Chemical Properties of 3-hydroxy-2,2,4-trimethylpentyl isobutyrate (CAS 77-68-9)

3-hydroxy-2,2,4-trimethylpentyl isobutyrate

InChI
InChI=1S/C12H24O3/c1-8(2)10(13)12(5,6)7-15-11(14)9(3)4/h8-10,13H,7H2,1-6H3
InChI Key
DAFHKNAQFPVRKR-UHFFFAOYSA-N
Formula
C12H24O3
SMILES
CC(C)C(=O)OCC(C)(C)C(O)C(C)C
Molecular Weight1
216.32
CAS
77-68-9
Other Names
  • 2-methylpropanoic acid-3-hydroxy-2,4,4-trimethylpentyl ester
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Physical Properties

Property Value Unit Source
ω 0.6941 Relay (1.0) Calculated Property
ΔfH°gas -777.51 kJ/mol Relay (1.0) Calculated Property
ΔfusH° 17.31 kJ/mol Joback Calculated Property
ΔvapH° 75.11 kJ/mol Relay (1.0) Calculated Property
logPoct/wat 2.229 Crippen Calculated Property
McVol 193.250 ml/mol McGowan Calculated Property
Pc 2010.90 kPa Joback Calculated Property
Inp [1365.20; 1380.00]   Show Hide
Inp 1380.00 NIST
Inp 1365.20 NIST
Inp 1380.00 NIST
Inp 1380.00 NIST
Tboil 499.40 K Relay (1.0) Calculated Property
Tc 706.97 K Relay (1.0) Calculated Property
Tfus 321.06 K Relay (1.0) Calculated Property
Vc 0.706 m3/kmol Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [286.48; 668.28] 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 A-6.83900e+00
Coefficient B1.26662e+00
Coefficient C-7.46200e-04
Coefficient D1.54700e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 286.48 J/mol×K 273.00 Calculated Property
Cp,gas 354.72 J/mol×K 353.78 Calculated Property
Cp,gas 415.36 J/mol×K 434.56 Calculated Property
Cp,gas 468.90 J/mol×K 515.33 Calculated Property
Cp,gas 515.82 J/mol×K 596.11 Calculated Property
Cp,gas 556.61 J/mol×K 676.89 Calculated Property
Cp,gas 591.76 J/mol×K 757.67 Calculated Property
Cp,gas 621.76 J/mol×K 838.44 Calculated Property
Cp,gas 647.11 J/mol×K 919.22 Calculated Property
Cp,gas 668.28 J/mol×K 1000.00 Calculated Property
Property Value Unit Temperature (K) Source
η [0.0593984; 0.0000741] Pa×s [285.57; 558.97] Joback Predicted correlation Show Hide
EquationY = exp(A + B/T + C·ln(T) + D·T^E)
Y is η in Pa×s, T in K
Coefficient A-1.64932e+01
Coefficient B3.90367e+03
Coefficient C0.00000e+00
Coefficient D0.00000e+00
Coefficient E0.00000e+00
Temperature range, min.285.57
Temperature range, max.558.97
η 0.0593984 Pa×s 285.57 Calculated Property
η 0.0159580 Pa×s 315.95 Calculated Property
η 0.0053990 Pa×s 346.32 Calculated Property
η 0.0021755 Pa×s 376.70 Calculated Property
η 0.0010040 Pa×s 407.08 Calculated Property
η 0.0005159 Pa×s 437.46 Calculated Property
η 0.0002890 Pa×s 467.83 Calculated Property
η 0.0001738 Pa×s 498.21 Calculated Property
η 0.0001108 Pa×s 528.59 Calculated Property
η 0.0000741 Pa×s 558.97 Calculated Property

Similar Compounds

2,2,4-Trimethyl-1,3-pentanediol diisobutyrate. 2-Methyl-2-ethyl-3-hydroxyhexyl propionate. 2,2,4-Trimethyl-1,3-pentanediol diacetate. Propanoic acid, 2-methyl-, 2-ethyl-3-hydroxyhexyl ester. 2,4,4-Trimethylpentane-1,3-diol diisobutyrate. 2-Methylpropanoic acid, 2,2-dimethyl-1-(2-hydroxy-1-methylethyl)propyl ester. 1,3-Cyclobutanediol, 2,2,4,4-tetramethyl-, mono(2-ethylhexanoate). 2,2-dimethyl-1-(2-hydroxy-1-methylethyl)propyl-2-methylpropanoate. propionic acid, 2-methyl-2,2-dimethyl-1-(2-hydroxy-1-methylethyl)-, propyl ester. 2,4,4-Trimethylpentane-1,3-diyl bis(2-methylpropanoate). 3,3-Dimethyl-5-0xa bicyclo[2.4.0]octan-2-ol. Propanoic acid, 3-hydroxy-2-methyl, 2,4,4-trimethylpentyl ester. 1,3,5-Cyclohexanetriol, 2,2,4,4,6,6-hexamethyl-, triisobutyrate. 1,3-Cyclobutanediol, 2,2,4,4-tetramethyl-, monohexanoate. 1,3-Cyclobutanediol, 2,2,4,4-tetramethyl-, monopelargonate.

Find more compounds similar to 3-hydroxy-2,2,4-trimethylpentyl isobutyrate.

Sources

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