Chemical Properties of 2-Hexanone, 5-methyl- (CAS 110-12-3)

2-Hexanone, 5-methyl-

InChI
InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3
InChI Key
FFWSICBKRCICMR-UHFFFAOYSA-N
Formula
C7H14O
SMILES
CC(=O)CCC(C)C
Molecular Weight1
114.19
CAS
110-12-3
Other Names
  • (CH3)2CHCH2CH2COCH3
  • 2-Methyl-5-Hexanone
  • 3-Methylbutyl methyl ketone
  • 5-Methylhexan-2-one
  • 5-methyl-2-hexanone
  • Ketone, methyl isoamyl
  • MIAK
  • Methyl isoamyl ketone
  • Methyl isopentyl ketone
  • UN 2302
  • isoamyl methyl ketone
  • isopentyl methyl ketone
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 0.4344 ChemSep v8.3 pure component data Compiled value
Tig 698.15 K NCMS SOLV-DB
Tflash,cc 309.15 K NCMS SOLV-DB
ΔfG° -122.00 kJ/mol ChemSep v8.3 pure component data Compiled value
ΔfH°gas -304.00 kJ/mol ChemSep v8.3 pure component data Compiled value
ΔfusH° 11.96 kJ/mol Joback Calculated Property
ΔvapH° 37.69 kJ/mol NCMS SOLV-DB
IE 9.28 ± 0.01 eV NIST
log10WS -1.33 Aq. Solubility Prediction
logPoct/wat 1.718 NCMS SOLV-DB
McVol 111.060 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 2970.00 kPa ChemSep v8.3 pure component data Compiled value
Ptriple 2.42e-05 kPa ChemSep v8.3 pure component data Compiled value
Inp [819.00; 865.00]   Show Hide
Inp 836.50 NIST
Inp 838.00 NIST
Inp 835.00 NIST
Inp 836.00 NIST
Inp 837.00 NIST
Inp 836.00 NIST
Inp 819.00 NIST
Inp 857.00 NIST
Inp 825.00 NIST
Inp 830.90 NIST
Inp Outlier 862.00 NIST
Inp Outlier 862.00 NIST
Inp 835.00 NIST
Inp 832.00 NIST
Inp 825.00 NIST
Inp 832.00 NIST
Inp 832.00 NIST
Inp 832.00 NIST
Inp 835.00 NIST
Inp Outlier 865.00 NIST
Inp 831.00 NIST
Inp 836.00 NIST
Inp 839.00 NIST
Inp 835.00 NIST
Inp 825.00 NIST
Inp 835.00 NIST
Inp 836.00 NIST
Inp 828.00 NIST
Inp Outlier 862.00 NIST
Inp 857.00 NIST
Inp 832.00 NIST
Inp 835.00 NIST
Inp 831.00 NIST
Ip [1140.00; 1190.00]   Show Hide
Ip 1172.10 NIST
Ip 1156.10 NIST
Ip 1160.90 NIST
Ip 1166.30 NIST
Ip 1150.00 NIST
Ip 1142.00 NIST
Ip 1168.00 NIST
Ip Outlier 1190.00 NIST
Ip 1155.00 NIST
Ip 1154.00 NIST
Ip 1186.00 NIST
Ip 1141.00 NIST
Ip 1146.00 NIST
Ip 1154.00 NIST
Ip 1140.00 NIST
Ip 1188.00 NIST
Ip 1156.00 NIST
Ip 1154.00 NIST
Ip 1140.00 NIST
Tboil [407.65; 418.15] K Show Hide
Tboil 417.95 K ChemSep v8.3 pure component data Compiled value
Tboil 418.15 K NCMS SOLV-DB
Tboil 417.20 K NIST
Tboil 418.05 K NIST
Tboil 417.35 ± 1.00 K NIST
Tboil 409.05 ± 1.00 K NIST
Tboil 417.40 ± 0.50 K NIST
Tboil 408.15 ± 2.00 K NIST
Tboil 417.00 ± 3.00 K NIST
Tboil 416.45 ± 1.00 K NIST
Tboil 417.15 ± 2.00 K NIST
Tboil 417.15 ± 2.00 K NIST
Tboil 410.15 ± 2.00 K NIST
Tboil 407.65 ± 2.00 K NIST
Tboil 416.15 ± 2.00 K NIST
Tboil 416.00 ± 5.00 K NIST
Tc [601.00; 604.10] K Show Hide
Tc 604.10 K IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value
Tc 601.00 K ChemSep v8.3 pure component data Compiled value
Tfus [199.15; 199.30] K Show Hide
Tfus 199.15 K Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus 199.25 K ChemSep v8.3 pure component data Compiled value
Tfus 199.15 K NCMS SOLV-DB
Tfus 199.25 K NIST
Tfus 199.30 ± 0.60 K NIST
Ttriple 199.25 K ChemSep v8.3 pure component data Compiled value
UQi 4.49 ChemSep v8.3 pure component data Compiled value
URi 5.27 ChemSep v8.3 pure component data Compiled value
Vc 0.421 m3/kmol ChemSep v8.3 pure component data Compiled value
Zc 0.2500000 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
η 0.0007000 Pa×s 298.15 NCMS SOLV-DB
Pvap 0.69 kPa 298.15 NCMS SOLV-DB
n0 [1.40510; 1.40740]   [293.15; 298.15] Show Hide
n0 1.40740 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 1.40510 293.20 Experimental and Correlational Study of Phase Equilibria in Aqueous Solutions of Formic and Butyric Acids with Isoamyl Acetate and Methyl Isoamyl Ketone at T = 298.15 K
n0 1.40700 298.15 NCMS SOLV-DB
ρl 887.90 kg/m3 293.20 Experimental study of phase equilibria in aqueous mixtures of phosphoric acid with isoamyl acetate and methyl isoamyl ketone at T = (298.2, 308.2, and 318.2) K
γ 0.03 N/m 298.15 NCMS SOLV-DB

