Chemical Properties of 3-Hexanol, 3-ethyl- (CAS 597-76-2)

InChI

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

InChI Key

WNDLTOTUHMHNOC-UHFFFAOYSA-N

Formula

C8H18O

SMILES

CCCC(O)(CC)CC

Molecular Weight¹

130.23

CAS

597-76-2

Other Names

• 1,1-Diethyl-1-butanol
• 3-Ethyl-3-hexanol
• 3-ethylhexan-3-ol

• 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	0.5970		Relay (1.0) Calculated Property
ΔfG°	-117.50	kJ/mol	Joback Calculated Property
ΔfH°gas	-377.88	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.15	kJ/mol	Joback Calculated Property
ΔvapH°	59.73	kJ/mol	Relay (1.0) Calculated Property
IE	9.33	eV	Relay (1.0) Calculated Property
log10WS	-1.35		Relay (1.0) Calculated Property
logPoct/wat	2.338		Crippen Calculated Property
McVol	129.450	ml/mol	McGowan Calculated Property
Pc	2844.44	kPa	Joback Calculated Property
Tboil	[431.65; 433.25]	K
Tboil	433.25 ± 2.00	K	NIST
Tboil	433.15 ± 3.00	K	NIST
Tboil	431.65 ± 3.00	K	NIST
Tboil	432.15 ± 3.00	K	NIST
Tc	622.16	K	Relay (1.0) Calculated Property
Tfus	238.37	K	Relay (1.0) Calculated Property
Vc	0.467	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[186.23; 452.19]	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			-2.35660e+01
Coefficient B			9.23660e-01
Coefficient C			-6.13600e-04
Coefficient D			1.65700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	186.23	J/mol×K	273.00	Calculated Property
Cp,gas	233.74	J/mol×K	353.78	Calculated Property
Cp,gas	275.54	J/mol×K	434.56	Calculated Property
Cp,gas	312.15	J/mol×K	515.33	Calculated Property
Cp,gas	344.10	J/mol×K	596.11	Calculated Property
Cp,gas	371.90	J/mol×K	676.89	Calculated Property
Cp,gas	396.09	J/mol×K	757.67	Calculated Property
Cp,gas	417.18	J/mol×K	838.44	Calculated Property
Cp,gas	435.71	J/mol×K	919.22	Calculated Property
Cp,gas	452.19	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0742698; 0.0002506]	Pa×s	[243.16; 448.36]	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			-1.50357e+01
Coefficient B			3.02385e+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.			243.16
Temperature range, max.			448.36
η	0.0742698	Pa×s	243.16	Calculated Property
η	0.0255751	Pa×s	265.96	Calculated Property
η	0.0104217	Pa×s	288.76	Calculated Property
η	0.0048431	Pa×s	311.56	Calculated Property
η	0.0024986	Pa×s	334.36	Calculated Property
η	0.0014027	Pa×s	357.16	Calculated Property
η	0.0008440	Pa×s	379.96	Calculated Property
η	0.0005379	Pa×s	402.76	Calculated Property
η	0.0003597	Pa×s	425.56	Calculated Property
η	0.0002506	Pa×s	448.36	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[328.42; 457.91]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.60042e+01
Coefficient B			-4.33157e+03
Coefficient C			-5.28160e+01
Temperature range, min.			328.42
Temperature range, max.			457.91
Pvap	1.33	kPa	328.42	Calculated Property
Pvap	2.91	kPa	342.81	Calculated Property
Pvap	5.89	kPa	357.20	Calculated Property
Pvap	11.20	kPa	371.58	Calculated Property
Pvap	20.14	kPa	385.97	Calculated Property
Pvap	34.49	kPa	400.36	Calculated Property
Pvap	56.61	kPa	414.75	Calculated Property
Pvap	89.46	kPa	429.13	Calculated Property
Pvap	136.69	kPa	443.52	Calculated Property
Pvap	202.64	kPa	457.91	Calculated Property

Similar Compounds

Find more compounds similar to 3-Hexanol, 3-ethyl-.

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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