Chemical Properties of Hexanal, 3,5,5-trimethyl- (CAS 5435-64-3)

InChI

InChI=1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3

InChI Key

WTPYRCJDOZVZON-UHFFFAOYSA-N

Formula

C9H18O

SMILES

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

Molecular Weight¹

142.24

CAS

5435-64-3

Other Names

• 3,5,5-Trimethyl n-hexanal
• 3,5,5-Trimethylhexanal
• Isonylaldehyde
• tert-Butylisopentanal

• 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_boilr : Boiling point at reduced pressure (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°	-74.22	kJ/mol	Joback Calculated Property
ΔfH°gas	-328.70	kJ/mol	Joback Calculated Property
ΔfusH°	10.42	kJ/mol	Joback Calculated Property
ΔvapH°	40.66	kJ/mol	Joback Calculated Property
log10WS	-2.39		Crippen Calculated Property
logPoct/wat	2.648		Crippen Calculated Property
McVol	139.240	ml/mol	McGowan Calculated Property
Pc	2548.19	kPa	Joback Calculated Property
Inp	[963.00; 963.00]
Inp	963.00		NIST
Inp	963.00		NIST
I	1200.00		NIST
Tboil	450.31	K	Joback Calculated Property
Tc	634.52	K	Joback Calculated Property
Tfus	220.61	K	Joback Calculated Property
Vc	0.539	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[301.10; 379.34]	J/mol×K	[450.31; 634.52]
Cp,gas	301.10	J/mol×K	450.31	Joback Calculated Property
Cp,gas	315.91	J/mol×K	481.01	Joback Calculated Property
Cp,gas	329.97	J/mol×K	511.71	Joback Calculated Property
Cp,gas	343.32	J/mol×K	542.42	Joback Calculated Property
Cp,gas	355.98	J/mol×K	573.12	Joback Calculated Property
Cp,gas	367.97	J/mol×K	603.82	Joback Calculated Property
Cp,gas	379.34	J/mol×K	634.52	Joback Calculated Property
η	[0.0002975; 0.0128554]	Pa×s	[220.61; 450.31]
η	0.0128554	Pa×s	220.61	Joback Calculated Property
η	0.0043144	Pa×s	258.89	Joback Calculated Property
η	0.0019183	Pa×s	297.18	Joback Calculated Property
η	0.0010263	Pa×s	335.46	Joback Calculated Property
η	0.0006241	Pa×s	373.74	Joback Calculated Property
η	0.0004163	Pa×s	412.03	Joback Calculated Property
η	0.0002975	Pa×s	450.31	Joback Calculated Property

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[347.30; 491.05]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.50694e+01
Coefficient B			-4.12718e+03
Coefficient C			-6.80910e+01
Temperature range, min.			347.30
Temperature range, max.			491.05
Pvap	1.33	kPa	347.30	Calculated Property
Pvap	2.97	kPa	363.27	Calculated Property
Pvap	6.08	kPa	379.24	Calculated Property
Pvap	11.62	kPa	395.22	Calculated Property
Pvap	20.91	kPa	411.19	Calculated Property
Pvap	35.71	kPa	427.16	Calculated Property
Pvap	58.26	kPa	443.13	Calculated Property
Pvap	91.32	kPa	459.11	Calculated Property
Pvap	138.18	kPa	475.08	Calculated Property
Pvap	202.66	kPa	491.05	Calculated Property

Similar Compounds

Find more compounds similar to Hexanal, 3,5,5-trimethyl-.

Sources

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

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