Chemical Properties of Acetylacetone (CAS 123-54-6)

Acetylacetone

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InChI
InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
InChI Key
YRKCREAYFQTBPV-UHFFFAOYSA-N
Formula
C5H8O2
SMILES
CC(=O)CC(C)=O
Molecular Weight1
100.12
CAS
123-54-6
Other Names
  • 2,4-Dioxopentane
  • 2,4-PENTANEDIONE
  • 2,4-Pentadione
  • 2,4-Pentandione
  • 2-Propanone, acetyl-
  • ACAC
  • ACETOACETONE
  • Acetone, acetyl-
  • Acetyl 2-propanone
  • CH3COCH2COCH3
  • DIACETYLMETHANE
  • NSC 5575
  • Pentan-2,4-dione
  • Pentane-2,4-dione
  • Pentanedione
  • Pentanedione-2,4
  • UN 2310
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Physical Properties

Property Value Unit Source
PAff 873.50 kJ/mol NIST
BasG 836.80 kJ/mol NIST
Δcliquid [-2687.00; -2581.90] kJ/mol Show Hide
Δcliquid -2685.40 ± 0.80 kJ/mol NIST
Δcliquid -2667.00 ± 12.00 kJ/mol NIST
Δcliquid -2687.00 ± 1.50 kJ/mol NIST
Δcliquid -2581.90 kJ/mol NIST
Δf -266.62 kJ/mol Joback Calculated Property
Δfgas [-420.10; -376.10] kJ/mol Show Hide
Δfgas -384.40 ± 1.30 kJ/mol NIST
Δfgas -420.10 kJ/mol NIST
Δfgas -376.10 ± 2.00 kJ/mol NIST
Δfliquid [-528.94; -414.10] kJ/mol Show Hide
Δfliquid -427.60 ± 1.10 kJ/mol NIST
Δfliquid -447.30 ± 8.00 kJ/mol NIST
Δfliquid -414.10 ± 2.00 kJ/mol NIST
Δfliquid -528.94 kJ/mol NIST
Δfus 11.90 kJ/mol Joback Calculated Property
Δvap [41.78; 43.20] kJ/mol Show Hide
Δvap 41.78 kJ/mol NIST
Δvap 43.20 ± 0.10 kJ/mol NIST
Δvap 43.20 ± 1.00 kJ/mol NIST
IE [8.82; 9.63] eV Show Hide
IE 8.85 ± 0.02 eV NIST
IE 8.85 ± 0.05 eV NIST
IE 8.82 ± 0.02 eV NIST
IE 8.87 ± 0.03 eV NIST
IE Outlier 9.63 ± 0.01 eV NIST
IE 9.15 eV NIST
IE 9.00 eV NIST
IE 9.18 ± 0.07 eV NIST
log10WS 0.22 Aq. Sol...
logPoct/wat 0.554 Crippen Calculated Property
McVol 84.450 ml/mol McGowan Calculated Property
NFPA Fire 2 KDB
NFPA Health 2 KDB
Pc 4046.64 kPa Joback Calculated Property
Inp [753.00; 804.00]   Show Hide
Inp 786.60 NIST
Inp 787.25 NIST
Inp 763.43 NIST
Inp 791.00 NIST
Inp 775.00 NIST
Inp 754.00 NIST
Inp 771.00 NIST
Inp 779.00 NIST
Inp 771.00 NIST
Inp 783.00 NIST
Inp 787.00 NIST
Inp 782.00 NIST
Inp 795.00 NIST
Inp 756.00 NIST
Inp 760.00 NIST
Inp 753.00 NIST
Inp 799.00 NIST
Inp 778.00 NIST
Inp 782.00 NIST
Inp 783.00 NIST
Inp 760.00 NIST
Inp 786.00 NIST
Inp 779.00 NIST
Inp 764.00 NIST
Inp 764.00 NIST
Inp 790.00 NIST
Inp 775.00 NIST
Inp 804.00 NIST
Inp 786.60 NIST
Inp 754.00 NIST
Inp 783.00 NIST
Inp 760.00 NIST
Inp 779.00 NIST
Inp 804.00 NIST
I [1167.00; 1230.00]   Show Hide
I 1196.00 NIST
I 1167.00 NIST
I 1200.00 NIST
I 1230.00 NIST
I 1196.00 NIST
I 1167.00 NIST
I 1230.00 NIST
Tboil [409.15; 413.60] K Show Hide
Tboil 413.60 K Isobari...
Tboil 413.60 K NIST
Tboil 411.00 K NIST
Tboil 410.15 ± 1.50 K NIST
Tboil 411.10 K NIST
Tboil 410.15 ± 0.40 K NIST
Tboil 410.65 ± 1.50 K NIST
Tboil 410.70 ± 2.00 K NIST
Tboil 409.15 ± 2.00 K NIST
Tboil 409.15 ± 2.00 K NIST
Tc 613.03 K Joback Calculated Property
Tfus 249.95 ± 0.30 K NIST
Ttriple 254.80 ± 0.20 K NIST
Vc 0.328 m3/kmol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [156.11; 200.02] J/mol×K [421.54; 613.03] Show Hide
Cp,gas 156.11 J/mol×K 421.54 Joback Calculated Property
Cp,gas 164.27 J/mol×K 453.45 Joback Calculated Property
Cp,gas 172.09 J/mol×K 485.37 Joback Calculated Property
Cp,gas 179.57 J/mol×K 517.28 Joback Calculated Property
Cp,gas 186.71 J/mol×K 549.20 Joback Calculated Property
Cp,gas 193.52 J/mol×K 581.11 Joback Calculated Property
Cp,gas 200.02 J/mol×K 613.03 Joback Calculated Property
η [0.0006090; 0.0007410] Pa×s [288.15; 308.15] Show Hide
η 0.0007410 Pa×s 288.15 Viscosi...
η 0.0006700 Pa×s 298.15 Viscosi...
η 0.0006090 Pa×s 308.15 Viscosi...
ΔvapH [34.30; 42.70] kJ/mol [304.00; 411.10] Show Hide
ΔvapH 40.60 kJ/mol 304.00 NIST
ΔvapH 42.70 kJ/mol 333.00 NIST
ΔvapH 39.40 kJ/mol 347.50 NIST
ΔvapH 39.20 kJ/mol 360.50 NIST
ΔvapH 35.20 kJ/mol 394.50 NIST
ΔvapH 34.30 kJ/mol 411.10 NIST
n0 [1.44890; 1.45110]   [293.15; 298.15] Show Hide
n0 1.45110 293.15 (Vapor ...
n0 1.44890 293.15 Liquid-...
n0 1.44910 293.15 Isobari...
n0 1.45090 298.15 Liquid-...
n0 1.44910 298.15 Isobari...
ρl [939.30; 972.10] kg/m3 [298.15; 328.15] Show Hide
ρl 972.10 kg/m3 298.15 Determi...
ρl 971.07 kg/m3 298.15 Liquid-...
ρl 972.00 kg/m3 298.15 Bubble ...
ρl 972.10 kg/m3 298.15 Excess ...
ρl 954.00 kg/m3 313.15 Determi...
ρl 954.00 kg/m3 313.15 Excess ...
ρl 939.30 kg/m3 328.15 Determi...
ρl 939.30 kg/m3 328.15 Excess ...
γ 0.03 N/m 298.15 Concent...

