Chemical Properties of 1-Hexanol, 3,5,5-trimethyl- (CAS 3452-97-9)

InChI

InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3

InChI Key

BODRLKRKPXBDBN-UHFFFAOYSA-N

Formula

C9H20O

SMILES

CC(CCO)CC(C)(C)C

Molecular Weight¹

144.25

CAS

3452-97-9

Other Names

• 3,5,5-Trimethyl n-hexanol
• 3,5,5-Trimethylhexan-1-ol
• 3,5,5-Trimethylhexyl alcohol
• 3,5,5-trimethyl-1-hexanol
• 3,5,5-trimethylhexanol
• NSC 83151
• NSC 97226
• Nonylol
• i-Nonyl alcohol

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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_fH°_liquid : Liquid phase 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	0.6120		Relay (1.0) Calculated Property
ΔcH°liquid	-5943.00 ± 3.00	kJ/mol	NIST
ΔfG°	-111.52	kJ/mol	Joback Calculated Property
ΔfH°gas	-420.74	kJ/mol	Relay (1.0) Calculated Property
ΔfH°liquid	-456.90	kJ/mol	NIST
ΔfusH°	12.22	kJ/mol	Joback Calculated Property
ΔvapH°	67.90 ± 0.40	kJ/mol	NIST
IE	9.63	eV	Relay (1.0) Calculated Property
log10WS	-2.66		Relay (1.0) Calculated Property
logPoct/wat	2.441		Crippen Calculated Property
McVol	143.540	ml/mol	McGowan Calculated Property
Pc	2595.13	kPa	Joback Calculated Property
Inp	[1041.00; 1049.00]
Inp	1041.00		NIST
Inp	1049.00		NIST
Inp	1041.00		NIST
Ip	1480.00		NIST
Tboil	[463.15; 467.20]	K
Tboil	467.20	K	NIST
Tboil	463.15 ± 4.00	K	NIST
Tboil	464.15 ± 4.00	K	NIST
Tboil	466.65 ± 4.00	K	NIST
Tboil	466.05 ± 3.00	K	NIST
Tc	648.15	K	Relay (1.0) Calculated Property
Tfus	222.49	K	Relay (1.0) Calculated Property
Vc	0.498	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Pvap	[6.72e-03; 0.16]	kPa	[288.20; 324.40]
Pvap	6.72e-03	kPa	288.20	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	9.15e-03	kPa	291.30	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.01	kPa	294.40	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.02	kPa	297.40	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.02	kPa	300.40	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.03	kPa	303.40	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.04	kPa	306.40	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.05	kPa	309.40	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.06	kPa	312.40	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.08	kPa	315.40	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.10	kPa	318.40	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.13	kPa	321.40	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.16	kPa	324.40	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[207.13; 504.32]	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			-2.61570e+01
Coefficient B			1.02458e+00
Coefficient C			-6.71200e-04
Coefficient D			1.77100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	207.13	J/mol×K	273.00	Calculated Property
Cp,gas	260.15	J/mol×K	353.78	Calculated Property
Cp,gas	306.86	J/mol×K	434.56	Calculated Property
Cp,gas	347.83	J/mol×K	515.33	Calculated Property
Cp,gas	383.61	J/mol×K	596.11	Calculated Property
Cp,gas	414.77	J/mol×K	676.89	Calculated Property
Cp,gas	441.85	J/mol×K	757.67	Calculated Property
Cp,gas	465.44	J/mol×K	838.44	Calculated Property
Cp,gas	486.07	J/mol×K	919.22	Calculated Property
Cp,gas	504.32	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.1242076; 0.0002058]	Pa×s	[239.43; 465.62]	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			-1.52664e+01
Coefficient B			3.15583e+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.			239.43
Temperature range, max.			465.62
η	0.1242076	Pa×s	239.43	Calculated Property
η	0.0355118	Pa×s	264.56	Calculated Property
η	0.0126167	Pa×s	289.69	Calculated Property
η	0.0052878	Pa×s	314.83	Calculated Property
η	0.0025202	Pa×s	339.96	Calculated Property
η	0.0013302	Pa×s	365.09	Calculated Property
η	0.0007623	Pa×s	390.22	Calculated Property
η	0.0004673	Pa×s	415.35	Calculated Property
η	0.0003029	Pa×s	440.49	Calculated Property
η	0.0002058	Pa×s	465.62	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[359.92; 492.23]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.62921e+01
Coefficient B			-4.62819e+03
Coefficient C			-7.07400e+01
Temperature range, min.			359.92
Temperature range, max.			492.23
Pvap	1.33	kPa	359.92	Calculated Property
Pvap	2.89	kPa	374.62	Calculated Property
Pvap	5.84	kPa	389.32	Calculated Property
Pvap	11.08	kPa	404.02	Calculated Property
Pvap	19.93	kPa	418.72	Calculated Property
Pvap	34.17	kPa	433.43	Calculated Property
Pvap	56.17	kPa	448.13	Calculated Property
Pvap	88.96	kPa	462.83	Calculated Property
Pvap	136.28	kPa	477.53	Calculated Property
Pvap	202.67	kPa	492.23	Calculated Property

Similar Compounds

Find more compounds similar to 1-Hexanol, 3,5,5-trimethyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.