Chemical Properties of Octane, 3-methyl- (CAS 2216-33-3)

InChI

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

InChI Key

SEEOMASXHIJCDV-UHFFFAOYSA-N

Formula

C9H20

SMILES

CCCCCC(C)CC

Molecular Weight¹

128.26

CAS

2216-33-3

Other Names

• 3-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.
• 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).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4130		KDB
AP	348.150	K	KDB
ΔfG°	22.46	kJ/mol	Joback Calculated Property
Δc,grossH	6121.40	kJ/mol	KDB
Δc,netH	5681.286	kJ/mol	KDB
ΔfH°gas	-234.37	kJ/mol	Joback Calculated Property
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	2340.00	kPa	KDB
Inp	[862.00; 880.00]
Inp	872.10		NIST
Inp	871.00		NIST
Inp	870.00		NIST
Inp	869.00		NIST
Inp	870.00		NIST
Inp	870.00		NIST
Inp	869.90		NIST
Inp	870.50		NIST
Inp	872.20		NIST
Inp	872.30		NIST
Inp	871.00		NIST
Inp	871.70		NIST
Inp	871.90		NIST
Inp	870.00		NIST
Inp	870.80		NIST
Inp	871.10		NIST
Inp	869.00		NIST
Inp	871.10		NIST
Inp	870.00		NIST
Inp	871.00		NIST
Inp	Outlier 862.00		NIST
Inp	868.00		NIST
Inp	868.00		NIST
Inp	869.00		NIST
Inp	869.00		NIST
Inp	870.00		NIST
Inp	871.00		NIST
Inp	870.00		NIST
Inp	871.00		NIST
Inp	871.00		NIST
Inp	870.00		NIST
Inp	870.00		NIST
Inp	871.00		NIST
Inp	871.00		NIST
Inp	870.00		NIST
Inp	871.93		NIST
Inp	870.00		NIST
Inp	869.00		NIST
Inp	870.00		NIST
Inp	874.00		NIST
Inp	871.00		NIST
Inp	873.50		NIST
Inp	871.40		NIST
Inp	871.40		NIST
Inp	Outlier 863.40		NIST
Inp	869.60		NIST
Inp	870.74		NIST
Inp	870.98		NIST
Inp	872.00		NIST
Inp	872.00		NIST
Inp	872.35		NIST
Inp	872.61		NIST
Inp	872.89		NIST
Inp	871.93		NIST
Inp	872.24		NIST
Inp	872.56		NIST
Inp	869.00		NIST
Inp	867.00		NIST
Inp	871.00		NIST
Inp	872.00		NIST
Inp	872.00		NIST
Inp	872.00		NIST
Inp	872.00		NIST
Inp	Outlier 876.00		NIST
Inp	874.00		NIST
Inp	874.00		NIST
Inp	871.90		NIST
Inp	873.00		NIST
Inp	867.00		NIST
Inp	872.00		NIST
Inp	875.00		NIST
Inp	874.00		NIST
Inp	870.00		NIST
Inp	871.00		NIST
Inp	871.00		NIST
Inp	Outlier 880.00		NIST
Inp	872.00		NIST
Inp	872.00		NIST
Inp	871.00		NIST
Inp	874.00		NIST
Inp	870.00		NIST
Inp	873.50		NIST
Inp	870.74		NIST
Inp	872.61		NIST
Inp	869.00		NIST
Inp	874.00		NIST
Inp	872.00		NIST
Inp	872.10		NIST
Inp	870.00		NIST
Inp	871.00		NIST
Inp	871.10		NIST
Inp	Outlier 862.00		NIST
Tboil	[415.75; 417.40]	K
Tboil	417.40	K	KDB
Tboil	416.00 ± 3.00	K	NIST
Tboil	417.36 ± 0.20	K	NIST
Tboil	417.33 ± 0.50	K	NIST
Tboil	417.40 ± 0.30	K	NIST
Tboil	417.40 ± 0.30	K	NIST
Tboil	417.33 ± 0.20	K	NIST
Tboil	Outlier 415.75 ± 0.50	K	NIST
Tboil	417.33 ± 0.15	K	NIST
Tboil	416.55 ± 0.70	K	NIST
Tboil	416.55 ± 0.30	K	NIST
Tboil	416.55 ± 0.30	K	NIST
Tboil	416.65 ± 1.50	K	NIST
Tc	590.00	K	KDB
Tfus	[165.15; 166.00]	K
Tfus	166.00	K	KDB
Tfus	165.15 ± 0.10	K	NIST
Vc	0.529	m3/kmol	KDB
Zc	0.2523380		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	16.99	kJ/mol	165.60	NIST
ΔvapH	36.78	kJ/mol	417.40	KDB
n0	1.40400		298.15	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[304.28; 445.37]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.45076e+01
Coefficient B			-3.67249e+03
Coefficient C			-4.60190e+01
Temperature range, min.			304.28
Temperature range, max.			445.37
Pvap	1.33	kPa	304.28	Calculated Property
Pvap	3.01	kPa	319.96	Calculated Property
Pvap	6.22	kPa	335.63	Calculated Property
Pvap	11.92	kPa	351.31	Calculated Property
Pvap	21.45	kPa	366.99	Calculated Property
Pvap	36.54	kPa	382.66	Calculated Property
Pvap	59.38	kPa	398.34	Calculated Property
Pvap	92.57	kPa	414.02	Calculated Property
Pvap	139.17	kPa	429.69	Calculated Property
Pvap	202.65	kPa	445.37	Calculated Property
Pvap	[8.72e-08; 2249.28]	kPa	[165.55; 590.15]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			8.28140e+01
Coefficient B			-8.03661e+03
Coefficient C			-9.91643e+00
Coefficient D			5.14767e-06
Temperature range, min.			165.55
Temperature range, max.			590.15
Pvap	8.72e-08	kPa	165.55	Calculated Property
Pvap	3.77e-04	kPa	212.73	Calculated Property
Pvap	0.06	kPa	259.91	Calculated Property
Pvap	1.40	kPa	307.08	Calculated Property
Pvap	13.00	kPa	354.26	Calculated Property
Pvap	65.01	kPa	401.44	Calculated Property
Pvap	217.98	kPa	448.62	Calculated Property
Pvap	559.39	kPa	495.79	Calculated Property
Pvap	1195.32	kPa	542.97	Calculated Property
Pvap	2249.28	kPa	590.15	Calculated Property

Similar Compounds

Find more compounds similar to Octane, 3-methyl-.

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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