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [156.92; 396.75] J/mol×K [273.00; 1200.00] 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 A9.68320e+01
Coefficient B-5.30600e+02
Coefficient C5.97024e+00
Coefficient D2.84830e-04
Coefficient E-1.15520e-07
Temperature range, min.273.00
Temperature range, max.1200.00
Cp,gas 156.92 J/mol×K 273.00 Calculated Property
Cp,gas 201.40 J/mol×K 376.00 Calculated Property
Cp,gas 241.21 J/mol×K 479.00 Calculated Property
Cp,gas 275.44 J/mol×K 582.00 Calculated Property
Cp,gas 304.63 J/mol×K 685.00 Calculated Property
Cp,gas 329.50 J/mol×K 788.00 Calculated Property
Cp,gas 350.70 J/mol×K 891.00 Calculated Property
Cp,gas 368.73 J/mol×K 994.00 Calculated Property
Cp,gas 383.98 J/mol×K 1097.00 Calculated Property
Cp,gas 396.75 J/mol×K 1200.00 Calculated Property
Property Value Unit Temperature (K) Source
Cp,liquid [204.65; 290.83] J/mol×K [199.25; 417.95] 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 A1.25240e+02
Coefficient B1.63140e+02
Coefficient C2.20334e+00
Coefficient D7.48830e-03
Coefficient E-3.51440e-06
Temperature range, min.199.25
Temperature range, max.417.95
Cp,liquid 204.65 J/mol×K 199.25 Calculated Property
Cp,liquid 209.30 J/mol×K 223.55 Calculated Property
Cp,liquid 215.41 J/mol×K 247.85 Calculated Property
Cp,liquid 222.80 J/mol×K 272.15 Calculated Property
Cp,liquid 231.37 J/mol×K 296.45 Calculated Property
Cp,liquid 241.09 J/mol×K 320.75 Calculated Property
Cp,liquid 251.91 J/mol×K 345.05 Calculated Property
Cp,liquid 263.81 J/mol×K 369.35 Calculated Property
Cp,liquid 276.80 J/mol×K 393.65 Calculated Property
Cp,liquid 290.83 J/mol×K 417.95 Calculated Property
Property Value Unit Temperature (K) Source
η [0.0058816; 0.0001125] Pa×s [199.25; 501.00] 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-1.52920e+01
Coefficient B1.38870e+03
Coefficient C6.13360e-01
Coefficient D-1.53720e-06
Coefficient E2.00000e+00
Temperature range, min.199.25
Temperature range, max.501.00
η 0.0058816 Pa×s 199.25 Calculated Property
η 0.0023189 Pa×s 232.78 Calculated Property
η 0.0011581 Pa×s 266.31 Calculated Property
η 0.0006752 Pa×s 299.83 Calculated Property
η 0.0004377 Pa×s 333.36 Calculated Property
η 0.0003060 Pa×s 366.89 Calculated Property
η 0.0002260 Pa×s 400.42 Calculated Property
η 0.0001740 Pa×s 433.94 Calculated Property
η 0.0001382 Pa×s 467.47 Calculated Property
η 0.0001125 Pa×s 501.00 Calculated Property
Property Value Unit Temperature (K) Source
ΔvapH [55.15; 0.00] kJ/mol [199.25; 601.00] 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 A8.00537e+01
Coefficient B1.17745e+00
Coefficient C-7.08374e-01
Coefficient D-2.21424e-01
Coefficient E1.84955e-01
Critical temperature, Tc (K)6.01000e+02
Temperature range, min.199.25
Temperature range, max.601.00
ΔvapH 55.15 kJ/mol 199.25 Calculated Property
ΔvapH 51.01 kJ/mol 243.89 Calculated Property
ΔvapH 47.23 kJ/mol 288.53 Calculated Property
ΔvapH 43.73 kJ/mol 333.17 Calculated Property
