Chemical Properties of allyl 3,5,5-trimethylhexanoate (CAS 71500-21-5)

InChI

InChI=1S/C12H22O2/c1-6-7-14-11(13)8-10(2)9-12(3,4)5/h6,10H,1,7-9H2,2-5H3

InChI Key

NSXNWIWVNIJLHK-UHFFFAOYSA-N

Formula

C12H22O2

SMILES

C=CCOC(=O)CC(C)CC(C)(C)C

Molecular Weight¹

198.31

CAS

71500-21-5

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_vap : Vapor pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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	[440.66; 529.41]	J/mol×K	[525.39; 708.33]
Cp,gas	440.66	J/mol×K	525.39	Joback Calculated Property
Cp,gas	457.50	J/mol×K	555.88	Joback Calculated Property
Cp,gas	473.48	J/mol×K	586.37	Joback Calculated Property
Cp,gas	488.63	J/mol×K	616.86	Joback Calculated Property
Cp,gas	502.99	J/mol×K	647.35	Joback Calculated Property
Cp,gas	516.57	J/mol×K	677.84	Joback Calculated Property
Cp,gas	529.41	J/mol×K	708.33	Joback Calculated Property
η	[0.0001586; 0.0104447]	Pa×s	[252.99; 525.39]
η	0.0104447	Pa×s	252.99	Joback Calculated Property
η	0.0030564	Pa×s	298.39	Joback Calculated Property
η	0.0012373	Pa×s	343.79	Joback Calculated Property
η	0.0006186	Pa×s	389.19	Joback Calculated Property
η	0.0003574	Pa×s	434.59	Joback Calculated Property
η	0.0002291	Pa×s	479.99	Joback Calculated Property
η	0.0001586	Pa×s	525.39	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[386.85; 551.31]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.46081e+01
Coefficient B			-4.35803e+03
Coefficient C			-8.25320e+01
Temperature range, min.			386.85
Temperature range, max.			551.31
Pvap	1.33	kPa	386.85	Calculated Property
Pvap	3.00	kPa	405.12	Calculated Property
Pvap	6.19	kPa	423.40	Calculated Property
Pvap	11.86	kPa	441.67	Calculated Property
Pvap	21.35	kPa	459.94	Calculated Property
Pvap	36.39	kPa	478.22	Calculated Property
Pvap	59.17	kPa	496.49	Calculated Property
Pvap	92.34	kPa	514.76	Calculated Property
Pvap	138.99	kPa	533.04	Calculated Property
Pvap	202.65	kPa	551.31	Calculated Property

Similar Compounds

Find more compounds similar to allyl 3,5,5-trimethylhexanoate.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• The Yaws Handbook of Vapor Pressure

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