Chemical Properties of Hexane, 3-methyl- (CAS 589-34-4)

InChI

InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3

InChI Key

VLJXXKKOSFGPHI-UHFFFAOYSA-N

Formula

C7H16

SMILES

CCCC(C)CC

Molecular Weight¹

100.20

CAS

589-34-4

Other Names

• 2-ETHYLPENTANE
• 3-METHYLHEXANE

• ω : Acentric Factor.
• AP : Aniline Point (K).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• μ : Dipole Moment (debye).
• 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_fH°_liquid : Liquid phase 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).
• 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_c : Critical density (kg/m³).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
• γ : Surface Tension (N/m).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• λ : Liquid thermal conductivity (W/m×K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• Z_c : Critical Compressibility.
• Z_ra : Rackett Parameter.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3230		KDB
AP	343.650	K	KDB
ΔcH°liquid	[-4813.90; -4813.00]	kJ/mol
ΔcH°liquid	-4813.90 ± 1.20	kJ/mol	NIST
ΔcH°liquid	-4813.00 ± 1.00	kJ/mol	NIST
μ	0.00	debye	KDB
ΔfG°	4.60	kJ/mol	KDB
Δc,grossH	4813.90	kJ/mol	KDB
Δc,netH	4461.776	kJ/mol	KDB
ΔfH°gas	[-192.90; -192.30]	kJ/mol
ΔfH°gas	-192.40	kJ/mol	KDB
ΔfH°gas	-192.30 ± 1.30	kJ/mol	NIST
ΔfH°gas	-192.90	kJ/mol	NIST
ΔfH°liquid	[-228.00; -227.40]	kJ/mol
ΔfH°liquid	-227.40 ± 1.30	kJ/mol	NIST
ΔfH°liquid	-228.00 ± 1.00	kJ/mol	NIST
ΔfusH°	10.36	kJ/mol	Joback Calculated Property
ΔvapH°	[35.10; 35.16]	kJ/mol
ΔvapH°	35.16	kJ/mol	NIST
ΔvapH°	35.10 ± 0.10	kJ/mol	NIST
ΔvapH°	35.10	kJ/mol	NIST
log10WS	-2.51		Crippen Calculated Property
logPoct/wat	2.833		Crippen Calculated Property
McVol	109.490	ml/mol	McGowan Calculated Property
Pc	[2810.00; 2850.00]	kPa
Pc	2810.00	kPa	KDB
Pc	2810.00 ± 40.00	kPa	NIST
Pc	2813.50 ± 40.53	kPa	NIST
Pc	2850.00 ± 5133.40	kPa	NIST
ρc	[247.50; 248.50]	kg/m3
ρc	247.50 ± 4.01	kg/m3	NIST
ρc	248.50 ± 5.01	kg/m3	NIST
Inp	[664.00; 689.20]
Inp	675.90		NIST
Inp	676.60		NIST
Inp	676.00		NIST
Inp	674.00		NIST
Inp	677.00		NIST
Inp	678.20		NIST
Inp	Outlier 689.20		NIST
Inp	675.50		NIST
Inp	679.30		NIST
Inp	Outlier 682.30		NIST
Inp	675.00		NIST
Inp	677.00		NIST
Inp	678.00		NIST
Inp	678.00		NIST
Inp	676.00		NIST
Inp	676.00		NIST
Inp	676.00		NIST
Inp	675.80		NIST
Inp	676.80		NIST
Inp	676.00		NIST
Inp	676.00		NIST
Inp	677.00		NIST
Inp	675.70		NIST
Inp	676.10		NIST
Inp	676.40		NIST
Inp	676.90		NIST
Inp	674.00		NIST
Inp	675.00		NIST
Inp	675.00		NIST
Inp	676.00		NIST
Inp	676.00		NIST
Inp	676.00		NIST
Inp	676.80		NIST
Inp	676.80		NIST
Inp	676.00		NIST
Inp	676.00		NIST
Inp	676.00		NIST
Inp	676.00		NIST
Inp	672.00		NIST
Inp	675.50		NIST
Inp	676.10		NIST
Inp	676.00		NIST
Inp	677.00		NIST
Inp	677.00		NIST
Inp	677.00		NIST
Inp	676.00		NIST
Inp	678.50		NIST
Inp	671.10		NIST
Inp	673.20		NIST
Inp	676.00		NIST
Inp	676.00		NIST
Inp	677.00		NIST
Inp	677.00		NIST
Inp	676.00		NIST
Inp	677.00		NIST
Inp	678.51		NIST
Inp	679.09		NIST
Inp	679.75		NIST
Inp	677.32		NIST
Inp	677.95		NIST
Inp	676.00		NIST
Inp	677.00		NIST
Inp	674.00		NIST
Inp	674.00		NIST
Inp	675.00		NIST
Inp	675.00		NIST
Inp	676.00		NIST
Inp	676.00		NIST
Inp	676.40		NIST
Inp	677.00		NIST
Inp	678.00		NIST
Inp	677.00		NIST
Inp	677.00		NIST
Inp	677.00		NIST
Inp	677.00		NIST
Inp	676.00		NIST
Inp	677.00		NIST
Inp	677.00		NIST
Inp	676.00		NIST
Inp	676.00		NIST
Inp	677.00		NIST
Inp	678.00		NIST
Inp	675.00		NIST
Inp	676.00		NIST
Inp	676.00		NIST
Inp	676.00		NIST
Inp	677.00		NIST
Inp	Outlier 683.00		NIST
Inp	678.00		NIST
Inp	675.00		NIST
Inp	676.00		NIST
Inp	676.00		NIST
Inp	677.00		NIST
Inp	676.00		NIST
Inp	677.00		NIST
Inp	677.00		NIST
Inp	679.00		NIST
Inp	Outlier 667.00		NIST
Inp	669.00		NIST
Inp	672.00		NIST
Inp	675.80		NIST
Inp	678.00		NIST
Inp	671.00		NIST
Inp	673.90		NIST
