Chemical Properties of sec-Butyl acetate (CAS 105-46-4)

sec-Butyl acetate

InChI
InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3
InChI Key
DCKVNWZUADLDEH-UHFFFAOYSA-N
Formula
C6H12O2
SMILES
CCC(C)OC(C)=O
Molecular Weight1
116.16
CAS
105-46-4
Other Names
  • 1-Methylpropyl acetate
  • 1-methylpropyl ethanoate
  • 2-Butanol acetate
  • 2-butyl acetate
  • Acetate de butyle secondaire
  • Acetic acid, 2-butoxy ester
  • Acetic acid, sec-butyl ester
  • CH3COOCH(CH3)C2H5
  • NSC 8034
  • acetic acid, 1-methylpropyl ester
  • dl-sec-Butyl acetate
  • sec-Butyl alcohol acetate
  • sec-butyl ethanoate
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Physical Properties

Property Value Unit Source
ω 0.4030 PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
εr 5.01 NCMS SOLV-DB
Tflash,cc 296.15 K NCMS SOLV-DB
ΔfH°gas -526.26 kJ/mol Relay (1.0) Calculated Property
ΔfusH° 12.14 kJ/mol Joback Calculated Property
ΔvapH° 42.96 kJ/mol Relay (1.0) Calculated Property
IE [9.90; 9.97] eV Show Hide
IE 9.90 eV NIST
IE 9.90 eV NIST
IE 9.97 ± 0.05 eV NIST
IE 9.91 ± 0.03 eV NIST
log10WS -0.99 Relay (1.0) Calculated Property
logPoct/wat 1.509 NCMS SOLV-DB
McVol 102.840 ml/mol McGowan Calculated Property
NFPA Fire 3 NCMS SOLV-DB
NFPA Health 1 NCMS SOLV-DB
NFPA Safety 0 NCMS SOLV-DB
Pc [3010.00; 3124.86] kPa Show Hide
Pc 3010.00 kPa IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value
Pc 3124.86 kPa PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Inp [737.00; 758.00]   Show Hide
Inp 746.00 NIST
Inp 740.00 NIST
Inp 738.10 NIST
Inp 746.00 NIST
Inp 737.00 NIST
Inp 749.00 NIST
Inp 745.00 NIST
Inp Outlier 758.00 NIST
Inp 738.00 NIST
Inp 746.00 NIST
Inp 744.00 NIST
Inp 749.00 NIST
Inp 746.00 NIST
Ip [974.00; 993.00]   Show Hide
Ip 985.00 NIST
Ip 990.00 NIST
Ip 988.00 NIST
Ip 974.00 NIST
Ip 974.00 NIST
Ip 993.00 NIST
Ip 982.00 NIST
Ip 974.00 NIST
Ip 985.00 NIST
Tboil [383.20; 389.65] K Show Hide
Tboil 385.33 K Experimental isobaric vapour-liquid equilibrium data for the binary system (N, N-dimethyl acetamide + dimethyl sulfoxide) and the quaternary system (sec-butyl acetate + sec-butyl alcohol + N, N-dimethyl acetamide + dimethyl sulfoxide) at 101.3 kPa
Tboil 385.12 K Isobaric Vapor Liquid Equilibrium for the Binary Systems of sec-Butyl Acetate + n-Butyl Alcohol, Isobutyl Alcohol, or tert-Butyl Alcohol at 101.3 kPa
Tboil 385.15 K Isobaric Vapor-Liquid Equilibrium for Two Binary Systems of n-Heptane + sec-Butyl Acetate and Methylcyclohexane + sec-Butyl Acetate under Atmosphere
Tboil 385.15 K Isobaric Vapor-Liquid Equilibrium for the Binary Systems of 1,2-Dichloroethane + sec-Butyl Acetate, n-Propyl Acetate, and tert-Butyl Acetate at 101.3 kPa
Tboil 385.25 K Experimental Measurements of Vapor Liquid Equilibrium Data for the Binary Systems of Methanol + 2-Butyl Acetate, 2-Butyl Alcohol + 2-Butyl Acetate, and Methyl Acetate + 2-Butyl Acetate at 101.33 kPa
Tboil 385.20 K Investigation on Isobaric Vapor Liquid Equilibrium for Water + Acetic Acid + sec-Butyl Acetate
Tboil 385.49 K NCMS SOLV-DB
Tboil 385.40 K NIST
Tboil 385.00 K NIST
Tboil 384.00 ± 3.00 K NIST
Tboil 383.20 ± 2.00 K NIST
Tboil 385.00 ± 2.00 K NIST
Tboil Outlier 389.65 ± 1.00 K NIST
Tboil 385.35 ± 1.00 K NIST
Tc [560.00; 571.00] K Show Hide
Tc 571.00 K IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value
Tc 560.00 K PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tfus [174.15; 174.25] K Show Hide
Tfus 174.15 K Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus 174.25 K NCMS SOLV-DB
Vc 0.388 m3/kmol PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
η 0.0006500 Pa×s 298.15 NCMS SOLV-DB
Pvap [2.96; 101.33] kPa [298.15; 385.25] Show Hide
Pvap 2.96 kPa 298.15 NCMS SOLV-DB
Pvap 101.30 kPa 385.15 Isobaric Vapor-Liquid Equilibrium for Two Binary Systems of n-Heptane + sec-Butyl Acetate and Methylcyclohexane + sec-Butyl Acetate under Atmosphere
Pvap 101.30 kPa 385.15 Isobaric Vapor-Liquid Equilibrium for the Binary Systems of 1,2-Dichloroethane + sec-Butyl Acetate, n-Propyl Acetate, and tert-Butyl Acetate at 101.3 kPa
Pvap 101.33 kPa 385.25 Experimental Measurements of Vapor Liquid Equilibrium Data for the Binary Systems of Methanol + 2-Butyl Acetate, 2-Butyl Alcohol + 2-Butyl Acetate, and Methyl Acetate + 2-Butyl Acetate at 101.33 kPa
n0 [1.38700; 1.38700]   [298.15; 298.15] Show Hide
n0 1.38700 298.15 Liquid-Liquid Equilibria for the System 1-Methyl Propyl Ethanoate (1) + Acetic Acid (2) + Water (3) at (283.15 and 323.15) K
n0 1.38700 298.15 NCMS SOLV-DB
ρl [863.80; 871.00] kg/m3 [293.15; 298.15] Show Hide
ρl 871.00 kg/m3 293.15 Liquid - liquid equilibrium for the quaternary reaction system water p sec-butyl alcohol p sec-butyl acetate p acetic acid
ρl 866.40 kg/m3 298.15 Isobaric vapor-liquid equilibrium of the binary system sec-butyl acetate + para-xylene and the quaternary system methyl acetate + para-xylene + sec-butyl acetate + acetic acid at 101.3 kPa
ρl 863.80 kg/m3 298.15 Isobaric Vapor Liquid Equilibrium for the Binary Systems of sec-Butyl Acetate + Methyl Ethyl Ketone, 2-Methoxyethanol, or 1,2-Dimethoxyethane at 101.3 kPa
ρl 867.00 kg/m3 298.15 Isobaric Vapor-Liquid Equilibrium for the Binary Systems of Sec-butyl Acetate and Ethanol, 1-Propanol, or 2-Propanol at 101.3 kPa
γ 0.03 N/m 298.15 NCMS SOLV-DB

