Chemical Properties of 1-Pentanol, 2,2,4-trimethyl- (CAS 123-44-4)

InChI

InChI=1S/C8H18O/c1-7(2)5-8(3,4)6-9/h7,9H,5-6H2,1-4H3

InChI Key

CWPPDTVYIJETDF-UHFFFAOYSA-N

Formula

C8H18O

SMILES

CC(C)CC(C)(C)CO

Molecular Weight¹

130.23

CAS

123-44-4

Other Names

• (dl) 2,4,4-trimethyl-1-pentanol
• 2,2,4-Trimethyl-1-pentanol
• 2,2,4-Trimethylpentanol
• 2,2,4-trimethylpentan-1-ol

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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 : 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	0.5921		Relay (1.0) Calculated Property
ΔfG°	-119.94	kJ/mol	Joback Calculated Property
ΔfH°gas	-386.47	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	9.63	kJ/mol	Joback Calculated Property
ΔvapH°	64.47	kJ/mol	Relay (1.0) Calculated Property
IE	9.57	eV	Relay (1.0) Calculated Property
log10WS	-2.23		Relay (1.0) Calculated Property
logPoct/wat	2.051		Crippen Calculated Property
McVol	129.450	ml/mol	McGowan Calculated Property
Pc	2868.87	kPa	Joback Calculated Property
I	[1326.00; 1326.00]
I	1326.00		NIST
I	1326.00		NIST
I	1326.00		NIST
Tboil	[438.15; 439.40]	K
Tboil	438.15 ± 3.00	K	NIST
Tboil	439.15 ± 3.00	K	NIST
Tboil	439.40 ± 3.00	K	NIST
Tc	631.02	K	Relay (1.0) Calculated Property
Tfus	247.86	K	Relay (1.0) Calculated Property
Vc	0.455	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[54.20; 60.60]	kJ/mol	[328.00; 399.00]
ΔvapH	60.60 ± 0.10	kJ/mol	328.00	NIST
ΔvapH	58.60 ± 0.10	kJ/mol	343.00	NIST
ΔvapH	56.50 ± 0.10	kJ/mol	358.00	NIST
ΔvapH	54.70	kJ/mol	387.00	NIST
ΔvapH	54.20	kJ/mol	399.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[185.92; 452.73]	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			-2.52480e+01
Coefficient B			9.29580e-01
Coefficient C			-6.16800e-04
Coefficient D			1.65200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	185.92	J/mol×K	273.00	Calculated Property
Cp,gas	233.73	J/mol×K	353.78	Calculated Property
Cp,gas	275.79	J/mol×K	434.56	Calculated Property
Cp,gas	312.60	J/mol×K	515.33	Calculated Property
Cp,gas	344.70	J/mol×K	596.11	Calculated Property
Cp,gas	372.60	J/mol×K	676.89	Calculated Property
Cp,gas	396.84	J/mol×K	757.67	Calculated Property
Cp,gas	417.92	J/mol×K	838.44	Calculated Property
Cp,gas	436.38	J/mol×K	919.22	Calculated Property
Cp,gas	452.73	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.1736472; 0.0002309]	Pa×s	[228.16; 450.51]	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			-1.51697e+01
Coefficient B			3.06167e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			228.16
Temperature range, max.			450.51
η	0.1736472	Pa×s	228.16	Calculated Property
η	0.0468032	Pa×s	252.87	Calculated Property
η	0.0159310	Pa×s	277.57	Calculated Property
η	0.0064672	Pa×s	302.28	Calculated Property
η	0.0030085	Pa×s	326.98	Calculated Property
η	0.0015584	Pa×s	351.69	Calculated Property
η	0.0008801	Pa×s	376.39	Calculated Property
η	0.0005333	Pa×s	401.10	Calculated Property
η	0.0003424	Pa×s	425.81	Calculated Property
η	0.0002309	Pa×s	450.51	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[336.48; 462.04]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.60428e+01
Coefficient B			-4.22553e+03
Coefficient C			-6.82830e+01
Temperature range, min.			336.48
Temperature range, max.			462.04
Pvap	1.33	kPa	336.48	Calculated Property
Pvap	2.91	kPa	350.43	Calculated Property
Pvap	5.88	kPa	364.38	Calculated Property
Pvap	11.18	kPa	378.33	Calculated Property
Pvap	20.11	kPa	392.28	Calculated Property
Pvap	34.45	kPa	406.24	Calculated Property
Pvap	56.55	kPa	420.19	Calculated Property
Pvap	89.39	kPa	434.14	Calculated Property
Pvap	136.63	kPa	448.09	Calculated Property
Pvap	202.65	kPa	462.04	Calculated Property

Similar Compounds

Find more compounds similar to 1-Pentanol, 2,2,4-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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