Chemical Properties of 4-Heptanone, 2,6-dimethyl- (CAS 108-83-8)

4-Heptanone, 2,6-dimethyl-

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InChI
InChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3
InChI Key
PTTPXKJBFFKCEK-UHFFFAOYSA-N
Formula
C9H18O
SMILES
CC(C)CC(=O)CC(C)C
Molecular Weight1
142.24
CAS
108-83-8
Other Names
  • (iso-C4H9)2CO
  • 2,6-Dimethyl-4-heptanone
  • 2,6-Dimethyl-heptan-4-on
  • 2,6-Dimethylheptan-4-one
  • 2,6-Dimetil-eptan-4-one
  • 2,6-dimethyl-4-heptanone (diisobutyl ketone)
  • DIBK
  • Di-isobutylcetone
  • Diisobutilchetone
  • Diisobutyl ketone
  • Diisobutylketon
  • ISOVALERONE
  • Isobutyl ketone
  • NSC 15136
  • S-DIISOPROPYLACETONE
  • UN 1157
  • Valerone
  • sym-Diisopropylacetone

Physical Properties

Property Value Unit Source
Δcliquid -5705.50 ± 1.10 kJ/mol NIST
Δf -108.90 kJ/mol Joback Calculated Property
Δfgas -357.70 ± 1.20 kJ/mol NIST
Δfliquid -408.60 ± 1.20 kJ/mol NIST
Δfus 13.62 kJ/mol Joback Calculated Property
Δvap [50.90; 51.00] kJ/mol Show Hide
Δvap 51.00 kJ/mol NIST
Δvap 50.92 ± 0.04 kJ/mol NIST
Δvap 50.90 ± 0.10 kJ/mol NIST
IE [8.98; 9.04] eV Show Hide
IE 9.01 ± 0.03 eV NIST
IE 8.98 ± 0.01 eV NIST
IE 9.04 ± 0.03 eV NIST
log10WS -2.39 Crippen Calculated Property
logPoct/wat 2.648 Crippen Calculated Property
McVol 139.240 ml/mol McGowan Calculated Property
NFPA Fire 2 KDB
NFPA Health 1 KDB
Pc 2492.52 kPa Joback Calculated Property
Inp [935.00; 999.00]   Show Hide
Inp 954.70 NIST
Inp 935.00 NIST
Inp 943.00 NIST
Inp 962.10 NIST
Inp 951.20 NIST
Inp 961.00 NIST
Inp 953.00 NIST
Inp 956.00 NIST
Inp 956.00 NIST
Inp 945.00 NIST
Inp 955.00 NIST
Inp 983.00 NIST
Inp 955.00 NIST
Inp Outlier 999.00 NIST
Inp 961.00 NIST
Inp 954.70 NIST
Inp 953.00 NIST
Inp 962.10 NIST
I [1162.00; 1207.00]   Show Hide
I 1189.50 NIST
I 1178.00 NIST
I 1207.00 NIST
I 1162.00 NIST
I 1207.00 NIST
I 1207.00 NIST
Tboil [397.15; 442.60] K Show Hide
Tboil 442.60 K NIST
Tboil 442.55 K NIST
Tboil Outlier 397.15 ± 1.00 K NIST
Tboil 442.50 ± 0.60 K NIST
Tboil 442.50 ± 0.80 K NIST
Tboil 442.50 ± 1.00 K NIST
Tboil 441.30 ± 1.50 K NIST
Tboil 441.20 ± 2.00 K NIST
Tboil 441.20 ± 0.60 K NIST
Tboil 441.39 ± 0.10 K NIST
Tboil 442.00 ± 8.00 K NIST
Tboil 438.15 ± 1.50 K NIST
Tboil 441.00 ± 3.00 K NIST
Tboil 438.90 ± 5.00 K NIST
Tboil 439.00 ± 6.00 K NIST
Tboil 438.00 ± 5.00 K NIST
Tboil 438.15 ± 2.00 K NIST
Tc 640.10 K Joback Calculated Property
Tfus [227.00; 231.70] K Show Hide
Tfus 231.65 K NIST
Tfus 231.60 ± 3.00 K NIST
Tfus 227.00 ± 0.60 K NIST
Tfus 227.00 ± 0.60 K NIST
Tfus 231.70 ± 2.00 K NIST
Tfus 227.11 ± 0.07 K NIST
Vc 0.533 m3/kmol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [297.92; 374.81] J/mol×K [458.31; 640.10] Show Hide
Cp,gas 297.92 J/mol×K 458.31 Joback Calculated Property
Cp,gas 312.19 J/mol×K 488.61 Joback Calculated Property
Cp,gas 325.86 J/mol×K 518.91 Joback Calculated Property
Cp,gas 338.94 J/mol×K 549.20 Joback Calculated Property
Cp,gas 351.45 J/mol×K 579.50 Joback Calculated Property
Cp,gas 363.40 J/mol×K 609.80 Joback Calculated Property
Cp,gas 374.81 J/mol×K 640.10 Joback Calculated Property
Cp,liquid 297.30 J/mol×K 298.15 NIST
η [0.0002572; 0.0112700] Pa×s [211.12; 458.31] Show Hide
η 0.0112700 Pa×s 211.12 Joback Calculated Property
η 0.0035885 Pa×s 252.32 Joback Calculated Property
η 0.0015755 Pa×s 293.52 Joback Calculated Property
η 0.0008471 Pa×s 334.72 Joback Calculated Property
η 0.0005218 Pa×s 375.91 Joback Calculated Property
η 0.0003537 Pa×s 417.11 Joback Calculated Property
η 0.0002572 Pa×s 458.31 Joback Calculated Property
ΔvapH [38.60; 49.80] kJ/mol [308.00; 393.50] Show Hide
ΔvapH 49.80 ± 0.10 kJ/mol 308.00 NIST
ΔvapH 49.30 ± 0.10 kJ/mol 313.00 NIST
ΔvapH 48.40 ± 0.10 kJ/mol 323.00 NIST
ΔvapH 47.90 ± 0.10 kJ/mol 328.00 NIST
ΔvapH 47.10 ± 0.10 kJ/mol 338.00 NIST
ΔvapH 46.60 ± 0.10 kJ/mol 343.00 NIST
ΔvapH 46.10 ± 0.10 kJ/mol 348.00 NIST
ΔvapH 45.20 ± 0.10 kJ/mol 358.00 NIST
ΔvapH 38.60 kJ/mol 379.30 NIST
ΔvapH 46.80 kJ/mol 393.50 NIST
n0 [1.40510; 1.41550]   [293.15; 313.20] Show Hide
n0 1.41550 293.15 (Liquid...
n0 1.41400 293.20 Liquid-...
n0 1.40510 313.20 Liquid-...
ρl [792.50; 809.04] kg/m3 [293.15; 313.20] Show Hide
ρl 804.80 kg/m3 293.15 (Liquid...
ρl 809.04 kg/m3 293.20 Liquid-...
ρl 792.50 kg/m3 313.20 Liquid-...
csound,fluid [1170.53; 1246.91] m/s [293.20; 313.20] Show Hide
csound,fluid 1246.91 m/s 293.20 Liquid-...
csound,fluid 1170.53 m/s 313.20 Liquid-...

