Chemical Properties of 1-Octanol, 2-butyl- (CAS 3913-02-8)

InChI

InChI=1S/C12H26O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12-13H,3-11H2,1-2H3

InChI Key

XMVBHZBLHNOQON-UHFFFAOYSA-N

Formula

C12H26O

SMILES

CCCCCCC(CO)CCCC

Molecular Weight¹

186.33

CAS

3913-02-8

Other Names

• 2-Butyloctanol
• 2-butyl-1-octanol
• 2-butyloctan-1-ol
• 2-butyloctyl alcohol
• 5-(Hydroxymethyl)undecane
• Isododecyl alcohol
• Michel XO-150-12

• 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.
• 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	0.7682		Relay (1.0) Calculated Property
ΔfG°	-89.10	kJ/mol	Joback Calculated Property
ΔfH°gas	-437.54	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.40	kJ/mol	Joback Calculated Property
ΔvapH°	83.53	kJ/mol	Relay (1.0) Calculated Property
IE	9.63	eV	Relay (1.0) Calculated Property
log10WS	-4.50		Relay (1.0) Calculated Property
logPoct/wat	3.756		Crippen Calculated Property
McVol	185.810	ml/mol	McGowan Calculated Property
Pc	1940.65	kPa	Joback Calculated Property
Inp	[1277.00; 1277.00]
Inp	1277.00		NIST
Inp	1277.00		NIST
I	[1848.00; 1853.00]
I	1848.00		NIST
I	1853.00		NIST
I	1853.00		NIST
Tboil	526.38	K	Relay (1.0) Calculated Property
Tc	711.25	K	Relay (1.0) Calculated Property
Tfus	240.54	K	Relay (1.0) Calculated Property
Vc	0.682	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.12e-03; 0.07]	kPa	[308.10; 352.60]
Pvap	1.12e-03	kPa	308.10	Biomass Valorization: Thermodynamics of the Guerbet Condensation Reaction
Pvap	1.95e-03	kPa	312.90	Biomass Valorization: Thermodynamics of the Guerbet Condensation Reaction
Pvap	3.25e-03	kPa	317.80	Biomass Valorization: Thermodynamics of the Guerbet Condensation Reaction
Pvap	5.26e-03	kPa	322.70	Biomass Valorization: Thermodynamics of the Guerbet Condensation Reaction
Pvap	8.24e-03	kPa	327.60	Biomass Valorization: Thermodynamics of the Guerbet Condensation Reaction
Pvap	0.01	kPa	332.50	Biomass Valorization: Thermodynamics of the Guerbet Condensation Reaction
Pvap	0.02	kPa	337.50	Biomass Valorization: Thermodynamics of the Guerbet Condensation Reaction
Pvap	0.03	kPa	342.60	Biomass Valorization: Thermodynamics of the Guerbet Condensation Reaction
Pvap	0.05	kPa	347.60	Biomass Valorization: Thermodynamics of the Guerbet Condensation Reaction
Pvap	0.07	kPa	352.60	Biomass Valorization: Thermodynamics of the Guerbet Condensation Reaction

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[272.23; 657.63]	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			-4.41100e+00
Coefficient B			1.18374e+00
Coefficient C			-6.62600e-04
Coefficient D			1.40900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	272.23	J/mol×K	273.00	Calculated Property
Cp,gas	337.68	J/mol×K	353.78	Calculated Property
Cp,gas	396.43	J/mol×K	434.56	Calculated Property
Cp,gas	448.93	J/mol×K	515.33	Calculated Property
Cp,gas	495.62	J/mol×K	596.11	Calculated Property
Cp,gas	536.96	J/mol×K	676.89	Calculated Property
Cp,gas	573.38	J/mol×K	757.67	Calculated Property
Cp,gas	605.34	J/mol×K	838.44	Calculated Property
Cp,gas	633.27	J/mol×K	919.22	Calculated Property
Cp,gas	657.63	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0381702; 0.0001534]	Pa×s	[270.82; 508.32]	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			-1.50734e+01
Coefficient B			3.19777e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			270.82
Temperature range, max.			508.32
η	0.0381702	Pa×s	270.82	Calculated Property
η	0.0133784	Pa×s	297.21	Calculated Property
η	0.0055635	Pa×s	323.60	Calculated Property
η	0.0026409	Pa×s	349.99	Calculated Property
η	0.0013917	Pa×s	376.38	Calculated Property
η	0.0007976	Pa×s	402.77	Calculated Property
η	0.0004895	Pa×s	429.16	Calculated Property
η	0.0003179	Pa×s	455.55	Calculated Property
η	0.0002164	Pa×s	481.93	Calculated Property
η	0.0001534	Pa×s	508.32	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[402.72; 552.59]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.59414e+01
Coefficient B			-4.96393e+03
Coefficient C			-8.56130e+01
Temperature range, min.			402.72
Temperature range, max.			552.59
Pvap	1.33	kPa	402.72	Calculated Property
Pvap	2.91	kPa	419.37	Calculated Property
Pvap	5.90	kPa	436.02	Calculated Property
Pvap	11.22	kPa	452.68	Calculated Property
Pvap	20.18	kPa	469.33	Calculated Property
Pvap	34.57	kPa	485.98	Calculated Property
Pvap	56.72	kPa	502.63	Calculated Property
Pvap	89.58	kPa	519.29	Calculated Property
Pvap	136.78	kPa	535.94	Calculated Property
Pvap	202.65	kPa	552.59	Calculated Property

Similar Compounds

Find more compounds similar to 1-Octanol, 2-butyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Biomass Valorization: Thermodynamics of the Guerbet Condensation Reaction
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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