Chemical Properties of 3,5,5-Trimethylhexyl acetate (CAS 58430-94-7)

InChI

InChI=1S/C11H22O2/c1-9(8-11(3,4)5)6-7-13-10(2)12/h9H,6-8H2,1-5H3

InChI Key

DGKXDLCVQSQVBC-UHFFFAOYSA-N

Formula

C11H22O2

SMILES

CC(=O)OCCC(C)CC(C)(C)C

Molecular Weight¹

186.30

CAS

58430-94-7

Other Names

• 1-Hexanol, 3,5,5-trimethyl-, acetate
• 3,5,5-Trimethyl-1-hexanol acetate
• Acetic acid 3,5,5-trimethylhexyl ester
• Isononyl acetate

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5085		Relay (1.0) Calculated Property
ΔfH°gas	-618.37	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.68	kJ/mol	Joback Calculated Property
ΔvapH°	59.81	kJ/mol	Relay (1.0) Calculated Property
IE	9.38	eV	Relay (1.0) Calculated Property
log10WS	-3.46		Relay (1.0) Calculated Property
logPoct/wat	3.012		Crippen Calculated Property
McVol	173.290	ml/mol	McGowan Calculated Property
Pc	1989.43	kPa	Joback Calculated Property
Inp	[1161.70; 1180.00]
Inp	1162.00		NIST
Inp	1162.00		NIST
Inp	1161.70		NIST
Inp	1180.00		NIST
Inp	1180.00		NIST
Ip	[1430.00; 1430.00]
Ip	1430.00		NIST
Ip	1430.00		NIST
Tboil	477.38	K	Relay (1.0) Calculated Property
Tc	649.86	K	Relay (1.0) Calculated Property
Tfus	233.18	K	Relay (1.0) Calculated Property
Vc	0.626	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[253.40; 596.94]	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			-7.85700e+00
Coefficient B			1.12580e+00
Coefficient C			-6.55000e-04
Coefficient D			1.34000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	253.40	J/mol×K	273.00	Calculated Property
Cp,gas	314.38	J/mol×K	353.78	Calculated Property
Cp,gas	368.67	J/mol×K	434.56	Calculated Property
Cp,gas	416.70	J/mol×K	515.33	Calculated Property
Cp,gas	458.88	J/mol×K	596.11	Calculated Property
Cp,gas	495.64	J/mol×K	676.89	Calculated Property
Cp,gas	527.40	J/mol×K	757.67	Calculated Property
Cp,gas	554.59	J/mol×K	838.44	Calculated Property
Cp,gas	577.63	J/mol×K	919.22	Calculated Property
Cp,gas	596.94	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0127046; 0.0002136]	Pa×s	[243.48; 481.03]	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			-1.26387e+01
Coefficient B			2.01428e+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.			243.48
Temperature range, max.			481.03
η	0.0127046	Pa×s	243.48	Calculated Property
η	0.0056568	Pa×s	269.87	Calculated Property
η	0.0029093	Pa×s	296.27	Calculated Property
η	0.0016682	Pa×s	322.66	Calculated Property
η	0.0010405	Pa×s	349.06	Calculated Property
η	0.0006935	Pa×s	375.45	Calculated Property
η	0.0004876	Pa×s	401.84	Calculated Property
η	0.0003580	Pa×s	428.24	Calculated Property
η	0.0002724	Pa×s	454.63	Calculated Property
η	0.0002136	Pa×s	481.03	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[356.12; 529.46]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.35503e+01
Coefficient B			-3.77017e+03
Coefficient C			-7.18520e+01
Temperature range, min.			356.12
Temperature range, max.			529.46
Pvap	1.33	kPa	356.12	Calculated Property
Pvap	3.09	kPa	375.38	Calculated Property
Pvap	6.49	kPa	394.64	Calculated Property
Pvap	12.53	kPa	413.90	Calculated Property
Pvap	22.55	kPa	433.16	Calculated Property
Pvap	38.23	kPa	452.42	Calculated Property
Pvap	61.61	kPa	471.68	Calculated Property
Pvap	95.03	kPa	490.94	Calculated Property
Pvap	141.10	kPa	510.20	Calculated Property
Pvap	202.64	kPa	529.46	Calculated Property

Similar Compounds

Find more compounds similar to 3,5,5-Trimethylhexyl acetate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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