Inp	Outlier 666.92		NIST
Inp	Outlier 667.66		NIST
Inp	672.70		NIST
Inp	672.20		NIST
Inp	670.16		NIST
Inp	670.26		NIST
Inp	676.00		NIST
Inp	670.56		NIST
Inp	670.60		NIST
Inp	671.00		NIST
Inp	676.90		NIST
Inp	676.50		NIST
Inp	675.80		NIST
Inp	669.00		NIST
Inp	671.00		NIST
Inp	669.20		NIST
Inp	672.00		NIST
Inp	676.00		NIST
Inp	676.00		NIST
Inp	676.00		NIST
Inp	677.00		NIST
Inp	678.00		NIST
Inp	677.00		NIST
Inp	669.00		NIST
Inp	676.00		NIST
Inp	Outlier 664.00		NIST
Inp	676.00		NIST
Inp	672.00		NIST
Inp	674.00		NIST
Inp	672.20		NIST
Inp	670.00		NIST
Inp	674.00		NIST
Inp	677.00		NIST
Inp	672.00		NIST
Inp	676.00		NIST
Inp	675.00		NIST
Inp	673.00		NIST
Inp	678.00		NIST
Inp	677.00		NIST
Inp	677.00		NIST
Inp	676.00		NIST
Inp	671.00		NIST
Inp	Outlier 668.04		NIST
Inp	672.00		NIST
Inp	676.00		NIST
Inp	675.00		NIST
Inp	676.00		NIST
Inp	676.00		NIST
Inp	677.00		NIST
Inp	676.00		NIST
Inp	677.00		NIST
Inp	Outlier 665.00		NIST
Inp	672.00		NIST
Inp	674.00		NIST
Inp	672.00		NIST
Inp	673.00		NIST
Inp	675.00		NIST
Inp	Outlier 683.00		NIST
Inp	Outlier 685.00		NIST
Inp	Outlier 683.00		NIST
Inp	Outlier 685.00		NIST
Inp	671.00		NIST
Inp	672.20		NIST
Inp	670.60		NIST
Inp	669.00		NIST
Inp	Outlier 667.00		NIST
Inp	675.80		NIST
I	700.00		NIST
S°liquid	309.60	J/mol×K	NIST
Tboil	364.99	K	KDB
Tc	[535.19; 535.55]	K
Tc	535.20	K	KDB
Tc	535.20 ± 0.40	K	NIST
Tc	535.20	K	NIST
Tc	535.19 ± 0.40	K	NIST
Tc	535.55 ± 0.50	K	NIST
Tfus	[153.70; 153.75]	K
Tfus	153.70	K	KDB
Tfus	153.75 ± 0.50	K	NIST
Vc	[0.404; 0.404]	m3/kmol
Vc	0.404	m3/kmol	KDB
Vc	0.404	m3/kmol	NIST
Zc	0.2551140		KDB
Zra	0.27		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[194.02; 260.72]	J/mol×K	[359.12; 526.54]
Cp,gas	194.02	J/mol×K	359.12	Joback Calculated Property
Cp,gas	206.19	J/mol×K	387.02	Joback Calculated Property
Cp,gas	217.92	J/mol×K	414.93	Joback Calculated Property
Cp,gas	229.23	J/mol×K	442.83	Joback Calculated Property
Cp,gas	240.13	J/mol×K	470.73	Joback Calculated Property
Cp,gas	250.62	J/mol×K	498.63	Joback Calculated Property
Cp,gas	260.72	J/mol×K	526.54	Joback Calculated Property
Cp,liquid	[214.20; 216.70]	J/mol×K	[289.20; 289.20]
Cp,liquid	216.70	J/mol×K	289.20	NIST
Cp,liquid	214.20	J/mol×K	289.20	NIST
η	[0.0002348; 0.0099972]	Pa×s	[153.65; 359.12]
η	0.0099972	Pa×s	153.65	Joback Calculated Property
η	0.0030264	Pa×s	187.90	Joback Calculated Property
η	0.0013243	Pa×s	222.14	Joback Calculated Property
η	0.0007226	Pa×s	256.38	Joback Calculated Property
η	0.0004548	Pa×s	290.63	Joback Calculated Property
η	0.0003156	Pa×s	324.88	Joback Calculated Property
η	0.0002348	Pa×s	359.12	Joback Calculated Property
ΔvapH	[30.79; 35.10]	kJ/mol	[313.00; 365.00]
ΔvapH	34.20 ± 0.10	kJ/mol	313.00	NIST
ΔvapH	35.10	kJ/mol	327.50	NIST
ΔvapH	34.90	kJ/mol	329.50	NIST
ΔvapH	32.90 ± 0.10	kJ/mol	333.00	NIST
ΔvapH	31.70 ± 0.10	kJ/mol	353.00	NIST
ΔvapH	30.89	kJ/mol	365.00	NIST
ΔvapH	30.79	kJ/mol	365.00	KDB
n0	1.38609		298.15	KDB
ρl	687.00	kg/m3	293.00	KDB
γ	0.02	N/m	298.20	KDB
λ	[0.10; 0.12]	W/m×K	[256.62; 344.30]
λ	0.12	W/m×K	256.62	Thermal...
λ	0.12	W/m×K	257.00	Thermal...
λ	0.12	W/m×K	257.38	Thermal...
λ	0.12	W/m×K	269.72	Thermal...
λ	0.12	W/m×K	270.11	Thermal...
λ	0.12	W/m×K	270.44	Thermal...
λ	0.12	W/m×K	284.90	Thermal...
λ	0.11	W/m×K	285.32	Thermal...
λ	0.11	W/m×K	285.66	Thermal...
λ	0.11	W/m×K	296.55	Thermal...
λ	0.11	W/m×K	296.95	Thermal...
λ	0.11	W/m×K	297.35	Thermal...
λ	0.11	W/m×K	311.54	Thermal...
λ	0.11	W/m×K	311.97	Thermal...
λ	0.11	W/m×K	312.34	Thermal...
λ	0.10	W/m×K	321.52	Thermal...
λ	0.10	W/m×K	321.98	Thermal...
λ	0.10	W/m×K	322.34	Thermal...
λ	0.10	W/m×K	322.34	Thermal...
λ	0.10	W/m×K	332.24	Thermal...
λ	0.10	W/m×K	332.69	Thermal...
λ	0.10	W/m×K	333.09	Thermal...
λ	0.10	W/m×K	343.42	Thermal...
λ	0.10	W/m×K	343.89	Thermal...
λ	0.10	W/m×K	344.28	Thermal...
λ	0.10	W/m×K	344.30	Thermal...

