Chemical Properties of 2,2,4-Trimethyl-1,3-pentanediol diacetate

InChI

InChI=1S/C12H22O4/c1-8(2)11(16-10(4)14)12(5,6)7-15-9(3)13/h8,11H,7H2,1-6H3

InChI Key

AVQIDJASTVSUMQ-UHFFFAOYSA-N

Formula

C12H22O4

SMILES

CC(=O)OCC(C)(C)C(OC(C)=O)C(C)C

Molecular Weight¹

230.30

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate 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, Ionization energy 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	[290.63; 657.18]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			1.49610e+01
Coefficient B			1.17192e+00
Coefficient C			-6.18000e-04
Coefficient D			8.83000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	290.63	J/mol×K	273.00	Calculated Property
Cp,gas	356.12	J/mol×K	353.78	Calculated Property
Cp,gas	414.77	J/mol×K	434.56	Calculated Property
Cp,gas	466.85	J/mol×K	515.33	Calculated Property
Cp,gas	512.65	J/mol×K	596.11	Calculated Property
Cp,gas	552.45	J/mol×K	676.89	Calculated Property
Cp,gas	586.52	J/mol×K	757.67	Calculated Property
Cp,gas	615.15	J/mol×K	838.44	Calculated Property
Cp,gas	638.61	J/mol×K	919.22	Calculated Property
Cp,gas	657.18	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0107128; 0.0001439]	Pa×s	[282.08; 541.89]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.35266e+01
Coefficient B			2.53598e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			282.08
Temperature range, max.			541.89
η	0.0107128	Pa×s	282.08	Calculated Property
η	0.0046497	Pa×s	310.95	Calculated Property
η	0.0023256	Pa×s	339.82	Calculated Property
η	0.0012964	Pa×s	368.68	Calculated Property
η	0.0007867	Pa×s	397.55	Calculated Property
η	0.0005108	Pa×s	426.42	Calculated Property
η	0.0003504	Pa×s	455.29	Calculated Property
η	0.0002514	Pa×s	484.16	Calculated Property
η	0.0001872	Pa×s	513.02	Calculated Property
η	0.0001439	Pa×s	541.89	Calculated Property

Similar Compounds

Find more compounds similar to 2,2,4-Trimethyl-1,3-pentanediol diacetate.

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
• NIST Webbook

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