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

4-Heptanone, 2,6-dimethyl-

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-heptan-4-on
  • 2,6-Dimethylheptan-4-one
  • 2,6-Dimetil-eptan-4-one
  • 2,6-dimethyl-4-heptanone
  • 2,6-dimethyl-4-heptanone (diisobutyl ketone)
  • DIBK
  • Di-isobutylcetone
  • Diisobutilchetone
  • Diisobutylketon
  • Isovalerone
  • NSC 15136
  • UN 1157
  • Valerone
  • diisobutyl ketone
  • isobutyl ketone
  • s-diisopropylacetone
  • sym-Diisopropylacetone
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry. Do not hesitate to contact us for your projects.

Physical Properties

Property Value Unit Source
ω 0.5116 ChemSep v8.3 pure component data Compiled value
Tig 669.15 K NCMS SOLV-DB
ΔcH°liquid -5705.50 ± 1.10 kJ/mol NIST
μ 2.66 debye ChemSep v8.3 pure component data Compiled value
Tflash,cc 322.15 K NCMS SOLV-DB
ΔfG° -113.00 kJ/mol ChemSep v8.3 pure component data Compiled value
ΔfH°gas [-357.70; -357.60] kJ/mol Show Hide
ΔfH°gas -357.60 kJ/mol ChemSep v8.3 pure component data Compiled value
ΔfH°gas -357.70 ± 1.20 kJ/mol NIST
ΔfH°liquid -408.60 ± 1.20 kJ/mol NIST
ΔfusH° 13.62 kJ/mol Joback Calculated Property
ΔvapH° [50.90; 51.00] kJ/mol Show Hide
ΔvapH° 50.92 kJ/mol NCMS SOLV-DB
ΔvapH° 51.00 kJ/mol NIST
ΔvapH° 50.92 ± 0.04 kJ/mol NIST
ΔvapH° 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 -2.99 Relay (1.0) Calculated Property
logPoct/wat 2.646 NCMS SOLV-DB
McVol 139.240 ml/mol McGowan Calculated Property
NFPA Fire [%!d(float64=2); %!d(float64=2)]   Show Hide
NFPA Fire 2 KDB
NFPA Fire 2 NCMS SOLV-DB
NFPA Health [%!d(float64=1); %!d(float64=1)]   Show Hide
NFPA Health 1 KDB
NFPA Health 1 NCMS SOLV-DB
NFPA Safety 0 NCMS SOLV-DB
Pc 2530.00 kPa ChemSep v8.3 pure component data Compiled value
pKa 21.00 NCMS SOLV-DB
Ptriple 2.50e-04 kPa ChemSep v8.3 pure component data Compiled value
Inp [935.00; 999.00]   Show Hide
Inp 961.00 NIST
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 945.00 NIST
Inp 955.00 NIST
Inp 983.00 NIST
Inp 955.00 NIST
Inp Outlier 999.00 NIST
Inp 953.00 NIST
Inp 954.70 NIST
Inp 962.10 NIST
Ip [1162.00; 1207.00]   Show Hide
Ip 1189.50 NIST
Ip 1178.00 NIST
Ip 1207.00 NIST
Ip 1162.00 NIST
Ip 1207.00 NIST
Ip 1207.00 NIST
Tboil [397.15; 442.60] K Show Hide
Tboil 441.40 K ChemSep v8.3 pure component data Compiled value
Tboil 441.39 K NCMS SOLV-DB
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 620.00 K ChemSep v8.3 pure component data Compiled value
Tfus [227.00; 231.70] K Show Hide
Tfus 231.40 K Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus 227.00 K ChemSep v8.3 pure component data Compiled value
Tfus 227.11 K NCMS SOLV-DB
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
Ttriple 227.17 K ChemSep v8.3 pure component data Compiled value
UQi 5.57 ChemSep v8.3 pure component data Compiled value
URi 6.62 ChemSep v8.3 pure component data Compiled value
Vc 0.522 m3/kmol ChemSep v8.3 pure component data Compiled value
Zc 0.2530000 ChemSep v8.3 pure component data Compiled value
Zra 0.25 ChemSep v8.3 pure component data Compiled value