Datasets

Mass density, kg/m3

Fixed Measured
Temperature, K - Liquid Pressure, kPa - Liquid Mass density, kg/m3 - Liquid
298.15 100.00 865.5
Reference

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [148.79; 337.52] J/mol×K [273.00; 1000.00] Joback Predicted correlation Show Hide
EquationY = A + B·T + C·T² + D·T³ + E·T⁴
Y is Cp,gas in J/mol×K, T in K
Coefficient A2.11610e+01
Coefficient B5.24960e-01
Coefficient C-2.11200e-04
Coefficient D2.60000e-09
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 148.79 J/mol×K 273.00 Calculated Property
Cp,gas 180.56 J/mol×K 353.78 Calculated Property
Cp,gas 209.62 J/mol×K 434.56 Calculated Property
Cp,gas 235.96 J/mol×K 515.33 Calculated Property
Cp,gas 259.60 J/mol×K 596.11 Calculated Property
Cp,gas 280.54 J/mol×K 676.89 Calculated Property
Cp,gas 298.80 J/mol×K 757.67 Calculated Property
Cp,gas 314.37 J/mol×K 838.44 Calculated Property
Cp,gas 327.28 J/mol×K 919.22 Calculated Property
Cp,gas 337.52 J/mol×K 1000.00 Calculated Property
Property Value Unit Temperature (K) Source
Pvap [6.56; 1893.93] kPa [313.15; 523.15] 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 A1.94870e+01
Coefficient B-5.11855e+03
Coefficient C-1.39214e-01
Coefficient D-4.69511e-06
Coefficient E0.00000e+00
Temperature range, min.313.15
Temperature range, max.523.15
Pvap 6.56 kPa 313.15 Calculated Property
Pvap 18.79 kPa 336.48 Calculated Property
Pvap 46.26 kPa 359.82 Calculated Property
Pvap 100.53 kPa 383.15 Calculated Property
Pvap 196.88 kPa 406.48 Calculated Property
Pvap 353.11 kPa 429.82 Calculated Property
Pvap 587.51 kPa 453.15 Calculated Property
Pvap 916.16 kPa 476.48 Calculated Property
Pvap 1350.29 kPa 499.82 Calculated Property
Pvap 1893.93 kPa 523.15 Calculated Property

Similar Compounds

Propanoic acid, 1-methylpropyl ester. 3-Pentyl acetate. Acetic acid, chloro-, 1-methylpropyl ester. Bromoacetic acid, 2-butyl ester. Propanedioic acid, bis(1-methylpropyl) ester. Acetic acid, dibromo, 1-methylpropyl ester. Dichloroacetic acid, 2-butyl ester. 2-Propenoic acid, 1-methylpropyl ester. Trichloroacetic acid, 2-butyl ester. Acetic acid, tribromo, 1-methylpropyl ester. Butanoic acid, 1-methylpropyl ester. Formic acid, 1-methylpropyl ester. Propanoic acid, 2-methyl-, 1-methylpropyl ester. Propanoic acid, (1-ethylpropyl) ester. 3-Chloropropanoic acid, 2-butyl ester.

Find more compounds similar to sec-Butyl acetate.

Mixtures

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Sources

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