ΔvapH 40.39 kJ/mol 377.81 Calculated Property
ΔvapH 37.07 kJ/mol 422.44 Calculated Property
ΔvapH 33.51 kJ/mol 467.08 Calculated Property
ΔvapH 29.25 kJ/mol 511.72 Calculated Property
ΔvapH 23.06 kJ/mol 556.36 Calculated Property
ΔvapH 0.00 kJ/mol 601.00 Calculated Property
Property Value Unit Temperature (K) Source
Pvap [1.33; 202.67] kPa [311.86; 439.81] The Yaws Handbook of Vapor Pressure Show Hide
Equationln(Y) = A + B/(T + C)
Y is Pvap in kPa, T in K
Coefficient A1.53053e+01
Coefficient B-3.82231e+03
Coefficient C-5.73400e+01
Temperature range, min.311.86
Temperature range, max.439.81
Pvap 1.33 kPa 311.86 Calculated Property
Pvap 2.95 kPa 326.08 Calculated Property
Pvap 6.03 kPa 340.29 Calculated Property
Pvap 11.51 kPa 354.51 Calculated Property
Pvap 20.70 kPa 368.73 Calculated Property
Pvap 35.38 kPa 382.94 Calculated Property
Pvap 57.82 kPa 397.16 Calculated Property
Pvap 90.83 kPa 411.38 Calculated Property
Pvap 137.79 kPa 425.59 Calculated Property
Pvap 202.67 kPa 439.81 Calculated Property
Pvap [2.52e-05; 2980.28] kPa [199.25; 601.00] 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 A1.07212e+02
Coefficient B-9.18000e+03
Coefficient C-1.36130e+01
Coefficient D8.76560e-06
Coefficient E2.00000e+00
Temperature range, min.199.25
Temperature range, max.601.00
Pvap 2.52e-05 kPa 199.25 Calculated Property
Pvap 8.80e-03 kPa 243.89 Calculated Property
Pvap 0.37 kPa 288.53 Calculated Property
Pvap 4.75 kPa 333.17 Calculated Property
Pvap 29.39 kPa 377.81 Calculated Property
Pvap 114.54 kPa 422.44 Calculated Property
Pvap 329.74 kPa 467.08 Calculated Property
Pvap 775.30 kPa 511.72 Calculated Property
Pvap 1590.81 kPa 556.36 Calculated Property
Pvap 2980.28 kPa 601.00 Calculated Property
Pvap [2.42e-05; 2974.72] kPa [199.25; 601.00] 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 A1.08727e+02
Coefficient B-9.25172e+03
Coefficient C-1.38402e+01
Coefficient D8.92111e-06
Coefficient E0.00000e+00
Temperature range, min.199.25
Temperature range, max.601.00
Pvap 2.42e-05 kPa 199.25 Calculated Property
Pvap 8.64e-03 kPa 243.89 Calculated Property
Pvap 0.37 kPa 288.53 Calculated Property
Pvap 4.74 kPa 333.17 Calculated Property
Pvap 29.36 kPa 377.81 Calculated Property
Pvap 114.46 kPa 422.44 Calculated Property
Pvap 329.40 kPa 467.08 Calculated Property
Pvap 774.07 kPa 511.72 Calculated Property
Pvap 1587.72 kPa 556.36 Calculated Property
Pvap 2974.72 kPa 601.00 Calculated Property
Property Value Unit Temperature (K) Source
ρl [887.76; 264.28] kg/m3 [199.25; 601.00] 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 A6.78673e+01
Coefficient B2.56800e-01
Coefficient C6.01000e+02
Coefficient D2.85710e-01
Temperature range, min.199.25
Temperature range, max.601.00
ρl 887.76 kg/m3 199.25 Calculated Property
ρl 852.86 kg/m3 243.89 Calculated Property
ρl 816.27 kg/m3 288.53 Calculated Property
ρl 777.55 kg/m3 333.17 Calculated Property
ρl 736.11 kg/m3 377.81 Calculated Property