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,liquid 297.30 J/mol×K 298.15 NIST
η 0.0009030 Pa×s 298.15 NCMS SOLV-DB
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
Pvap 0.22 kPa 298.15 NCMS SOLV-DB
n0 [1.41100; 1.41550]   [293.15; 298.15] Show Hide
n0 1.41550 293.15 (Liquid + liquid) equilibria of (water + propionic acid + methyl isoamyl ketone or diisobutyl ketone or ethyl isoamyl keton) at T = 298.2 K
n0 1.41100 298.15 NCMS SOLV-DB
ρl [792.50; 809.04] kg/m3 [293.20; 313.20] Show Hide
ρl 809.04 kg/m3 293.20 Liquid-liquid equilibrium data and thermophysical properties for ternary systems composed of water, acetic acid and different solvents
ρl 792.50 kg/m3 313.20 Liquid-liquid equilibrium data and thermophysical properties for ternary systems composed of water, acetic acid and different solvents
γ 0.02 N/m 298.15 NCMS SOLV-DB

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [174.92; 543.34] J/mol×K [227.17; 1500.00] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A + exp(B/T + C + D·T + E·T²)
Y is Cp,gas in J/mol×K, T in K
Coefficient A1.18320e+02
Coefficient B-5.05350e+02
Coefficient C6.20224e+00
Coefficient D2.80360e-04
Coefficient E-1.03890e-07
Temperature range, min.227.17
Temperature range, max.1500.00
Cp,gas 174.92 J/mol×K 227.17 Calculated Property
Cp,gas 255.38 J/mol×K 368.60 Calculated Property
Cp,gas 324.22 J/mol×K 510.02 Calculated Property
Cp,gas 379.46 J/mol×K 651.45 Calculated Property
Cp,gas 423.79 J/mol×K 792.87 Calculated Property
Cp,gas 459.57 J/mol×K 934.30 Calculated Property
Cp,gas 488.44 J/mol×K 1075.72 Calculated Property
Cp,gas 511.55 J/mol×K 1217.15 Calculated Property
Cp,gas 529.66 J/mol×K 1358.57 Calculated Property
Cp,gas 543.34 J/mol×K 1500.00 Calculated Property
Property Value Unit Temperature (K) Source
Cp,liquid [286.93; 378.26] J/mol×K [307.50; 457.50] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A + exp(B/T + C + D·T + E·T²)
Y is Cp,liquid in J/mol×K, T in K
Coefficient A8.58340e+01
Coefficient B-1.02600e+02
Coefficient C4.79424e+00
Coefficient D3.39780e-03
Coefficient E-2.13210e-06
Temperature range, min.307.50
Temperature range, max.457.50
Cp,liquid 286.93 J/mol×K 307.50 Calculated Property
Cp,liquid 297.53 J/mol×K 324.17 Calculated Property
Cp,liquid 308.04 J/mol×K 340.83 Calculated Property
Cp,liquid 318.47 J/mol×K 357.50 Calculated Property
Cp,liquid 328.79 J/mol×K 374.17 Calculated Property
Cp,liquid 338.99 J/mol×K 390.83 Calculated Property
Cp,liquid 349.06 J/mol×K 407.50 Calculated Property
Cp,liquid 358.98 J/mol×K 424.17 Calculated Property
Cp,liquid 368.72 J/mol×K 440.83 Calculated Property
Cp,liquid 378.26 J/mol×K 457.50 Calculated Property
Property Value Unit Temperature (K) Source
η [0.0053987; 0.0002056] Pa×s [227.17; 492.00] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = exp(A + B/T + C·ln(T) + D·T^E)
Y is η in Pa×s, T in K
Coefficient A-7.46920e+01
Coefficient B4.01860e+03
Coefficient C9.60180e+00
Coefficient D-6.12160e-06
Coefficient E2.00000e+00
Temperature range, min.227.17
Temperature range, max.492.00
η 0.0053987 Pa×s 227.17 Calculated Property
η 0.0020958 Pa×s 256.60 Calculated Property
