Chemical Properties of Butanoic acid, 2-methyloct-5-yn-4-yl ester

Butanoic acid, 2-methyloct-5-yn-4-yl ester

InChI
InChI=1S/C13H22O2/c1-5-7-9-12(10-11(3)4)15-13(14)8-6-2/h11-12H,5-6,8,10H2,1-4H3
InChI Key
PGGRYTIUNQVTQV-UHFFFAOYSA-N
Formula
C13H22O2
SMILES
CCC#CC(CC(C)C)OC(=O)CCC
Molecular Weight1
210.31
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 -349.29 kJ/mol Relay (1.0) Calculated Property
ΔfusH° 29.87 kJ/mol Joback Calculated Property
ΔvapH° 69.30 kJ/mol Relay (1.0) Calculated Property
logPoct/wat 3.158 Crippen Calculated Property
McVol 192.870 ml/mol McGowan Calculated Property
Pc 1915.26 kPa Joback Calculated Property
Inp 1348.00 NIST
Tboil 476.05 K Relay (1.0) Calculated Property
Tc 678.68 K Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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 [280.07; 638.07] 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 A3.06740e+01
Coefficient B1.04608e+00
Coefficient C-5.03060e-04
Coefficient D6.43800e-08
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 280.07 J/mol×K 273.00 Calculated Property
Cp,gas 340.64 J/mol×K 353.78 Calculated Property
Cp,gas 395.54 J/mol×K 434.56 Calculated Property
Cp,gas 444.97 J/mol×K 515.33 Calculated Property
Cp,gas 489.13 J/mol×K 596.11 Calculated Property
Cp,gas 528.23 J/mol×K 676.89 Calculated Property
Cp,gas 562.47 J/mol×K 757.67 Calculated Property
Cp,gas 592.05 J/mol×K 838.44 Calculated Property
Cp,gas 617.19 J/mol×K 919.22 Calculated Property
Cp,gas 638.07 J/mol×K 1000.00 Calculated Property

Similar Compounds

valeric acid, 2-methyloct-5-yn-4-yl ester. Glutaric acid, di(2-methyloct-5-yn-4-yl) ester. Succinic acid, di(2-methyloct-5-yn-4-yl) ester. Hexanoic acid, 2-methyloct-5-yn-4-yl ester. Succinic acid, hex-4-yn-3-yl 2-methyloct-5-yn-4-yl ester. Octanoic acid, 2-methyloct-5-yn-4-yl ester. 4-Bromobutanoic acid, 2-methyl-5-yn-4-yl ester. Undec-10-ynoic acid, 2-methyloct-5-yn-4-yl ester. Glutaric acid, 2-methyloct-5-yn-4-yl propyl ester. Glutaric acid, butyl 2-methyloct-5-yn-4-yl ester. 5-Bromovaleric acid, 2-methyloct-5-yn-4-yl ester. 5-Chlorovaleric acid, 2-methyloct-5-yn-4-yl ester. Glutaric acid, 2-methyloct-5-yn-4-yl pentyl ester. Cyclopropanecarboxylic acid, 2-methyloct-5-yn-4-yl ester. Glutaric acid, isobutyl 2-methyloct-5-yn-4-yl ester.

Find more compounds similar to Butanoic acid, 2-methyloct-5-yn-4-yl ester.

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.
These property values are available through the Cheméo API. A free account gives you an access key.