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

186.29

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

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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 : 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
ΔfG°	-191.78	kJ/mol	Joback Calculated Property
ΔfH°gas	-529.20	kJ/mol	Joback Calculated Property
ΔfusH°	16.10	kJ/mol	Joback Calculated Property
ΔvapH°	47.55	kJ/mol	Joback Calculated Property
log10WS	-2.81		Crippen Calculated Property
logPoct/wat	3.012		Crippen Calculated Property
McVol	173.290	ml/mol	McGowan Calculated Property
Pc	2064.24	kPa	Joback Calculated Property
Inp	[1162.00; 1180.00]
Inp	1162.00		NIST
Inp	1180.00		NIST
I	1430.00		NIST
Tboil	523.70	K	Joback Calculated Property
Tc	707.84	K	Joback Calculated Property
Tfus	273.31	K	Joback Calculated Property
Vc	0.658	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[418.38; 505.25]	J/mol×K	[523.70; 707.84]
Cp,gas	418.38	J/mol×K	523.70	Joback Calculated Property
Cp,gas	434.70	J/mol×K	554.39	Joback Calculated Property
Cp,gas	450.26	J/mol×K	585.08	Joback Calculated Property
Cp,gas	465.08	J/mol×K	615.77	Joback Calculated Property
Cp,gas	479.16	J/mol×K	646.46	Joback Calculated Property
Cp,gas	492.55	J/mol×K	677.15	Joback Calculated Property
Cp,gas	505.25	J/mol×K	707.84	Joback Calculated Property
η	[0.0001835; 0.0059930]	Pa×s	[273.31; 523.70]
η	0.0059930	Pa×s	273.31	Joback Calculated Property
η	0.0022813	Pa×s	315.04	Joback Calculated Property
η	0.0010885	Pa×s	356.77	Joback Calculated Property
η	0.0006065	Pa×s	398.50	Joback Calculated Property
η	0.0003775	Pa×s	440.24	Joback Calculated Property
η	0.0002551	Pa×s	481.97	Joback Calculated Property
η	0.0001835	Pa×s	523.70	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[356.12; 529.46]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
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

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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