Chemical Properties of 2,4,4-trimethyl pentyl 3,5,5-trimethyl hexanoate

InChI

InChI=1S/C17H34O2/c1-13(10-16(3,4)5)9-15(18)19-12-14(2)11-17(6,7)8/h13-14H,9-12H2,1-8H3

InChI Key

FINRZAGSLZQHHT-UHFFFAOYSA-N

Formula

C17H34O2

SMILES

CC(COC(=O)CC(C)CC(C)(C)C)CC(C)(C)C

Molecular Weight¹

270.46

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-774.30	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.28	kJ/mol	Joback Calculated Property
ΔvapH°	69.68	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	5.064		Crippen Calculated Property
McVol	257.830	ml/mol	McGowan Calculated Property
Ip	[1706.00; 1706.00]
Ip	1706.00		NIST
Ip	1706.00		NIST
Tboil	534.07	K	Relay (1.0) Calculated Property
Tc	721.79	K	Relay (1.0) Calculated Property
Tfus	263.41	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, 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	[378.90; 908.49]	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			-3.94660e+01
Coefficient B			1.82756e+00
Coefficient C			-1.15640e-03
Coefficient D			2.76800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	378.90	J/mol×K	273.00	Calculated Property
Cp,gas	474.61	J/mol×K	353.78	Calculated Property
Cp,gas	559.05	J/mol×K	434.56	Calculated Property
Cp,gas	633.12	J/mol×K	515.33	Calculated Property
Cp,gas	697.67	J/mol×K	596.11	Calculated Property
Cp,gas	753.60	J/mol×K	676.89	Calculated Property
Cp,gas	801.77	J/mol×K	757.67	Calculated Property
Cp,gas	843.06	J/mol×K	838.44	Calculated Property
Cp,gas	878.34	J/mol×K	919.22	Calculated Property
Cp,gas	908.49	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0105110; 0.0001043]	Pa×s	[298.52; 576.16]	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			-1.41279e+01
Coefficient B			2.85760e+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.			298.52
Temperature range, max.			576.16
η	0.0105110	Pa×s	298.52	Calculated Property
η	0.0042882	Pa×s	329.37	Calculated Property
η	0.0020398	Pa×s	360.22	Calculated Property
η	0.0010910	Pa×s	391.07	Calculated Property
η	0.0006394	Pa×s	421.91	Calculated Property
η	0.0004031	Pa×s	452.76	Calculated Property
η	0.0002695	Pa×s	483.61	Calculated Property
η	0.0001891	Pa×s	514.46	Calculated Property
η	0.0001381	Pa×s	545.31	Calculated Property
η	0.0001043	Pa×s	576.16	Calculated Property

Similar Compounds

Find more compounds similar to 2,4,4-trimethyl pentyl 3,5,5-trimethyl hexanoate.

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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