Chemical Properties of Methyl isobutyrate (CAS 547-63-7)

Methyl isobutyrate

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InChI
InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3
InChI Key
BHIWKHZACMWKOJ-UHFFFAOYSA-N
Formula
C5H10O2
SMILES
COC(=O)C(C)C
Molecular Weight1
102.13
CAS
547-63-7
Other Names
  • (CH3)2CHC(O)OCH3
  • Isobutyric acid, methyl ester
  • METHYL 2-METHYLPROPANOATE
  • METHYL ESTER ISOBUTYRIC ACID
  • METHYL ISOBUTANOATE
  • Methyl 2-methylpropionate
  • Methyl methylpropanoate
  • Methylester kyseliny isomaselne
  • NSC 126780
  • Propanoic acid, 2-methyl-, methyl ester
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Physical Properties

Property Value Unit Source
ω 0.3620 KDB
PAff 836.60 kJ/mol NIST
BasG 805.70 kJ/mol NIST
μ 2.00 debye KDB
Δf -245.14 kJ/mol Joback Calculated Property
Δfgas -396.61 kJ/mol Joback Calculated Property
Δfus 7.97 kJ/mol Joback Calculated Property
Δvap [33.40; 37.42] kJ/mol Show Hide
Δvap 37.42 kJ/mol NIST
Δvap 33.40 ± 0.02 kJ/mol NIST
IE [9.86; 9.98] eV Show Hide
IE 9.86 eV NIST
IE 9.98 ± 0.02 eV NIST
log10WS -0.54 Crippen Calculated Property
logPoct/wat 0.815 Crippen Calculated Property
McVol 88.750 ml/mol McGowan Calculated Property
Pc [3430.00; 3432.00] kPa Show Hide
Pc 3430.00 kPa KDB
Pc 3432.00 ± 81.06 kPa NIST
Pc 3430.40 ± 40.00 kPa NIST
ρc [301.19; 301.70] kg/m3 Show Hide
ρc 301.19 ± 10.01 kg/m3 NIST
ρc 301.70 ± 4.09 kg/m3 NIST
Inp [623.00; 697.00]   Show Hide
Inp 671.00 NIST
Inp Outlier 628.00 NIST
Inp Outlier 628.00 NIST
Inp 665.00 NIST
Inp 669.00 NIST
Inp Outlier 623.00 NIST
Inp 669.00 NIST
Inp 665.00 NIST
Inp 684.00 NIST
Inp 685.00 NIST
Inp 691.00 NIST
Inp 690.00 NIST
Inp 697.00 NIST
Inp 684.00 NIST
Inp 676.00 NIST
Inp 667.00 NIST
Inp 679.00 NIST
Inp 673.00 NIST
Inp 691.60 NIST
Inp 694.00 NIST
Inp 681.00 NIST
Inp 673.00 NIST
Inp 670.00 NIST
Inp 681.00 NIST
Inp 690.00 NIST
Inp 665.00 NIST
Inp 684.00 NIST
Inp 673.00 NIST
Inp 685.00 NIST
Inp 684.00 NIST
Inp 671.00 NIST
Inp 681.00 NIST
Inp 685.00 NIST
Inp 684.00 NIST
Inp 665.00 NIST
I [900.00; 940.00]   Show Hide
I 915.00 NIST
I Outlier 900.00 NIST
I 924.00 NIST
I 910.00 NIST
I 916.00 NIST
I 924.00 NIST
I 924.00 NIST
I 903.00 NIST
I 930.00 NIST
I 919.00 NIST
I 927.00 NIST
I 921.00 NIST
I 922.00 NIST
I 919.00 NIST
I 924.00 NIST
I 924.00 NIST
I 913.00 NIST
I 920.00 NIST
I 922.00 NIST
I Outlier 940.00 NIST
I 913.00 NIST
I 903.00 NIST
I 930.00 NIST
I 915.00 NIST
Tboil [355.70; 384.55] K Show Hide
Tboil 365.60 K KDB
Tboil 363.20 K NIST
Tboil 365.50 K NIST
Tboil 365.60 K NIST
Tboil 372.15 ± 1.00 K NIST
Tboil 365.15 ± 2.00 K NIST
Tboil 367.00 ± 2.00 K NIST
Tboil Outlier 355.70 ± 0.50 K NIST
Tboil 365.45 ± 1.00 K NIST
Tboil 365.50 ± 0.50 K NIST
Tboil 365.45 ± 1.00 K NIST
Tboil 365.70 ± 0.30 K NIST
Tboil 364.95 ± 2.00 K NIST
Tboil Outlier 384.55 ± 1.00 K NIST
Tboil 365.45 ± 1.00 K NIST
Tboil 365.00 ± 1.00 K NIST
Tboil 365.55 ± 1.00 K NIST
Tboil 365.45 ± 1.00 K NIST
Tc [540.70; 546.80] K Show Hide
Tc 540.80 K KDB
Tc 540.70 ± 1.00 K NIST
Tc 540.70 ± 1.00 K NIST
Tc 546.80 ± 6.00 K NIST
Tfus [187.15; 188.50] K Show Hide
Tfus 188.40 K KDB
Tfus 187.15 ± 1.50 K NIST
Tfus 188.50 ± 0.25 K NIST
Vc 0.339 m3/kmol KDB
Zc 0.2585950 KDB

