Chemical Properties of 2,2,4-Trimethyl-3-pentanol (CAS 5162-48-1)

InChI

InChI=1S/C8H18O/c1-6(2)7(9)8(3,4)5/h6-7,9H,1-5H3

InChI Key

AXINNNJHLJWMTC-UHFFFAOYSA-N

Formula

C8H18O

SMILES

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

Molecular Weight¹

130.23

CAS

5162-48-1

Other Names

• 2,2,4-trimethylpentan-3-ol
• 3-Pentanol, 2,2,4-trimethyl-

• 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_np : Non-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	0.5332		Relay (1.0) Calculated Property
ΔfG°	-122.38	kJ/mol	Joback Calculated Property
ΔfH°gas	-368.98	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	6.10	kJ/mol	Joback Calculated Property
ΔvapH°	59.34	kJ/mol	Relay (1.0) Calculated Property
IE	9.74	eV	Relay (1.0) Calculated Property
log10WS	-1.72		Relay (1.0) Calculated Property
logPoct/wat	2.049		Crippen Calculated Property
McVol	129.450	ml/mol	McGowan Calculated Property
Pc	2893.62	kPa	Joback Calculated Property
Inp	[882.00; 882.00]
Inp	882.00		NIST
Inp	882.00		NIST
Tboil	[418.15; 428.15]	K
Tboil	426.15 ± 3.00	K	NIST
Tboil	424.15 ± 1.00	K	NIST
Tboil	420.15 ± 2.00	K	NIST
Tboil	422.15 ± 3.00	K	NIST
Tboil	424.45 ± 1.00	K	NIST
Tboil	428.15 ± 2.00	K	NIST
Tboil	418.15 ± 5.00	K	NIST
Tboil	418.15 ± 2.00	K	NIST
Tboil	423.15 ± 3.00	K	NIST
Tboil	423.15 ± 3.00	K	NIST
Tboil	418.15 ± 6.00	K	NIST
Tboil	423.65 ± 3.00	K	NIST
Tboil	419.65 ± 3.00	K	NIST
Tboil	423.65 ± 3.00	K	NIST
Tc	614.42	K	Relay (1.0) Calculated Property
Tfus	274.50	K	Relay (1.0) Calculated Property
Vc	0.460	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[185.60; 453.27]	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			-2.69300e+01
Coefficient B			9.35500e-01
Coefficient C			-6.20000e-04
Coefficient D			1.64700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	185.60	J/mol×K	273.00	Calculated Property
Cp,gas	233.72	J/mol×K	353.78	Calculated Property
Cp,gas	276.03	J/mol×K	434.56	Calculated Property
Cp,gas	313.05	J/mol×K	515.33	Calculated Property
Cp,gas	345.30	J/mol×K	596.11	Calculated Property
Cp,gas	373.31	J/mol×K	676.89	Calculated Property
Cp,gas	397.59	J/mol×K	757.67	Calculated Property
Cp,gas	418.66	J/mol×K	838.44	Calculated Property
Cp,gas	437.05	J/mol×K	919.22	Calculated Property
Cp,gas	453.27	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.4662578; 0.0002122]	Pa×s	[213.16; 452.75]	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			-1.53037e+01
Coefficient B			3.09949e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			213.16
Temperature range, max.			452.75
η	0.4662578	Pa×s	213.16	Calculated Property
η	0.0927938	Pa×s	239.78	Calculated Property
η	0.0254996	Pa×s	266.40	Calculated Property
η	0.0088610	Pa×s	293.02	Calculated Property
η	0.0036719	Pa×s	319.65	Calculated Property
η	0.0017423	Pa×s	346.27	Calculated Property
η	0.0009196	Pa×s	372.89	Calculated Property
η	0.0005285	Pa×s	399.51	Calculated Property
η	0.0003255	Pa×s	426.13	Calculated Property
η	0.0002122	Pa×s	452.75	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[335.98; 443.73]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.39970e+01
Coefficient B			-2.55387e+03
Coefficient C			-1.49693e+02
Temperature range, min.			335.98
Temperature range, max.			443.73
Pvap	1.33	kPa	335.98	Calculated Property
Pvap	3.05	kPa	347.95	Calculated Property
Pvap	6.35	kPa	359.92	Calculated Property
Pvap	12.23	kPa	371.90	Calculated Property
Pvap	22.00	kPa	383.87	Calculated Property
Pvap	37.40	kPa	395.84	Calculated Property
Pvap	60.51	kPa	407.81	Calculated Property
Pvap	93.83	kPa	419.79	Calculated Property
Pvap	140.16	kPa	431.76	Calculated Property
Pvap	202.64	kPa	443.73	Calculated Property

Similar Compounds

Find more compounds similar to 2,2,4-Trimethyl-3-pentanol.

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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