Chemical Properties of Octane, 2-methyl- (CAS 3221-61-2)

InChI

InChI=1S/C9H20/c1-4-5-6-7-8-9(2)3/h9H,4-8H2,1-3H3

InChI Key

ZUBZATZOEPUUQF-UHFFFAOYSA-N

Formula

C9H20

SMILES

CCCCCCC(C)C

Molecular Weight¹

128.26

CAS

3221-61-2

Other Names

• 2-Methyloctane
• Isononane

• ω : Acentric Factor.
• AP : Aniline Point (K).
• 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_c,grossH : Heat of Combustion, Gross form (kJ/mol).
• Δ_c,netH : Heat of Combustion, Net Form (kJ/mol).
• Δ_fH°_gas : 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_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• 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).
• n₀ : Refractive Index.
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• γ : Surface Tension (N/m).
• 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).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4230		KDB
AP	350.650	K	KDB
ΔfG°	24.83	kJ/mol	KDB
Δc,grossH	6119.27	kJ/mol	KDB
Δc,netH	5679.153	kJ/mol	KDB
ΔfH°gas	-229.20	kJ/mol	KDB
ΔfusH°	15.54	kJ/mol	Joback Calculated Property
ΔvapH°	44.90	kJ/mol	NIST
log10WS	-3.35		Crippen Calculated Property
logPoct/wat	3.613		Crippen Calculated Property
McVol	137.670	ml/mol	McGowan Calculated Property
Pc	[2310.00; 2310.00]	kPa
Pc	2310.00	kPa	KDB
Pc	2310.00 ± 20.00	kPa	NIST
Pc	2310.00 ± 50.00	kPa	NIST
Pc	2310.00 ± 20.68	kPa	NIST
Inp	[855.00; 887.00]
Inp	865.00		NIST
Inp	864.00		NIST
Inp	866.00		NIST
Inp	866.00		NIST
Inp	864.00		NIST
Inp	864.00		NIST
Inp	864.00		NIST
Inp	864.30		NIST
Inp	864.70		NIST
Inp	865.70		NIST
Inp	865.70		NIST
Inp	863.00		NIST
Inp	864.80		NIST
Inp	864.10		NIST
Inp	864.10		NIST
Inp	865.00		NIST
Inp	865.00		NIST
Inp	864.30		NIST
Inp	868.00		NIST
Inp	862.00		NIST
Inp	862.00		NIST
Inp	863.00		NIST
Inp	863.00		NIST
Inp	863.00		NIST
Inp	864.70		NIST
Inp	865.00		NIST
Inp	864.00		NIST
Inp	865.00		NIST
Inp	865.00		NIST
Inp	864.00		NIST
Inp	865.00		NIST
Inp	866.00		NIST
Inp	858.00		NIST
Inp	864.90		NIST
Inp	864.00		NIST
Inp	863.00		NIST
Inp	862.00		NIST
Inp	858.00		NIST
Inp	Outlier 875.40		NIST
Inp	868.00		NIST
Inp	865.00		NIST
Inp	865.00		NIST
Inp	858.00		NIST
Inp	866.80		NIST
Inp	860.20		NIST
Inp	864.80		NIST
Inp	856.30		NIST
Inp	862.30		NIST
Inp	864.00		NIST
Inp	864.17		NIST
Inp	864.60		NIST
Inp	864.77		NIST
Inp	865.00		NIST
Inp	865.00		NIST
Inp	866.36		NIST
Inp	866.49		NIST
Inp	866.60		NIST
Inp	865.63		NIST
Inp	865.75		NIST
Inp	865.92		NIST
Inp	863.00		NIST
Inp	866.50		NIST
Inp	Outlier 855.00		NIST
Inp	861.00		NIST
Inp	Outlier 884.05		NIST
Inp	865.00		NIST
Inp	864.00		NIST
Inp	865.00		NIST
Inp	865.00		NIST
Inp	865.00		NIST
Inp	868.00		NIST
Inp	871.00		NIST
Inp	867.00		NIST
Inp	Outlier 876.00		NIST
Inp	858.00		NIST
Inp	865.00		NIST
Inp	871.00		NIST
Inp	868.00		NIST
Inp	872.00		NIST
Inp	865.00		NIST
Inp	862.00		NIST
Inp	869.00		NIST
Inp	Outlier 887.00		NIST
Inp	870.00		NIST
Inp	Outlier 855.00		NIST
Inp	865.00		NIST
Inp	865.00		NIST
Inp	858.00		NIST
Inp	865.00		NIST
Inp	874.00		NIST
Inp	865.00		NIST
Inp	866.00		NIST
Inp	864.00		NIST
Inp	864.00		NIST
Inp	868.00		NIST
Inp	862.00		NIST
Inp	865.00		NIST
Inp	856.30		NIST
Inp	864.77		NIST
Inp	866.60		NIST
Inp	864.00		NIST
Inp	865.70		NIST
Inp	862.00		NIST
Inp	858.00		NIST
Inp	Outlier 887.00		NIST
I	[858.00; 882.00]
I	864.00		NIST
I	865.00		NIST
I	882.00		NIST
I	858.00		NIST
I	864.00		NIST
Tboil	[415.00; 416.65]	K
Tboil	416.43	K	KDB
Tboil	416.40	K	NIST
Tboil	Outlier 415.00 ± 3.00	K	NIST
Tboil	416.65 ± 1.00	K	NIST
Tboil	416.41 ± 0.10	K	NIST
Tboil	416.50 ± 0.30	K	NIST
Tboil	416.50 ± 0.30	K	NIST
Tboil	416.41 ± 0.20	K	NIST
Tboil	415.25 ± 0.40	K	NIST
Tboil	415.95 ± 0.40	K	NIST
Tboil	415.95 ± 0.50	K	NIST
Tboil	416.40 ± 0.15	K	NIST
Tboil	415.95 ± 0.70	K	NIST
