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).
• 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.
• 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	-253.35	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.02	kJ/mol	Joback Calculated Property
ΔvapH°	43.30	kJ/mol	NIST
IE	9.47	eV	Relay (1.0) Calculated Property
log10WS	-5.41		Relay (1.0) 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	827.00		NIST
Inp	830.10		NIST
Inp	828.11		NIST
Inp	Outlier 847.00		NIST
Inp	831.00		NIST
Inp	826.00		NIST
I	[834.00; 834.00]
I	834.00		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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[195.78; 484.72]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-8.65700e+00
Coefficient B			8.70680e-01
Coefficient C			-4.72200e-04
Coefficient D			9.49000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	195.78	J/mol×K	273.00	Calculated Property
Cp,gas	244.47	J/mol×K	353.78	Calculated Property
Cp,gas	288.32	J/mol×K	434.56	Calculated Property
Cp,gas	327.62	J/mol×K	515.33	Calculated Property
Cp,gas	362.67	J/mol×K	596.11	Calculated Property
Cp,gas	393.78	J/mol×K	676.89	Calculated Property
Cp,gas	421.23	J/mol×K	757.67	Calculated Property
Cp,gas	445.34	J/mol×K	838.44	Calculated Property
Cp,gas	466.41	J/mol×K	919.22	Calculated Property
Cp,gas	484.72	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0152016; 0.0002254]	Pa×s	[169.89; 404.53]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.14469e+01
Coefficient B			1.23352e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			169.89
Temperature range, max.			404.53
η	0.0152016	Pa×s	169.89	Calculated Property
η	0.0057861	Pa×s	195.96	Calculated Property
η	0.0027631	Pa×s	222.03	Calculated Property
η	0.0015412	Pa×s	248.11	Calculated Property
η	0.0009606	Pa×s	274.18	Calculated Property
η	0.0006500	Pa×s	300.25	Calculated Property
η	0.0004681	Pa×s	326.32	Calculated Property
η	0.0003539	Pa×s	352.39	Calculated Property
η	0.0002781	Pa×s	378.46	Calculated Property
η	0.0002254	Pa×s	404.53	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[297.46; 436.02]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
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 Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			8.87523e+01
Coefficient B			-8.08296e+03
Coefficient C			-1.08819e+01
Coefficient D			6.49670e-06
Coefficient E			0.00000e+00
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
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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