Chemical Properties of 3-Hexanol, 2,2-dimethyl- (CAS 4209-90-9)

InChI

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

InChI Key

PFHLGQKVKALLMD-UHFFFAOYSA-N

Formula

C8H18O

SMILES

CCCC(O)C(C)(C)C

Molecular Weight¹

130.23

CAS

4209-90-9

Other Names

• 2,2-Dimethyl-3-hexanol
• 2,2-dimethylhexan-3-ol
• n-Propyl-tert-butylcarbinoll

• 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).
• 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	0.5480		Relay (1.0) Calculated Property
ΔfG°	-119.94	kJ/mol	Joback Calculated Property
ΔfH°gas	-372.55	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	9.63	kJ/mol	Joback Calculated Property
ΔvapH°	63.28	kJ/mol	Relay (1.0) Calculated Property
IE	9.74	eV	Relay (1.0) Calculated Property
log10WS	-1.79		Relay (1.0) Calculated Property
logPoct/wat	2.194		Crippen Calculated Property
McVol	129.450	ml/mol	McGowan Calculated Property
Pc	2868.87	kPa	Joback Calculated Property
Inp	[900.00; 907.00]
Inp	906.00		NIST
Inp	906.00		NIST
Inp	907.00		NIST
Inp	906.00		NIST
Inp	906.00		NIST
Inp	906.00		NIST
Inp	906.00		NIST
Inp	Outlier 900.00		NIST
Inp	906.00		NIST
Tboil	[378.40; 429.25]	K
Tboil	416.15 ± 3.00	K	NIST
Tboil	427.15 ± 3.00	K	NIST
Tboil	429.25 ± 2.00	K	NIST
Tboil	Outlier 378.40 ± 3.00	K	NIST
Tboil	427.15 ± 3.00	K	NIST
Tboil	429.15 ± 3.00	K	NIST
Tc	610.43	K	Relay (1.0) Calculated Property
Tfus	274.64	K	Relay (1.0) Calculated Property
Vc	0.468	m3/kmol	Relay (1.0) Calculated Property

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; 202.68]	kPa	[315.10; 442.99]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.89249e+01
Coefficient B			-6.45844e+03
Coefficient C			3.14330e+01
Temperature range, min.			315.10
Temperature range, max.			442.99
Pvap	1.33	kPa	315.10	Calculated Property
Pvap	2.78	kPa	329.31	Calculated Property
Pvap	5.48	kPa	343.52	Calculated Property
Pvap	10.27	kPa	357.73	Calculated Property
Pvap	18.43	kPa	371.94	Calculated Property
Pvap	31.77	kPa	386.15	Calculated Property
Pvap	52.86	kPa	400.36	Calculated Property
Pvap	85.13	kPa	414.57	Calculated Property
Pvap	133.12	kPa	428.78	Calculated Property
Pvap	202.68	kPa	442.99	Calculated Property

Similar Compounds

Find more compounds similar to 3-Hexanol, 2,2-dimethyl-.

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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