Pressure Dependent Properties

Property Value Unit Pressure (kPa) Source
Tboilr 412.20 K 99.50 NIST

Correlations

Property Value Unit Temperature (K) Source
Pvap [1.33; 202.63] kPa [304.80; 438.09] The Yaw... Show Hide
Equationln(Pvp) = A + B/(T + C)
Coefficient A1.37695e+01
Coefficient B-3.02532e+03
Coefficient C-8.04060e+01
Temperature range, min.304.80
Temperature range, max.438.09
Pvap 1.33 kPa 304.80 Calculated Property
Pvap 3.07 kPa 319.61 Calculated Property
Pvap 6.42 kPa 334.42 Calculated Property
Pvap 12.37 kPa 349.23 Calculated Property
Pvap 22.27 kPa 364.04 Calculated Property
Pvap 37.81 kPa 378.85 Calculated Property
Pvap 61.05 kPa 393.66 Calculated Property
Pvap 94.42 kPa 408.47 Calculated Property
Pvap 140.62 kPa 423.28 Calculated Property
Pvap 202.63 kPa 438.09 Calculated Property
Pvap [0.01; 4698.99] kPa [249.95; 602.00] KDB Vap... Show Hide
Equationln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A2.91943e+02
Coefficient B-1.67244e+04
Coefficient C-4.19801e+01
Coefficient D3.58083e-05
Temperature range, min.249.95
Temperature range, max.602.00
Pvap 0.01 kPa 249.95 Calculated Property
Pvap 0.45 kPa 289.07 Calculated Property
Pvap 5.07 kPa 328.18 Calculated Property
Pvap 27.07 kPa 367.30 Calculated Property
Pvap 91.49 kPa 406.42 Calculated Property
Pvap 236.23 kPa 445.53 Calculated Property
Pvap 525.65 kPa 484.65 Calculated Property
Pvap 1092.09 kPa 523.77 Calculated Property
Pvap 2237.82 kPa 562.88 Calculated Property
Pvap 4698.99 kPa 602.00 Calculated Property

Similar Compounds

2,4-Pentanedione, 1,1,1-trifluoro-. 2,4-Hexanedione. 2,4-Pentanedione, 3-acetyl-. 3-Chloro-2,4-pentanedione. 2-Pentanone. 2-Pentanone, 4,4-dimethyl-. 1,2,4-Cyclopentanetrione. 3,5-Heptanedione. 1,3-Cyclopentanedione. 2,4-Heptanedione. 1-Chloro-1,1-difluoroacetylacetone. 2,3-Pentanedione. NCC(CH3)CO. 2,5-Hexanedione. 3-Hexanone.

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Mixtures

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Sources

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.