Chemical Properties of Heptane, 2,6-dimethyl- (CAS 1072-05-5)

InChI

InChI=1S/C9H20/c1-8(2)6-5-7-9(3)4/h8-9H,5-7H2,1-4H3

InChI Key

KBPCCVWUMVGXGF-UHFFFAOYSA-N

Formula

C9H20

SMILES

CC(C)CCCC(C)C

Molecular Weight¹

128.26

CAS

1072-05-5

Other Names

• 2,6-Dimethylheptane

• 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).
• 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.
• 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	0.4000		KDB
AP	353.150	K	KDB
ΔfG°	20.02	kJ/mol	Joback Calculated Property
Δc,grossH	6114.00	kJ/mol	KDB
Δc,netH	5673.881	kJ/mol	KDB
ΔfH°gas	-239.65	kJ/mol	Joback Calculated Property
ΔfusH°	12.02	kJ/mol	Joback Calculated Property
ΔvapH°	43.30	kJ/mol	NIST
log10WS	-3.11		Crippen Calculated Property
logPoct/wat	3.469		Crippen Calculated Property
McVol	137.670	ml/mol	McGowan Calculated Property
Pc	2300.00	kPa	KDB
Inp	[822.00; 849.00]
Inp	828.00		NIST
Inp	827.00		NIST
Inp	826.40		NIST
Inp	827.00		NIST
Inp	830.30		NIST
Inp	830.20		NIST
Inp	827.50		NIST
Inp	827.70		NIST
Inp	827.70		NIST
Inp	826.80		NIST
Inp	823.00		NIST
Inp	823.00		NIST
Inp	823.00		NIST
Inp	824.00		NIST
Inp	824.00		NIST
Inp	827.20		NIST
Inp	828.00		NIST
Inp	827.00		NIST
Inp	828.00		NIST
Inp	827.00		NIST
Inp	827.00		NIST
Inp	827.00		NIST
Inp	828.00		NIST
Inp	828.11		NIST
Inp	827.00		NIST
Inp	822.00		NIST
Inp	Outlier 847.00		NIST
Inp	828.00		NIST
Inp	830.10		NIST
Inp	828.49		NIST
Inp	830.26		NIST
Inp	830.00		NIST
Inp	827.00		NIST
Inp	830.00		NIST
Inp	830.00		NIST
Inp	830.00		NIST
Inp	827.00		NIST
Inp	831.00		NIST
Inp	831.00		NIST
Inp	Outlier 849.00		NIST
Inp	831.00		NIST
Inp	828.00		NIST
Inp	826.00		NIST
Inp	827.00		NIST
Inp	828.00		NIST
Inp	830.00		NIST
Inp	824.00		NIST
Inp	827.00		NIST
Inp	831.00		NIST
Inp	826.00		NIST
Inp	830.10		NIST
Inp	828.11		NIST
Inp	827.00		NIST
I	834.00		NIST
Tboil	[405.15; 408.40]	K
Tboil	408.40	K	KDB
Tboil	408.40	K	NIST
Tboil	408.00 ± 6.00	K	NIST
Tboil	408.00 ± 6.00	K	NIST
Tboil	407.50 ± 1.50	K	NIST
Tboil	406.15 ± 1.00	K	NIST
Tboil	408.00 ± 0.30	K	NIST
Tboil	Outlier 405.15 ± 1.50	K	NIST
Tboil	408.35 ± 0.50	K	NIST
Tboil	407.00 ± 0.00	K	NIST
Tboil	408.40 ± 0.30	K	NIST
Tboil	406.85 ± 0.50	K	NIST
Tboil	408.36 ± 0.20	K	NIST
Tboil	408.36 ± 0.15	K	NIST
Tboil	408.35 ± 0.20	K	NIST
Tboil	408.36 ± 0.20	K	NIST
Tboil	406.85 ± 0.50	K	NIST
Tboil	406.00 ± 4.00	K	NIST
Tc	577.90	K	KDB
Tfus	[169.55; 170.11]	K
Tfus	170.00	K	KDB
Tfus	169.55 ± 0.50	K	NIST
Tfus	170.11 ± 0.10	K	NIST
Tfus	169.91 ± 0.30	K	NIST
Vc	0.535	m3/kmol	KDB
Zc	0.2560900		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[272.52; 353.86]	J/mol×K	[404.44; 574.89]
Cp,gas	272.52	J/mol×K	404.44	Joback Calculated Property
Cp,gas	287.44	J/mol×K	432.85	Joback Calculated Property
Cp,gas	301.80	J/mol×K	461.26	Joback Calculated Property
Cp,gas	315.61	J/mol×K	489.67	Joback Calculated Property
Cp,gas	328.88	J/mol×K	518.07	Joback Calculated Property
Cp,gas	341.62	J/mol×K	546.48	Joback Calculated Property
Cp,gas	353.86	J/mol×K	574.89	Joback Calculated Property
η	[0.0002255; 0.0224972]	Pa×s	[161.19; 404.44]
η	0.0224972	Pa×s	161.19	Joback Calculated Property
η	0.0048330	Pa×s	201.73	Joback Calculated Property
η	0.0017372	Pa×s	242.27	Joback Calculated Property
η	0.0008373	Pa×s	282.81	Joback Calculated Property
η	0.0004846	Pa×s	323.36	Joback Calculated Property
η	0.0003168	Pa×s	363.90	Joback Calculated Property
η	0.0002255	Pa×s	404.44	Joback Calculated Property
ΔvapH	35.52	kJ/mol	408.40	KDB
n0	1.39830		298.15	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[297.46; 436.02]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.43123e+01
Coefficient B			-3.48154e+03
Coefficient C			-4.92130e+01
Temperature range, min.			297.46
Temperature range, max.			436.02
Pvap	1.33	kPa	297.46	Calculated Property
Pvap	3.02	kPa	312.86	Calculated Property
Pvap	6.27	kPa	328.25	Calculated Property
Pvap	12.03	kPa	343.65	Calculated Property
Pvap	21.66	kPa	359.04	Calculated Property
Pvap	36.86	kPa	374.44	Calculated Property
Pvap	59.80	kPa	389.83	Calculated Property
Pvap	93.04	kPa	405.23	Calculated Property
Pvap	139.55	kPa	420.62	Calculated Property
Pvap	202.66	kPa	436.02	Calculated Property
Pvap	[5.36e-07; 2314.06]	kPa	[170.25; 579.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			8.87523e+01
Coefficient B			-8.08296e+03
Coefficient C			-1.08819e+01
Coefficient D			6.49670e-06
Temperature range, min.			170.25
Temperature range, max.			579.00
Pvap	5.36e-07	kPa	170.25	Calculated Property
Pvap	1.01e-03	kPa	215.67	Calculated Property
Pvap	0.10	kPa	261.08	Calculated Property
Pvap	1.99	kPa	306.50	Calculated Property
Pvap	16.17	kPa	351.92	Calculated Property
Pvap	74.36	kPa	397.33	Calculated Property
Pvap	236.48	kPa	442.75	Calculated Property
Pvap	587.79	kPa	488.17	Calculated Property
Pvap	1235.40	kPa	533.58	Calculated Property
Pvap	2314.06	kPa	579.00	Calculated Property

Similar Compounds

Find more compounds similar to Heptane, 2,6-dimethyl-.

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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