Chemical Properties of 3-Pentanol, 3-(1,1-dimethylethyl)-2,2,4,4-tetramethyl- (CAS 41902-42-5)

InChI

InChI=1S/C13H28O/c1-10(2,3)13(14,11(4,5)6)12(7,8)9/h14H,1-9H3

InChI Key

LIUBOLYWYDGCSJ-UHFFFAOYSA-N

Formula

C13H28O

SMILES

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

Molecular Weight¹

200.36

CAS

41902-42-5

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase 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°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation 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).
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• 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	0.5492		Relay (1.0) Calculated Property
ΔcH°solid	-8643.90 ± 3.80	kJ/mol	NIST
ΔfG°	-66.88	kJ/mol	Joback Calculated Property
ΔfH°gas	-410.10 ± 4.00	kJ/mol	NIST
ΔfH°solid	-473.30 ± 3.80	kJ/mol	NIST
ΔfusH°	3.86	kJ/mol	Joback Calculated Property
ΔsubH°	[63.20; 63.20]	kJ/mol
ΔsubH°	63.20 ± 1.20	kJ/mol	NIST
ΔsubH°	63.20	kJ/mol	NIST
ΔsubH°	63.20 ± 1.20	kJ/mol	NIST
ΔsubH°	63.20	kJ/mol	NIST
ΔvapH°	63.38	kJ/mol	Relay (1.0) Calculated Property
IE	8.92	eV	Relay (1.0) Calculated Property
log10WS	-3.54		Relay (1.0) Calculated Property
logPoct/wat	3.856		Crippen Calculated Property
McVol	199.900	ml/mol	McGowan Calculated Property
Pc	1893.65	kPa	Joback Calculated Property
Tboil	473.57	K	Relay (1.0) Calculated Property
Tc	702.60	K	Relay (1.0) Calculated Property
Tfus	[368.00; 390.15]	K
Tfus	390.15 ± 0.02	K	NIST
Tfus	368.00 ± 2.00	K	NIST
Tfus	390.15 ± 0.02	K	NIST
Vc	0.679	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,solid	350.60	J/mol×K	298.15	NIST
ΔfusH	[3.43; 3.43]	kJ/mol	[390.00; 390.15]
ΔfusH	3.43	kJ/mol	390.00	NIST
ΔfusH	3.43	kJ/mol	390.15	NIST
ΔfusH	3.43	kJ/mol	390.15	NIST
ΔfusS	[8.80; 8.80]	J/mol×K	[390.15; 390.15]
ΔfusS	8.80	J/mol×K	390.15	NIST
ΔfusS	8.80	J/mol×K	390.15	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[287.92; 714.55]	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			-1.01530e+02
Coefficient B			1.77618e+00
Coefficient C			-1.40100e-03
Coefficient D			4.40900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	287.92	J/mol×K	273.00	Calculated Property
Cp,gas	371.02	J/mol×K	353.78	Calculated Property
Cp,gas	441.94	J/mol×K	434.56	Calculated Property
Cp,gas	502.07	J/mol×K	515.33	Calculated Property
Cp,gas	552.82	J/mol×K	596.11	Calculated Property
Cp,gas	595.58	J/mol×K	676.89	Calculated Property
Cp,gas	631.73	J/mol×K	757.67	Calculated Property
Cp,gas	662.68	J/mol×K	838.44	Calculated Property
Cp,gas	689.83	J/mol×K	919.22	Calculated Property
Cp,gas	714.55	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0020568; 0.0000876]	Pa×s	[382.77; 536.50]	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			-1.72019e+01
Coefficient B			4.21627e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			382.77
Temperature range, max.			536.50
η	0.0020568	Pa×s	382.77	Calculated Property
η	0.0012848	Pa×s	399.85	Calculated Property
η	0.0008341	Pa×s	416.93	Calculated Property
η	0.0005602	Pa×s	434.01	Calculated Property
η	0.0003878	Pa×s	451.09	Calculated Property
η	0.0002757	Pa×s	468.17	Calculated Property
η	0.0002008	Pa×s	485.25	Calculated Property
η	0.0001495	Pa×s	502.33	Calculated Property
η	0.0001134	Pa×s	519.42	Calculated Property
η	0.0000876	Pa×s	536.50	Calculated Property

Similar Compounds

Find more compounds similar to 3-Pentanol, 3-(1,1-dimethylethyl)-2,2,4,4-tetramethyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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