η 0.0010761 Pa×s 286.02 Calculated Property
η 0.0006668 Pa×s 315.45 Calculated Property
η 0.0004701 Pa×s 344.87 Calculated Property
η 0.0003626 Pa×s 374.30 Calculated Property
η 0.0002981 Pa×s 403.72 Calculated Property
η 0.0002562 Pa×s 433.15 Calculated Property
η 0.0002271 Pa×s 462.57 Calculated Property
η 0.0002056 Pa×s 492.00 Calculated Property
Property Value Unit Temperature (K) Source
ΔvapH [55.03; 9.51] kJ/mol [227.17; 615.00] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A·(1 − Tr)^(B + C·Tr + D·Tr² + E·Tr³), Tr = T/Tc
Y is ΔvapH in kJ/mol, T in K
Coefficient A4.91610e+01
Coefficient B-1.65090e+00
Coefficient C5.89370e+00
Coefficient D-6.63070e+00
Coefficient E2.73540e+00
Critical temperature, Tc (K)6.20000e+02
Temperature range, min.227.17
Temperature range, max.615.00
ΔvapH 55.03 kJ/mol 227.17 Calculated Property
ΔvapH 52.51 kJ/mol 270.26 Calculated Property
ΔvapH 49.60 kJ/mol 313.35 Calculated Property
ΔvapH 46.48 kJ/mol 356.45 Calculated Property
ΔvapH 43.18 kJ/mol 399.54 Calculated Property
ΔvapH 39.61 kJ/mol 442.63 Calculated Property
ΔvapH 35.54 kJ/mol 485.72 Calculated Property
ΔvapH 30.47 kJ/mol 528.82 Calculated Property
ΔvapH 23.38 kJ/mol 571.91 Calculated Property
ΔvapH 9.51 kJ/mol 615.00 Calculated Property
Property Value Unit Temperature (K) Source
Pvap [1.33; 202.67] kPa [330.63; 467.75] The Yaws Handbook of Vapor Pressure Show Hide
Equationln(Y) = A + B/(T + C)
Y is Pvap in kPa, T in K
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 [2.36e-04; 2365.22] kPa [227.17; 615.00] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = exp(A + B/T + C·ln(T) + D·T^E)
Y is Pvap in kPa, T in K
Coefficient A1.15271e+02
Coefficient B-1.00643e+04
Coefficient C-1.47018e+01
Coefficient D8.65215e-06
Coefficient E2.00000e+00
Temperature range, min.227.17
Temperature range, max.615.00
Pvap 2.36e-04 kPa 227.17 Calculated Property
Pvap 0.03 kPa 270.26 Calculated Property
Pvap 0.61 kPa 313.35 Calculated Property
Pvap 5.72 kPa 356.45 Calculated Property
Pvap 29.76 kPa 399.54 Calculated Property
Pvap 104.98 kPa 442.63 Calculated Property
Pvap 284.66 kPa 485.72 Calculated Property
Pvap 644.43 kPa 528.82 Calculated Property
Pvap 1288.27 kPa 571.91 Calculated Property
Pvap 2365.22 kPa 615.00 Calculated Property
Pvap [2.43e-04; 2359.43] kPa [227.17; 615.00] KDB Vapor Pressure Data Show Hide
Equationln(Y) = A + B/T + C·ln(T) + D·T² + E/T²
Y is Pvap in kPa, T in K
Coefficient A1.12806e+02
Coefficient B-9.95574e+03
Coefficient C-1.43270e+01
Coefficient D8.33011e-06
Coefficient E0.00000e+00
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
Property Value Unit Temperature (K) Source
ρl [853.56; 449.88] kg/m3 [227.17; 594.59] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A / B^(1 + (1 − T/C)^D)
Y is ρl in kg/m3, T in K
Coefficient A5.38089e+01
Coefficient B2.32310e-01
Coefficient C6.20000e+02
Coefficient D2.46640e-01
Temperature range, min.227.17
Temperature range, max.594.59
ρl 853.56 kg/m3 227.17 Calculated Property
ρl 824.35 kg/m3 267.99 Calculated Property
ρl 793.60 kg/m3 308.82 Calculated Property
ρl 760.97 kg/m3 349.64 Calculated Property
ρl 725.98 kg/m3 390.47 Calculated Property
