Chemical Properties of Heptane, 2,5-dimethyl- (CAS 2216-30-0)

InChI

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

InChI Key

HQZHQNKZOYIKQC-UHFFFAOYSA-N

Formula

C9H20

SMILES

CCC(C)CCC(C)C

Molecular Weight¹

128.26

CAS

2216-30-0

Other Names

• 2,5-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.
• 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	0.3930		KDB
AP	351.150	K	KDB
ΔfG°	20.02	kJ/mol	Joback Calculated Property
Δc,grossH	6116.13	kJ/mol	KDB
Δc,netH	5676.015	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	2350.00	kPa	KDB
Inp	[827.00; 847.00]
Inp	836.30		NIST
Inp	834.00		NIST
Inp	837.00		NIST
Inp	840.00		NIST
Inp	831.80		NIST
Inp	832.40		NIST
Inp	836.90		NIST
Inp	836.90		NIST
Inp	833.60		NIST
Inp	834.00		NIST
Inp	833.70		NIST
Inp	832.90		NIST
Inp	832.90		NIST
Inp	832.80		NIST
Inp	Outlier 827.00		NIST
Inp	828.00		NIST
Inp	828.00		NIST
Inp	829.00		NIST
Inp	830.00		NIST
Inp	832.90		NIST
Inp	834.00		NIST
Inp	833.00		NIST
Inp	833.00		NIST
Inp	834.00		NIST
Inp	832.00		NIST
Inp	833.00		NIST
Inp	834.00		NIST
Inp	833.00		NIST
Inp	Outlier 843.30		NIST
Inp	833.00		NIST
Inp	837.80		NIST
Inp	835.50		NIST
Inp	827.40		NIST
Inp	833.30		NIST
Inp	834.63		NIST
Inp	834.81		NIST
Inp	831.00		NIST
Inp	837.00		NIST
Inp	833.00		NIST
Inp	836.00		NIST
Inp	833.00		NIST
Inp	836.00		NIST
Inp	837.00		NIST
Inp	833.00		NIST
Inp	Outlier 847.00		NIST
Inp	840.00		NIST
Inp	838.00		NIST
Inp	839.00		NIST
Inp	833.00		NIST
Inp	834.00		NIST
Inp	836.00		NIST
Inp	841.00		NIST
Inp	836.00		NIST
Inp	837.00		NIST
Inp	833.00		NIST
Inp	839.00		NIST
Inp	830.00		NIST
Inp	833.00		NIST
Inp	Outlier 843.30		NIST
Inp	836.30		NIST
Inp	832.40		NIST
Inp	833.70		NIST
Inp	828.00		NIST
Inp	834.00		NIST
Inp	833.00		NIST
Inp	839.00		NIST
Inp	836.00		NIST
Tboil	[406.15; 409.35]	K
Tboil	409.20	K	KDB
Tboil	407.00 ± 4.00	K	NIST
Tboil	407.65 ± 1.50	K	NIST
Tboil	407.15 ± 1.00	K	NIST
Tboil	406.15 ± 1.00	K	NIST
Tboil	409.35 ± 1.00	K	NIST
Tboil	409.10 ± 0.30	K	NIST
Tboil	409.05 ± 0.70	K	NIST
Tboil	408.90 ± 0.40	K	NIST
Tboil	408.90 ± 0.30	K	NIST
Tc	581.10	K	KDB
Tfus	160.00	K	KDB
Vc	0.522	m3/kmol	KDB
Zc	0.2538930		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	35.61	kJ/mol	409.20	KDB
n0	1.40150		298.15	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[299.73; 436.59]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.41840e+01
Coefficient B			-3.35891e+03
Coefficient C			-5.80160e+01
Temperature range, min.			299.73
Temperature range, max.			436.59
Pvap	1.33	kPa	299.73	Calculated Property
Pvap	3.04	kPa	314.94	Calculated Property
Pvap	6.30	kPa	330.14	Calculated Property
Pvap	12.11	kPa	345.35	Calculated Property
Pvap	21.79	kPa	360.56	Calculated Property
Pvap	37.08	kPa	375.76	Calculated Property
Pvap	60.08	kPa	390.97	Calculated Property
Pvap	93.35	kPa	406.18	Calculated Property
Pvap	139.79	kPa	421.38	Calculated Property
Pvap	202.64	kPa	436.59	Calculated Property
Pvap	[1.37; 2352.22]	kPa	[300.15; 581.10]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			9.92161e+01
Coefficient B			-8.50891e+03
Coefficient C			-1.24963e+01
Coefficient D			8.07890e-06
Temperature range, min.			300.15
Temperature range, max.			581.10
Pvap	1.37	kPa	300.15	Calculated Property
Pvap	6.73	kPa	331.37	Calculated Property
Pvap	23.73	kPa	362.58	Calculated Property
Pvap	65.73	kPa	393.80	Calculated Property
Pvap	152.29	kPa	425.02	Calculated Property
Pvap	308.64	kPa	456.23	Calculated Property
Pvap	565.38	kPa	487.45	Calculated Property
Pvap	959.26	kPa	518.67	Calculated Property
Pvap	1535.52	kPa	549.88	Calculated Property
Pvap	2352.22	kPa	581.10	Calculated Property

Similar Compounds

Find more compounds similar to Heptane, 2,5-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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