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

• ω : Acentric Factor.
• 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).
• 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_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
ω	0.4066		Relay (1.0) Calculated Property
ΔfG°	-74.22	kJ/mol	Joback Calculated Property
ΔfH°gas	-354.78	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	10.42	kJ/mol	Joback Calculated Property
ΔvapH°	49.80	kJ/mol	Relay (1.0) Calculated Property
IE	9.52	eV	Relay (1.0) Calculated Property
log10WS	-2.71		Relay (1.0) 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
Ip	[1200.00; 1200.00]
Ip	1200.00		NIST
Ip	1200.00		NIST
Tboil	439.59	K	Relay (1.0) Calculated Property
Tc	625.88	K	Relay (1.0) Calculated Property
Tfus	222.59	K	Relay (1.0) Calculated Property
Vc	0.483	m3/kmol	Relay (1.0) Calculated Property

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[199.54; 476.43]	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			-2.00480e+01
Coefficient B			9.65080e-01
Coefficient C			-6.33800e-04
Coefficient D			1.65200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	199.54	J/mol×K	273.00	Calculated Property
Cp,gas	249.37	J/mol×K	353.78	Calculated Property
Cp,gas	293.20	J/mol×K	434.56	Calculated Property
Cp,gas	331.58	J/mol×K	515.33	Calculated Property
Cp,gas	365.02	J/mol×K	596.11	Calculated Property
Cp,gas	394.04	J/mol×K	676.89	Calculated Property
Cp,gas	419.18	J/mol×K	757.67	Calculated Property
Cp,gas	440.94	J/mol×K	838.44	Calculated Property
Cp,gas	459.85	J/mol×K	919.22	Calculated Property
Cp,gas	476.43	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0128554; 0.0003122]	Pa×s	[220.61; 444.36]	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			-1.17375e+01
Coefficient B			1.62887e+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.			220.61
Temperature range, max.			444.36
η	0.0128554	Pa×s	220.61	Calculated Property
η	0.0060858	Pa×s	245.47	Calculated Property
η	0.0033059	Pa×s	270.33	Calculated Property
η	0.0019902	Pa×s	295.19	Calculated Property
η	0.0012964	Pa×s	320.06	Calculated Property
η	0.0008983	Pa×s	344.92	Calculated Property
η	0.0006539	Pa×s	369.78	Calculated Property
η	0.0004955	Pa×s	394.64	Calculated Property
η	0.0003880	Pa×s	419.50	Calculated Property
η	0.0003122	Pa×s	444.36	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[347.30; 491.05]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
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

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

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