ρl 690.98 kg/m3 422.44 Calculated Property
ρl 640.52 kg/m3 467.08 Calculated Property
ρl 581.40 kg/m3 511.72 Calculated Property
ρl 504.61 kg/m3 556.36 Calculated Property
ρl 264.28 kg/m3 601.00 Calculated Property
Property Value Unit Temperature (K) Source
γ [0.04; 7.64e-07] N/m [199.25; 596.58] 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-1.03010e-02
Coefficient B6.76280e+01
Coefficient C-3.39710e+00
Coefficient D1.09210e-03
Coefficient E-5.45990e-06
CommentRange stopped where the equation turns negative; ChemSep gives it to 601 K.
Temperature range, min.199.25
Temperature range, max.596.58
γ 0.04 N/m 199.25 Calculated Property
γ 0.03 N/m 243.40 Calculated Property
γ 0.03 N/m 287.55 Calculated Property
γ 0.02 N/m 331.69 Calculated Property
γ 0.02 N/m 375.84 Calculated Property
γ 0.01 N/m 419.99 Calculated Property
γ 0.01 N/m 464.14 Calculated Property
γ 0.01 N/m 508.29 Calculated Property
γ 0.00 N/m 552.43 Calculated Property
γ 7.64e-07 N/m 596.58 Calculated Property
Property Value Unit Temperature (K) Source
λgas [0.00; 0.12] W/m×K [199.25; 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 A1.46740e+03
Coefficient B1.04380e+00
Coefficient C1.71300e+10
Coefficient D-1.53850e+11
Temperature range, min.199.25
Temperature range, max.1000.00
λgas 0.00 W/m×K 199.25 Calculated Property
λgas 0.01 W/m×K 288.22 Calculated Property
λgas 0.02 W/m×K 377.19 Calculated Property
λgas 0.02 W/m×K 466.17 Calculated Property
λgas 0.04 W/m×K 555.14 Calculated Property
λgas 0.05 W/m×K 644.11 Calculated Property
λgas 0.06 W/m×K 733.08 Calculated Property
λgas 0.08 W/m×K 822.06 Calculated Property
λgas 0.10 W/m×K 911.03 Calculated Property
λgas 0.12 W/m×K 1000.00 Calculated Property
Property Value Unit Temperature (K) Source
λliquid [0.18; 0.10] W/m×K [180.30; 480.30] 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-1.82330e-01
Coefficient B1.71240e+01
Coefficient C-1.05950e+00
Coefficient D-4.02980e-05
Coefficient E-9.95470e-07
Temperature range, min.180.30
Temperature range, max.480.30
λliquid 0.18 W/m×K 180.30 Calculated Property
λliquid 0.17 W/m×K 213.63 Calculated Property
λliquid 0.16 W/m×K 246.97 Calculated Property
λliquid 0.15 W/m×K 280.30 Calculated Property
λliquid 0.15 W/m×K 313.63 Calculated Property
λliquid 0.14 W/m×K 346.97 Calculated Property
λliquid 0.13 W/m×K 380.30 Calculated Property
λliquid 0.12 W/m×K 413.63 Calculated Property
λliquid 0.11 W/m×K 446.97 Calculated Property
λliquid 0.10 W/m×K 480.30 Calculated Property

Similar Compounds

5-Nonanone, 2,8-dimethyl-. 3-Heptanone, 6-methyl-. 2-Methyl-5-nonanone. 4-Octanone, 7-methyl-. 2-Heptanone, 5-methyl-. 5-Undecanone, 2-methyl-. 5-Decanone, 2-methyl-. 2-Octanone, 7-methyl-. 10-Methyl-2-undecanone. 2-Decanone, 9-methyl. 8-methylnonan-2-one. 5-methyl-2-octanone. 2-Heptanone, 6-methyl-. Cyclohexanone, 4-methyl-. 2,7-DIMETHYLOCTAN-4-ONE.

Find more compounds similar to 2-Hexanone, 5-methyl-.

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.