Chemical Properties of 1,3-Cyclobutanediol, 2,2,4,4-tetramethyl-, monohexanoate (CAS 116373-51-4)

1,3-Cyclobutanediol, 2,2,4,4-tetramethyl-, monohexanoate

InChI
InChI=1S/C14H26O3/c1-6-7-8-9-10(15)17-12-13(2,3)11(16)14(12,4)5/h11-12,16H,6-9H2,1-5H3
InChI Key
SEXQLQZUVYMARV-UHFFFAOYSA-N
Formula
C14H26O3
SMILES
CCCCCC(=O)OC1C(C)(C)C(O)C1(C)C
Molecular Weight1
242.35
CAS
116373-51-4
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
ΔfH°gas -744.22 kJ/mol Relay (1.0) Calculated Property
ΔfusH° 27.12 kJ/mol Joback Calculated Property
ΔvapH° 85.23 kJ/mol Relay (1.0) Calculated Property
IE 9.55 eV Relay (1.0) Calculated Property
log10WS -3.18 Relay (1.0) Calculated Property
logPoct/wat 2.905 Crippen Calculated Property
McVol 210.570 ml/mol McGowan Calculated Property
Pc 1859.51 kPa Joback Calculated Property
Tboil 528.77 K Relay (1.0) Calculated Property
Tc 762.43 K Relay (1.0) Calculated Property
Tfus 314.58 K Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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 [301.92; 784.53] 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-1.16666e+02
Coefficient B1.95870e+00
Coefficient C-1.74640e-03
Coefficient D6.88900e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 301.92 J/mol×K 273.00 Calculated Property
Cp,gas 388.20 J/mol×K 353.78 Calculated Property
Cp,gas 461.24 J/mol×K 434.56 Calculated Property
Cp,gas 523.21 J/mol×K 515.33 Calculated Property
Cp,gas 576.28 J/mol×K 596.11 Calculated Property
Cp,gas 622.65 J/mol×K 676.89 Calculated Property
Cp,gas 664.47 J/mol×K 757.67 Calculated Property
Cp,gas 703.94 J/mol×K 838.44 Calculated Property
Cp,gas 743.24 J/mol×K 919.22 Calculated Property
Cp,gas 784.53 J/mol×K 1000.00 Calculated Property

Similar Compounds

1,3-Cyclobutanediol, 2,2,4,4-tetramethyl-, monopelargonate. 1,3-Cyclobutanediol, 2,2,4,4-tetramethyl-, mono(2-ethylhexanoate). 1,3-Cyclobutanediol, 2,4-diethyl-2,4-dimethyl-, dipelargonate. 1,3,5-Cyclohexanetriol, 2,2,4,4,6,6-hexamethyl-, tripelargonate. 1,3-Cyclobutanediol, 2,2,4,4-tetramethyl-, nonanoate, 2-ethylhexanoate. 1,3-Cyclobutanediol, 2,2,4,4-tetramethyl-, monoacetate. Nonanedioic acid, bis(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) ester. 2-Methyl-2-ethyl-3-hydroxyhexyl propionate. Glutaric acid, 2,2-dimethylpent-3-yl hexyl ester. Glutaric acid, 2,2-dimethylpent-3-yl heptyl ester. Glutaric acid, 2,2-dimethylpent-3-yl tridecyl ester. Glutaric acid, 2,2-dimethylpent-3-yl octyl ester. Glutaric acid, decyl 2,2-dimethylpent-3-yl ester. Glutaric acid, 2,2-dimethylpent-3-yl undecyl ester. Glutaric acid, 2,2-dimethylpent-3-yl pentadecyl ester.

Find more compounds similar to 1,3-Cyclobutanediol, 2,2,4,4-tetramethyl-, monohexanoate.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.