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[264.32; 390.12]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.43045e+01
Coefficient B			-3.15633e+03
Coefficient C			-3.91420e+01
Temperature range, min.			264.32
Temperature range, max.			390.12
Pvap	1.33	kPa	264.32	Calculated Property
Pvap	3.02	kPa	278.30	Calculated Property
Pvap	6.27	kPa	292.28	Calculated Property
Pvap	12.04	kPa	306.25	Calculated Property
Pvap	21.66	kPa	320.23	Calculated Property
Pvap	36.87	kPa	334.21	Calculated Property
Pvap	59.82	kPa	348.19	Calculated Property
Pvap	93.06	kPa	362.16	Calculated Property
Pvap	139.57	kPa	376.14	Calculated Property
Pvap	202.67	kPa	390.12	Calculated Property
Pvap	[1.78e-06; 2795.09]	kPa	[153.75; 535.25]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			7.98000e+01
Coefficient B			-6.76864e+03
Coefficient C			-9.76975e+00
Coefficient D			7.54692e-06
Temperature range, min.			153.75
Temperature range, max.			535.25
Pvap	1.78e-06	kPa	153.75	Calculated Property
Pvap	2.50e-03	kPa	196.14	Calculated Property
Pvap	0.20	kPa	238.53	Calculated Property
Pvap	3.38	kPa	280.92	Calculated Property
Pvap	24.47	kPa	323.31	Calculated Property
Pvap	103.66	kPa	365.69	Calculated Property
Pvap	311.00	kPa	408.08	Calculated Property
Pvap	742.27	kPa	450.47	Calculated Property
Pvap	1518.05	kPa	492.86	Calculated Property
Pvap	2795.09	kPa	535.25	Calculated Property

Similar Compounds

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

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Thermal Conductivity and Thermal Diffusivity of Sixteen Isomers of Alkanes: CnH2n+2 (n = 6 to 8)
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.