Correlations

Property Value Unit Temperature (K) Source
Pvap [1.33; 202.67] kPa [330.63; 467.75] The Yaw... Show Hide
Equationln(Pvp) = A + B/(T + C)
Coefficient A1.50856e+01
Coefficient B-3.94760e+03
Coefficient C-6.38620e+01
Temperature range, min.330.63
Temperature range, max.467.75
Pvap 1.33 kPa 330.63 Calculated Property
Pvap 2.97 kPa 345.87 Calculated Property
Pvap 6.08 kPa 361.10 Calculated Property
Pvap 11.61 kPa 376.34 Calculated Property
Pvap 20.90 kPa 391.57 Calculated Property
Pvap 35.69 kPa 406.81 Calculated Property
Pvap 58.23 kPa 422.04 Calculated Property
Pvap 91.29 kPa 437.28 Calculated Property
Pvap 138.16 kPa 452.51 Calculated Property
Pvap 202.67 kPa 467.75 Calculated Property
Pvap [2.43e-04; 2359.43] kPa [227.17; 615.00] KDB Vap... Show Hide
Equationln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A1.12806e+02
Coefficient B-9.95574e+03
Coefficient C-1.43270e+01
Coefficient D8.33011e-06
Temperature range, min.227.17
Temperature range, max.615.00
Pvap 2.43e-04 kPa 227.17 Calculated Property
Pvap 0.03 kPa 270.26 Calculated Property
Pvap 0.61 kPa 313.35 Calculated Property
Pvap 5.73 kPa 356.45 Calculated Property
Pvap 29.81 kPa 399.54 Calculated Property
Pvap 105.16 kPa 442.63 Calculated Property
Pvap 285.20 kPa 485.72 Calculated Property
Pvap 645.37 kPa 528.82 Calculated Property
Pvap 1288.38 kPa 571.91 Calculated Property
Pvap 2359.43 kPa 615.00 Calculated Property

Similar Compounds

4-Heptanone, 2-methyl-. Neopentyl isobutyl ketone. 3-Hexanone, 5-methyl-. 4-Octanone, 2-methyl-. 2,4-Heptanedione, 6-methyl-. 2-Methyl-4-decanone. 2-Methyltetradecan-4-one. 2-Methyltridecan-4-one. 2,12-Dimethyltridecan-4-one. 2-Pentanone, 4-methyl-1,1,1,3,3-d5-. Methyl Isobutyl Ketone. 2,7-Dimethyloctan-4-one. 3-Hexanone, 2,5-dimethyl-. 4-Nonanone, 2,6,8-trimethyl-. Cyclohexanone, 3,5-dimethyl-, cis-.

Find more compounds similar to 4-Heptanone, 2,6-dimethyl-.

Mixtures

Sources

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

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