Chemical Properties of 3,4,4-Trimethyl-3-pentanol (CAS 7294-05-5)

InChI

InChI=1S/C8H18O/c1-6-8(5,9)7(2,3)4/h9H,6H2,1-5H3

InChI Key

KLIHWYNSISMOMR-UHFFFAOYSA-N

Formula

C8H18O

SMILES

CCC(C)(O)C(C)(C)C

Molecular Weight¹

130.23

CAS

7294-05-5

Other Names

• 2,2,3-Trimethyl-3-pentanol
• 2,2,3-trimethylpentan-3-ol
• 3-Pentanol, 2,2,3-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 : 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	0.5182		Relay (1.0) Calculated Property
ΔfG°	-114.66	kJ/mol	Joback Calculated Property
ΔfH°gas	-401.39	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	5.74	kJ/mol	Joback Calculated Property
ΔvapH°	57.13	kJ/mol	Relay (1.0) Calculated Property
IE	9.38	eV	Relay (1.0) Calculated Property
log10WS	-1.27		Aq. Solubility Prediction
logPoct/wat	2.194		Crippen Calculated Property
McVol	129.450	ml/mol	McGowan Calculated Property
Pc	2902.98	kPa	Joback Calculated Property
I	[1264.00; 1289.00]
I	1264.00		NIST
I	1289.00		NIST
I	1264.00		NIST
Tboil	[423.65; 426.65]	K
Tboil	426.65 ± 3.00	K	NIST
Tboil	423.65 ± 3.00	K	NIST
Tc	618.61	K	Relay (1.0) Calculated Property
Tfus	280.82	K	Relay (1.0) Calculated Property
Vc	0.459	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[184.77; 453.66]	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			-4.80390e+01
Coefficient B			1.04950e+00
Coefficient C			-7.85400e-04
Coefficient D			2.37600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	184.77	J/mol×K	273.00	Calculated Property
Cp,gas	235.47	J/mol×K	353.78	Calculated Property
Cp,gas	279.21	J/mol×K	434.56	Calculated Property
Cp,gas	316.74	J/mol×K	515.33	Calculated Property
Cp,gas	348.82	J/mol×K	596.11	Calculated Property
Cp,gas	376.19	J/mol×K	676.89	Calculated Property
Cp,gas	399.61	J/mol×K	757.67	Calculated Property
Cp,gas	419.83	J/mol×K	838.44	Calculated Property
Cp,gas	437.59	J/mol×K	919.22	Calculated Property
Cp,gas	453.66	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.1025795; 0.0002325]	Pa×s	[245.58; 453.20]	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			-1.55697e+01
Coefficient B			3.26439e+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.			245.58
Temperature range, max.			453.20
η	0.1025795	Pa×s	245.58	Calculated Property
η	0.0327598	Pa×s	268.65	Calculated Property
η	0.0125321	Pa×s	291.72	Calculated Property
η	0.0055192	Pa×s	314.79	Calculated Property
η	0.0027187	Pa×s	337.86	Calculated Property
η	0.0014661	Pa×s	360.92	Calculated Property
η	0.0008515	Pa×s	383.99	Calculated Property
η	0.0005259	Pa×s	407.06	Calculated Property
η	0.0003421	Pa×s	430.13	Calculated Property
η	0.0002325	Pa×s	453.20	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[318.55; 452.27]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.57549e+01
Coefficient B			-4.29960e+03
Coefficient C			-4.05700e+01
Temperature range, min.			318.55
Temperature range, max.			452.27
Pvap	1.33	kPa	318.55	Calculated Property
Pvap	2.92	kPa	333.41	Calculated Property
Pvap	5.94	kPa	348.27	Calculated Property
Pvap	11.30	kPa	363.12	Calculated Property
Pvap	20.33	kPa	377.98	Calculated Property
Pvap	34.79	kPa	392.84	Calculated Property
Pvap	57.02	kPa	407.70	Calculated Property
Pvap	89.92	kPa	422.55	Calculated Property
Pvap	137.05	kPa	437.41	Calculated Property
Pvap	202.63	kPa	452.27	Calculated Property

Similar Compounds

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

Sources

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

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