Tboil	415.95 ± 0.30	K	NIST
Tboil	415.95 ± 0.30	K	NIST
Tc	[582.80; 582.87]	K
Tc	582.80	K	KDB
Tc	582.80 ± 0.10	K	NIST
Tc	582.87 ± 0.30	K	NIST
Tc	582.87 ± 0.20	K	NIST
Tfus	[192.66; 193.05]	K
Tfus	192.78	K	KDB
Tfus	192.75 ± 0.15	K	NIST
Tfus	193.05 ± 0.20	K	NIST
Tfus	192.66 ± 0.10	K	NIST
Vc	0.533	m3/kmol	KDB
Zc	0.2543260		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[272.60; 351.89]	J/mol×K	[404.88; 571.57]
Cp,gas	272.60	J/mol×K	404.88	Joback Calculated Property
Cp,gas	287.11	J/mol×K	432.66	Joback Calculated Property
Cp,gas	301.08	J/mol×K	460.44	Joback Calculated Property
Cp,gas	314.53	J/mol×K	488.22	Joback Calculated Property
Cp,gas	327.48	J/mol×K	516.01	Joback Calculated Property
Cp,gas	339.92	J/mol×K	543.79	Joback Calculated Property
Cp,gas	351.89	J/mol×K	571.57	Joback Calculated Property
η	[0.0002341; 0.0108182]	Pa×s	[176.19; 404.88]
η	0.0108182	Pa×s	176.19	Joback Calculated Property
η	0.0032357	Pa×s	214.31	Joback Calculated Property
η	0.0013934	Pa×s	252.42	Joback Calculated Property
η	0.0007485	Pa×s	290.53	Joback Calculated Property
η	0.0004644	Pa×s	328.65	Joback Calculated Property
η	0.0003182	Pa×s	366.76	Joback Calculated Property
η	0.0002341	Pa×s	404.88	Joback Calculated Property
ΔfusH	17.99	kJ/mol	192.80	NIST
ΔvapH	[36.65; 43.20]	kJ/mol	[361.00; 416.20]
ΔvapH	43.20	kJ/mol	361.00	NIST
ΔvapH	36.65	kJ/mol	416.20	KDB
n0	1.40080		298.15	KDB
ρl	[649.70; 723.20]	kg/m3	[283.15; 373.15]
ρl	723.20	kg/m3	283.15	Density...
ρl	723.20	kg/m3	283.15	Density...
ρl	713.00	kg/m3	293.00	KDB
ρl	715.40	kg/m3	293.15	Density...
ρl	715.30	kg/m3	293.15	Density...
ρl	707.60	kg/m3	303.15	Density...
ρl	707.40	kg/m3	303.15	Density...
ρl	699.40	kg/m3	313.15	Density...
ρl	699.60	kg/m3	313.15	Density...
ρl	691.40	kg/m3	323.15	Density...
ρl	691.60	kg/m3	323.15	Density...
ρl	683.30	kg/m3	333.15	Density...
ρl	675.10	kg/m3	343.15	Density...
ρl	666.70	kg/m3	353.15	Density...
ρl	658.20	kg/m3	363.15	Density...
ρl	649.70	kg/m3	373.15	Density...
γ	0.02	N/m	298.20	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[304.56; 444.21]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.44193e+01
Coefficient B			-3.57795e+03
Coefficient C			-5.13690e+01
Temperature range, min.			304.56
Temperature range, max.			444.21
Pvap	1.33	kPa	304.56	Calculated Property
Pvap	3.02	kPa	320.08	Calculated Property
Pvap	6.24	kPa	335.59	Calculated Property
Pvap	11.97	kPa	351.11	Calculated Property
Pvap	21.54	kPa	366.63	Calculated Property
Pvap	36.69	kPa	382.14	Calculated Property
Pvap	59.57	kPa	397.66	Calculated Property
Pvap	92.78	kPa	413.18	Calculated Property
Pvap	139.33	kPa	428.69	Calculated Property
Pvap	202.64	kPa	444.21	Calculated Property
Pvap	[1.80e-05; 2223.37]	kPa	[192.78; 586.75]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			8.56228e+01
Coefficient B			-8.16941e+03
Coefficient C			-1.03339e+01
Coefficient D			5.46510e-06
Temperature range, min.			192.78
Temperature range, max.			586.75
Pvap	1.80e-05	kPa	192.78	Calculated Property
Pvap	6.14e-03	kPa	236.55	Calculated Property
Pvap	0.26	kPa	280.33	Calculated Property
Pvap	3.49	kPa	324.10	Calculated Property
Pvap	22.32	kPa	367.88	Calculated Property
Pvap	89.27	kPa	411.65	Calculated Property
Pvap	260.42	kPa	455.43	Calculated Property
Pvap	611.08	kPa	499.20	Calculated Property
Pvap	1230.61	kPa	542.98	Calculated Property
Pvap	2223.37	kPa	586.75	Calculated Property

Similar Compounds

Find more compounds similar to Octane, 2-methyl-.

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Density, Viscosity, Speed of Sound, and Bulk Modulus of Methyl Alkanes, Dimethyl Alkanes, and Hydrotreated Renewable Fuels
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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