Chemical Properties of Octane, 4-methyl- (CAS 2216-34-4)

InChI

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

InChI Key

DOGIHOCMZJUJNR-UHFFFAOYSA-N

Formula

C9H20

SMILES

CCCCC(C)CCC

Molecular Weight¹

128.26

CAS

2216-34-4

Other Names

• 1,3-Dimethylheptane
• 4-methyloctane

• 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_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).
• n₀ : Refractive Index.
• ρ_l : Liquid Density (kg/m³).
• 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).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4160		KDB
AP	347.650	K	KDB
ΔfG°	22.46	kJ/mol	Joback Calculated Property
Δc,grossH	6121.78	kJ/mol	KDB
Δc,netH	5681.663	kJ/mol	KDB
ΔfH°gas	-234.23	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.54	kJ/mol	Joback Calculated Property
ΔvapH°	44.50	kJ/mol	NIST
IE	9.65	eV	Relay (1.0) Calculated Property
log10WS	-5.43		Relay (1.0) Calculated Property
logPoct/wat	3.613		Crippen Calculated Property
McVol	137.670	ml/mol	McGowan Calculated Property
Pc	2330.00	kPa	KDB
Inp	[856.30; 881.00]
Inp	863.00		NIST
Inp	863.00		NIST
Inp	862.00		NIST
Inp	862.50		NIST
Inp	862.70		NIST
Inp	864.60		NIST
Inp	864.70		NIST
Inp	861.00		NIST
Inp	863.30		NIST
Inp	863.00		NIST
Inp	863.10		NIST
Inp	868.00		NIST
Inp	861.00		NIST
Inp	862.00		NIST
Inp	860.00		NIST
Inp	859.00		NIST
Inp	863.00		NIST
Inp	863.00		NIST
Inp	863.00		NIST
Inp	862.00		NIST
Inp	863.00		NIST
Inp	864.00		NIST
Inp	866.00		NIST
Inp	862.85		NIST
Inp	863.00		NIST
Inp	861.00		NIST
Inp	861.00		NIST
Inp	Outlier 874.40		NIST
Inp	868.00		NIST
Inp	863.00		NIST
Inp	864.00		NIST
Inp	865.90		NIST
Inp	863.50		NIST
Inp	Outlier 856.30		NIST
Inp	863.70		NIST
Inp	862.91		NIST
Inp	863.09		NIST
Inp	866.00		NIST
Inp	865.16		NIST
Inp	865.34		NIST
Inp	865.43		NIST
Inp	864.58		NIST
Inp	864.75		NIST
Inp	864.91		NIST
Inp	861.00		NIST
Inp	858.00		NIST
Inp	864.00		NIST
Inp	863.00		NIST
Inp	864.00		NIST
Inp	865.00		NIST
Inp	864.00		NIST
Inp	865.00		NIST
Inp	866.00		NIST
Inp	867.00		NIST
Inp	864.10		NIST
Inp	865.00		NIST
Inp	864.00		NIST
Inp	863.00		NIST
Inp	863.00		NIST
Inp	864.00		NIST
Inp	Outlier 873.00		NIST
Inp	868.00		NIST
Inp	861.00		NIST
Inp	861.00		NIST
Inp	Outlier 881.00		NIST
Inp	Outlier 875.00		NIST
Inp	865.90		NIST
Inp	863.09		NIST
Inp	864.58		NIST
I	[823.00; 823.00]
I	823.00		NIST
I	823.00		NIST
I	823.00		NIST
Tboil	[414.10; 416.00]	K
Tboil	415.60	K	KDB
Tboil	416.00 ± 2.00	K	NIST
Tboil	416.00 ± 3.00	K	NIST
Tboil	Outlier 414.15 ± 2.00	K	NIST
Tboil	Outlier 414.10 ± 2.00	K	NIST
Tboil	415.57 ± 0.20	K	NIST
Tboil	415.45 ± 0.40	K	NIST
Tboil	415.61 ± 0.30	K	NIST
Tboil	415.60 ± 0.30	K	NIST
Tboil	415.60 ± 0.30	K	NIST
Tboil	415.64 ± 0.20	K	NIST
Tboil	415.64 ± 0.20	K	NIST
Tboil	415.58 ± 0.15	K	NIST
Tboil	415.63 ± 0.10	K	NIST
Tboil	414.75 ± 0.70	K	NIST
Tboil	414.75 ± 0.30	K	NIST
Tboil	414.75 ± 0.30	K	NIST
Tc	586.70	K	KDB
Tfus	[154.02; 219.62]	K
Tfus	160.00	K	KDB
Tfus	219.62 ± 0.20	K	NIST
Tfus	159.95 ± 0.50	K	NIST
Tfus	154.02 ± 0.15	K	NIST
Tfus	159.85 ± 0.15	K	NIST
Vc	0.533	m3/kmol	KDB
Zc	0.2548220		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
ΔvapH	36.61	kJ/mol	415.60	KDB
n0	1.40390		298.15	KDB
ρl	[653.90; 727.60]	kg/m3	[283.15; 373.15]
ρl	727.50	kg/m3	283.15	Density, Viscosity, Speed of Sound, and Bulk Modulus of Methyl Alkanes, Dimethyl Alkanes, and Hydrotreated Renewable Fuels
ρl	727.60	kg/m3	283.15	Density, Viscosity, Speed of Sound, and Bulk Modulus of Methyl Alkanes, Dimethyl Alkanes, and Hydrotreated Renewable Fuels
ρl	719.80	kg/m3	293.15	Density, Viscosity, Speed of Sound, and Bulk Modulus of Methyl Alkanes, Dimethyl Alkanes, and Hydrotreated Renewable Fuels
ρl	719.70	kg/m3	293.15	Density, Viscosity, Speed of Sound, and Bulk Modulus of Methyl Alkanes, Dimethyl Alkanes, and Hydrotreated Renewable Fuels
ρl	711.70	kg/m3	303.15	Density, Viscosity, Speed of Sound, and Bulk Modulus of Methyl Alkanes, Dimethyl Alkanes, and Hydrotreated Renewable Fuels
ρl	711.90	kg/m3	303.15	Density, Viscosity, Speed of Sound, and Bulk Modulus of Methyl Alkanes, Dimethyl Alkanes, and Hydrotreated Renewable Fuels
ρl	703.70	kg/m3	313.15	Density, Viscosity, Speed of Sound, and Bulk Modulus of Methyl Alkanes, Dimethyl Alkanes, and Hydrotreated Renewable Fuels
ρl	703.90	kg/m3	313.15	Density, Viscosity, Speed of Sound, and Bulk Modulus of Methyl Alkanes, Dimethyl Alkanes, and Hydrotreated Renewable Fuels
ρl	695.70	kg/m3	323.15	Density, Viscosity, Speed of Sound, and Bulk Modulus of Methyl Alkanes, Dimethyl Alkanes, and Hydrotreated Renewable Fuels
ρl	695.90	kg/m3	323.15	Density, Viscosity, Speed of Sound, and Bulk Modulus of Methyl Alkanes, Dimethyl Alkanes, and Hydrotreated Renewable Fuels
ρl	687.50	kg/m3	333.15	Density, Viscosity, Speed of Sound, and Bulk Modulus of Methyl Alkanes, Dimethyl Alkanes, and Hydrotreated Renewable Fuels
ρl	679.30	kg/m3	343.15	Density, Viscosity, Speed of Sound, and Bulk Modulus of Methyl Alkanes, Dimethyl Alkanes, and Hydrotreated Renewable Fuels
ρl	671.00	kg/m3	353.15	Density, Viscosity, Speed of Sound, and Bulk Modulus of Methyl Alkanes, Dimethyl Alkanes, and Hydrotreated Renewable Fuels
ρl	662.50	kg/m3	363.15	Density, Viscosity, Speed of Sound, and Bulk Modulus of Methyl Alkanes, Dimethyl Alkanes, and Hydrotreated Renewable Fuels
ρl	653.90	kg/m3	373.15	Density, Viscosity, Speed of Sound, and Bulk Modulus of Methyl Alkanes, Dimethyl Alkanes, and Hydrotreated Renewable Fuels