ρl 687.91 kg/m3 431.29 Calculated Property
ρl 645.57 kg/m3 472.12 Calculated Property
ρl 596.83 kg/m3 512.94 Calculated Property
ρl 536.96 kg/m3 553.77 Calculated Property
ρl 449.88 kg/m3 594.59 Calculated Property
Property Value Unit Temperature (K) Source
γ [0.03; 1.21e-04] N/m [227.17; 615.00] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A + exp(B/T + C + D·T + E·T²)
Y is γ in N/m, T in K
Coefficient A-9.44570e-03
Coefficient B5.80920e+01
Coefficient C-3.51490e+00
Coefficient D1.16420e-03
Coefficient E-5.14250e-06
Temperature range, min.227.17
Temperature range, max.615.00
γ 0.03 N/m 227.17 Calculated Property
γ 0.03 N/m 270.26 Calculated Property
γ 0.02 N/m 313.35 Calculated Property
γ 0.02 N/m 356.45 Calculated Property
γ 0.01 N/m 399.54 Calculated Property
γ 0.01 N/m 442.63 Calculated Property
γ 0.01 N/m 485.72 Calculated Property
γ 0.01 N/m 528.82 Calculated Property
γ 0.00 N/m 571.91 Calculated Property
γ 1.21e-04 N/m 615.00 Calculated Property
Property Value Unit Temperature (K) Source
λgas [0.01; 0.12] W/m×K [227.17; 1000.00] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A·T^B / (1 + C/T + D/T²)
Y is λgas in W/m×K, T in K
Coefficient A-3.80230e+05
Coefficient B2.48400e-02
Coefficient C1.33630e+08
Coefficient D-3.95230e+12
Temperature range, min.227.17
Temperature range, max.1000.00
λgas 0.01 W/m×K 227.17 Calculated Property
λgas 0.01 W/m×K 313.04 Calculated Property
λgas 0.02 W/m×K 398.91 Calculated Property
λgas 0.03 W/m×K 484.78 Calculated Property
λgas 0.04 W/m×K 570.65 Calculated Property
λgas 0.05 W/m×K 656.52 Calculated Property
λgas 0.06 W/m×K 742.39 Calculated Property
λgas 0.08 W/m×K 828.26 Calculated Property
λgas 0.10 W/m×K 914.13 Calculated Property
λgas 0.12 W/m×K 1000.00 Calculated Property
Property Value Unit Temperature (K) Source
λliquid [0.18; 0.09] W/m×K [184.50; 492.00] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A + exp(B/T + C + D·T + E·T²)
Y is λliquid in W/m×K, T in K
Coefficient A-1.20880e-01
Coefficient B2.22500e+01
Coefficient C-1.29740e+00
Coefficient D8.89030e-06
Coefficient E-1.20790e-06
Temperature range, min.184.50
Temperature range, max.492.00
λliquid 0.18 W/m×K 184.50 Calculated Property
λliquid 0.17 W/m×K 218.67 Calculated Property
λliquid 0.16 W/m×K 252.83 Calculated Property
λliquid 0.15 W/m×K 287.00 Calculated Property
λliquid 0.14 W/m×K 321.17 Calculated Property
λliquid 0.13 W/m×K 355.33 Calculated Property
λliquid 0.12 W/m×K 389.50 Calculated Property
λliquid 0.11 W/m×K 423.67 Calculated Property
λliquid 0.10 W/m×K 457.83 Calculated Property
λliquid 0.09 W/m×K 492.00 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-Methyltridecan-4-one. 2-Methyl-4-decanone. 2-Methyltetradecan-4-one. 2,12-Dimethyltridecan-4-one. Methyl Isobutyl Ketone. 2-Pentanone, 4-methyl-1,1,1,3,3-d5-. 2,7-DIMETHYLOCTAN-4-ONE. 3-Hexanone, 2,5-dimethyl-. 4-Nonanone, 2,6,8-trimethyl-. trans-3,5-Dimethylcyclohexanone.

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

Mixtures

Sources

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
These property values are available through the Cheméo API. A free account gives you an access key.