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [163.44; 211.93] J/mol×K [389.65; 572.47] Show Hide
Cp,gas 163.44 J/mol×K 389.65 Joback Calculated Property
Cp,gas 172.19 J/mol×K 420.12 Joback Calculated Property
Cp,gas 180.68 J/mol×K 450.59 Joback Calculated Property
Cp,gas 188.90 J/mol×K 481.06 Joback Calculated Property
Cp,gas 196.85 J/mol×K 511.53 Joback Calculated Property
Cp,gas 204.52 J/mol×K 542.00 Joback Calculated Property
Cp,gas 211.93 J/mol×K 572.47 Joback Calculated Property
η [0.0002653; 0.0043372] Pa×s [203.27; 389.65] Show Hide
η 0.0043372 Pa×s 203.27 Joback Calculated Property
η 0.0019995 Pa×s 234.33 Joback Calculated Property
η 0.0011050 Pa×s 265.40 Joback Calculated Property
η 0.0006915 Pa×s 296.46 Joback Calculated Property
η 0.0004730 Pa×s 327.52 Joback Calculated Property
η 0.0003455 Pa×s 358.59 Joback Calculated Property
η 0.0002653 Pa×s 389.65 Joback Calculated Property
ΔvapH [32.61; 40.10] kJ/mol [302.50; 449.50] Show Hide
ΔvapH 40.10 kJ/mol 302.50 NIST
ΔvapH 32.61 kJ/mol 365.60 NIST
ΔvapH 33.70 kJ/mol 449.50 NIST
ρl 891.00 kg/m3 293.00 KDB

Correlations

Property Value Unit Temperature (K) Source
Pvap [1.33; 202.62] kPa [269.36; 388.34] The Yaw... Show Hide
Equationln(Pvp) = A + B/(T + C)
Coefficient A1.48798e+01
Coefficient B-3.30681e+03
Coefficient C-4.27450e+01
Temperature range, min.269.36
Temperature range, max.388.34
Pvap 1.33 kPa 269.36 Calculated Property
Pvap 2.98 kPa 282.58 Calculated Property
Pvap 6.12 kPa 295.80 Calculated Property
Pvap 11.72 kPa 309.02 Calculated Property
Pvap 21.08 kPa 322.24 Calculated Property
Pvap 35.97 kPa 335.46 Calculated Property
Pvap 58.61 kPa 348.68 Calculated Property
Pvap 91.71 kPa 361.90 Calculated Property
Pvap 138.49 kPa 375.12 Calculated Property
Pvap 202.62 kPa 388.34 Calculated Property
Pvap [0.13; 3151.03] kPa [239.15; 535.58] KDB Vap... Show Hide
Equationln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A8.51167e+01
Coefficient B-7.28577e+03
Coefficient C-1.04269e+01
Coefficient D7.17430e-06
Temperature range, min.239.15
Temperature range, max.535.58
Pvap 0.13 kPa 239.15 Calculated Property
Pvap 1.52 kPa 272.09 Calculated Property
Pvap 9.51 kPa 305.02 Calculated Property
Pvap 38.99 kPa 337.96 Calculated Property
Pvap 118.56 kPa 370.90 Calculated Property
Pvap 291.07 kPa 403.83 Calculated Property
Pvap 611.05 kPa 436.77 Calculated Property
Pvap 1142.56 kPa 469.71 Calculated Property
Pvap 1959.70 kPa 502.64 Calculated Property
Pvap 3151.03 kPa 535.58 Calculated Property

Similar Compounds

Propanoic acid, 2-methyl-, ethyl ester. Isobutyric acid, vinyl ester. Propanoic acid, 2-methyl-, anhydride. Isobutyric acid, 2,2,2-trichloroethyl ester. Propanedioic acid, methyl-, dimethyl ester. Ethanol, 2-bromo, 2-methylpropyl ester. Ethanol, 2-chloro, 2-methylpropanoate. iPrCO2 anion. Propanoic acid, 2-methyl, 2-iodoethyl ester. Propanoic acid, 2-methyl-, 2-methylpropyl ester. Propanoic acid, 2-methyl-, propyl ester. Cyclopropanecarboxylic acid, methyl ester. Propanoic acid, 2-methyl-, 1-methylethyl ester. Isobutyric acid, tert-butyl ester. Propanoic acid, 2,2-dimethyl-, methyl ester.

Find more compounds similar to Methyl isobutyrate.

Sources

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