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[302.68; 443.50]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.45395e+01
Coefficient B			-3.68657e+03
Coefficient C			-4.40050e+01
Temperature range, min.			302.68
Temperature range, max.			443.50
Pvap	1.33	kPa	302.68	Calculated Property
Pvap	3.01	kPa	318.33	Calculated Property
Pvap	6.21	kPa	333.97	Calculated Property
Pvap	11.90	kPa	349.62	Calculated Property
Pvap	21.42	kPa	365.27	Calculated Property
Pvap	36.50	kPa	380.91	Calculated Property
Pvap	59.31	kPa	396.56	Calculated Property
Pvap	92.50	kPa	412.21	Calculated Property
Pvap	139.12	kPa	427.85	Calculated Property
Pvap	202.65	kPa	443.50	Calculated Property
Pvap	[3.07e-08; 2243.54]	kPa	[159.95; 587.65]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			7.99304e+01
Coefficient B			-7.86955e+03
Coefficient C			-9.48846e+00
Coefficient D			4.85511e-06
Temperature range, min.			159.95
Temperature range, max.			587.65
Pvap	3.07e-08	kPa	159.95	Calculated Property
Pvap	2.22e-04	kPa	207.47	Calculated Property
Pvap	0.04	kPa	254.99	Calculated Property
Pvap	1.18	kPa	302.52	Calculated Property
Pvap	11.70	kPa	350.04	Calculated Property
Pvap	61.04	kPa	397.56	Calculated Property
Pvap	210.19	kPa	445.08	Calculated Property
Pvap	548.67	kPa	492.61	Calculated Property
Pvap	1184.99	kPa	540.13	Calculated Property
Pvap	2243.54	kPa	587.65	Calculated Property

Similar Compounds

Find more compounds similar to Octane, 4-methyl-.

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• 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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