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.

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [528.50; 607.55] J/mol×K [620.01; 798.52] Show Hide
Cp,gas 528.50 J/mol×K 620.01 Joback Calculated Property
Cp,gas 543.56 J/mol×K 649.76 Joback Calculated Property
Cp,gas 557.84 J/mol×K 679.51 Joback Calculated Property
Cp,gas 571.35 J/mol×K 709.27 Joback Calculated Property
Cp,gas 584.12 J/mol×K 739.02 Joback Calculated Property
Cp,gas 596.18 J/mol×K 768.77 Joback Calculated Property
Cp,gas 607.55 J/mol×K 798.52 Joback Calculated Property
η [0.0000373; 0.0593984] Pa×s [285.57; 620.01] Show Hide
η 0.0593984 Pa×s 285.57 Joback Calculated Property
η 0.0063715 Pa×s 341.31 Joback Calculated Property
η 0.0012792 Pa×s 397.05 Joback Calculated Property
η 0.0003813 Pa×s 452.79 Joback Calculated Property
η 0.0001482 Pa×s 508.53 Joback Calculated Property
η 0.0000694 Pa×s 564.27 Joback Calculated Property
η 0.0000373 Pa×s 620.01 Joback 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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