Chemical Properties of Heptane, 4,4-dimethyl- (CAS 1068-19-5)

InChI

InChI=1S/C9H20/c1-5-7-9(3,4)8-6-2/h5-8H2,1-4H3

InChI Key

WSOKFYJGNBQDPW-UHFFFAOYSA-N

Formula

C9H20

SMILES

CCCC(C)(C)CCC

Molecular Weight¹

128.26

CAS

1068-19-5

Other Names

• 4,4-Dimethylheptane

• ω : Acentric Factor.
• 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	0.3640		KDB
ΔfG°	27.74	kJ/mol	Joback Calculated Property
Δc,grossH	6116.59	kJ/mol	KDB
Δc,netH	5676.475	kJ/mol	KDB
ΔfH°gas	-237.84	kJ/mol	Joback Calculated Property
ΔfusH°	11.65	kJ/mol	Joback Calculated Property
ΔvapH°	42.20	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	2430.00	kPa	KDB
Inp	[815.00; 839.00]
Inp	829.00		NIST
Inp	825.00		NIST
Inp	826.40		NIST
Inp	826.50		NIST
Inp	826.40		NIST
Inp	829.30		NIST
Inp	829.50		NIST
Inp	828.60		NIST
Inp	828.80		NIST
Inp	826.00		NIST
Inp	826.00		NIST
Inp	826.00		NIST
Inp	827.00		NIST
Inp	827.00		NIST
Inp	827.60		NIST
Inp	829.00		NIST
Inp	827.00		NIST
Inp	825.00		NIST
Inp	828.00		NIST
Inp	830.00		NIST
Inp	823.00		NIST
Inp	825.00		NIST
Inp	Outlier 815.00		NIST
Inp	Outlier 839.00		NIST
Inp	823.78		NIST
Inp	823.80		NIST
Inp	823.00		NIST
Inp	832.00		NIST
Inp	826.00		NIST
Inp	829.00		NIST
Inp	829.00		NIST
Inp	829.00		NIST
Inp	Outlier 837.00		NIST
Inp	823.00		NIST
Inp	829.00		NIST
Inp	823.00		NIST
Inp	Outlier 815.00		NIST
Inp	832.00		NIST
Inp	826.00		NIST
Inp	823.78		NIST
Tboil	[407.50; 408.40]	K
Tboil	408.40	K	KDB
Tboil	408.40	K	NIST
Tboil	407.50 ± 0.50	K	NIST
Tboil	408.35 ± 0.50	K	NIST
Tc	585.40	K	KDB
Tfus	170.00	K	KDB
Vc	0.501	m3/kmol	KDB
Zc	0.2501240		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[273.99; 357.75]	J/mol×K	[402.09; 575.56]
Cp,gas	273.99	J/mol×K	402.09	Joback Calculated Property
Cp,gas	289.63	J/mol×K	431.00	Joback Calculated Property
Cp,gas	304.56	J/mol×K	459.91	Joback Calculated Property
Cp,gas	318.82	J/mol×K	488.82	Joback Calculated Property
Cp,gas	332.42	J/mol×K	517.74	Joback Calculated Property
Cp,gas	345.39	J/mol×K	546.65	Joback Calculated Property
Cp,gas	357.75	J/mol×K	575.56	Joback Calculated Property
η	[0.0002652; 0.0112198]	Pa×s	[193.61; 402.09]
η	0.0112198	Pa×s	193.61	Joback Calculated Property
η	0.0037384	Pa×s	228.36	Joback Calculated Property
η	0.0016651	Pa×s	263.10	Joback Calculated Property
η	0.0008957	Pa×s	297.85	Joback Calculated Property
η	0.0005485	Pa×s	332.60	Joback Calculated Property
η	0.0003685	Pa×s	367.34	Joback Calculated Property
η	0.0002652	Pa×s	402.09	Joback Calculated Property
ΔvapH	35.35	kJ/mol	408.40	KDB
n0	1.40530		298.15	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[297.64; 436.14]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.41660e+01
Coefficient B			-3.38767e+03
Coefficient C			-5.35430e+01
Temperature range, min.			297.64
Temperature range, max.			436.14
Pvap	1.33	kPa	297.64	Calculated Property
Pvap	3.04	kPa	313.03	Calculated Property
Pvap	6.31	kPa	328.42	Calculated Property
Pvap	12.12	kPa	343.81	Calculated Property
Pvap	21.81	kPa	359.20	Calculated Property
Pvap	37.11	kPa	374.58	Calculated Property
Pvap	60.13	kPa	389.97	Calculated Property
Pvap	93.41	kPa	405.36	Calculated Property
Pvap	139.84	kPa	420.75	Calculated Property
Pvap	202.67	kPa	436.14	Calculated Property
Pvap	[1.30; 2433.71]	kPa	[297.15; 585.40]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			9.30825e+01
Coefficient B			-8.12939e+03
Coefficient C			-1.16151e+01
Coefficient D			7.63511e-06
Temperature range, min.			297.15
Temperature range, max.			585.40
Pvap	1.30	kPa	297.15	Calculated Property
Pvap	6.59	kPa	329.18	Calculated Property
Pvap	23.71	kPa	361.21	Calculated Property
Pvap	66.46	kPa	393.23	Calculated Property
Pvap	155.12	kPa	425.26	Calculated Property
Pvap	315.93	kPa	457.29	Calculated Property
Pvap	580.74	kPa	489.32	Calculated Property
Pvap	987.99	kPa	521.34	Calculated Property
Pvap	1585.22	kPa	553.37	Calculated Property
Pvap	2433.71	kPa	585.40	Calculated Property

Similar Compounds

Find more compounds similar to Heptane, 4,4-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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