0.0014315	Pa×s	290.54	Calculated Property
η	0.0010361	Pa×s	313.67	Calculated Property
η	0.0007840	Pa×s	336.80	Calculated Property
η	0.0006148	Pa×s	359.93	Calculated Property
η	0.0004966	Pa×s	383.06	Calculated Property
η	0.0004109	Pa×s	406.19	Calculated Property
η	0.0003470	Pa×s	429.32	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[281.92; 409.46]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.45607e+01
Coefficient B			-3.35146e+03
Coefficient C			-4.71100e+01
Temperature range, min.			281.92
Temperature range, max.			409.46
Pvap	1.33	kPa	281.92	Calculated Property
Pvap	3.00	kPa	296.09	Calculated Property
Pvap	6.20	kPa	310.26	Calculated Property
Pvap	11.89	kPa	324.43	Calculated Property
Pvap	21.39	kPa	338.60	Calculated Property
Pvap	36.46	kPa	352.78	Calculated Property
Pvap	59.26	kPa	366.95	Calculated Property
Pvap	92.44	kPa	381.12	Calculated Property
Pvap	139.07	kPa	395.29	Calculated Property
Pvap	202.64	kPa	409.46	Calculated Property

Similar Compounds

Find more compounds similar to 2,3-Pentadione.

Mixtures

• 2,3-Pentadione + Cyclohexane
• 1-Hexadecanol + 2,3-Pentadione
• 2,3-Pentadione + 1-Octadecanol
• 2,3-Pentadione + 1-Eicosanol
• Tridecane + 2,3-Pentadione
• Hexadecane + 2,3-Pentadione
• Eicosane + 2,3-Pentadione
• 2,3-Pentadione + Water
• sodium chloride + 2,3-Pentadione + Water
• 2,3-Pentadione + Acetone
• 2,3-Pentadione + Acetaldehyde
• 2,3-Butanedione + 2,3-Pentadione

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
• Phase diagrams of binary systems containing n-alkanes, or cyclohexane, or 1-alkanols and 2,3-pentanedione at atmospheric and high pressure
• Vapor Liquid Equilibrium Data for 2,3-Pentanedione + (Acetaldehyde or Acetone) at (100, 150, and 200) kPa
• Activity Coefficients at Infinite Dilution of Volatile Compounds in Water: Effect of Temperature and Salt Concentration
• Vapor Liquid Equilibrium for Binary Systems of 2,3-Pentanedione with Diacetyl and Acetone
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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