Chemical Properties of Ethanol, pentamethyl- (CAS 594-83-2)

InChI

InChI=1S/C7H16O/c1-6(2,3)7(4,5)8/h8H,1-5H3

InChI Key

OKXVARYIKDXAEO-UHFFFAOYSA-N

Formula

C7H16O

SMILES

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

Molecular Weight¹

116.20

CAS

594-83-2

Other Names

• 2,3,3-Trimethyl-2-butanol
• 2-Butanol, 2,3,3-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).
• 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	0.5059		Relay (1.0) Calculated Property
ΔfG°	-123.08	kJ/mol	Joback Calculated Property
ΔfH°gas	-388.24	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	3.15	kJ/mol	Joback Calculated Property
ΔvapH°	54.07	kJ/mol	Relay (1.0) Calculated Property
IE	9.74	eV	Relay (1.0) Calculated Property
log10WS	-0.72		Aq. Solubility Prediction
logPoct/wat	1.803		Crippen Calculated Property
McVol	115.360	ml/mol	McGowan Calculated Property
Pc	3228.31	kPa	Joback Calculated Property
Tboil	[400.65; 405.65]	K
Tboil	405.15 ± 3.00	K	NIST
Tboil	404.15 ± 2.00	K	NIST
Tboil	402.15 ± 3.00	K	NIST
Tboil	401.65 ± 3.00	K	NIST
Tboil	403.70 ± 1.00	K	NIST
Tboil	403.15 ± 3.00	K	NIST
Tboil	405.65 ± 3.00	K	NIST
Tboil	400.65 ± 5.00	K	NIST
Tboil	404.65 ± 3.00	K	NIST
Tc	601.61	K	Relay (1.0) Calculated Property
Tfus	[290.15; 290.15]	K
Tfus	290.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	290.15 ± 1.50	K	NIST
Vc	0.414	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[163.56; 402.07]	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			-4.71300e+01
Coefficient B			9.54500e-01
Coefficient C			-7.31000e-04
Coefficient D			2.25700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	163.56	J/mol×K	273.00	Calculated Property
Cp,gas	209.05	J/mol×K	353.78	Calculated Property
Cp,gas	248.13	J/mol×K	434.56	Calculated Property
Cp,gas	281.51	J/mol×K	515.33	Calculated Property
Cp,gas	309.91	J/mol×K	596.11	Calculated Property
Cp,gas	334.03	J/mol×K	676.89	Calculated Property
Cp,gas	354.59	J/mol×K	757.67	Calculated Property
Cp,gas	372.31	J/mol×K	838.44	Calculated Property
Cp,gas	387.90	J/mol×K	919.22	Calculated Property
Cp,gas	402.07	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0104780; 0.0002609]	Pa×s	[290.15; 438.28]	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			-1.54847e+01
Coefficient B			3.17023e+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.			290.15
Temperature range, max.			438.28
η	0.0104780	Pa×s	290.15	Calculated Property
η	0.0058286	Pa×s	306.61	Calculated Property
η	0.0034419	Pa×s	323.07	Calculated Property
η	0.0021390	Pa×s	339.53	Calculated Property
η	0.0013891	Pa×s	355.98	Calculated Property
η	0.0009372	Pa×s	372.44	Calculated Property
η	0.0006537	Pa×s	388.90	Calculated Property
η	0.0004695	Pa×s	405.36	Calculated Property
η	0.0003460	Pa×s	421.82	Calculated Property
η	0.0002609	Pa×s	438.28	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.18; 202.68]	kPa	[290.15; 422.55]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.73281e+01
Coefficient B			-4.30672e+03
Coefficient C			-6.41500e+01
Temperature range, min.			290.15
Temperature range, max.			422.55
Pvap	0.18	kPa	290.15	Calculated Property
Pvap	0.57	kPa	304.86	Calculated Property
Pvap	1.60	kPa	319.57	Calculated Property
Pvap	4.00	kPa	334.28	Calculated Property
Pvap	9.10	kPa	348.99	Calculated Property
Pvap	19.13	kPa	363.71	Calculated Property
Pvap	37.49	kPa	378.42	Calculated Property
Pvap	69.19	kPa	393.13	Calculated Property
Pvap	121.18	kPa	407.84	Calculated Property
Pvap	202.68	kPa	422.55	Calculated Property

Similar Compounds

Find more compounds similar to Ethanol, pentamethyl-.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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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