Chemical Properties of Heptane, 3,3-dimethyl- (CAS 4032-86-4)

InChI

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

InChI Key

BVAKDOXCVSMKHE-UHFFFAOYSA-N

Formula

C9H20

SMILES

CCCCC(C)(C)CC

Molecular Weight¹

128.26

CAS

4032-86-4

Other Names

• 3,3-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).
• NFPA Fire : NFPA Fire Rating.
• 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	0.3790		KDB
AP	347.150	K	KDB
ΔfG°	27.74	kJ/mol	Joback Calculated Property
Δc,grossH	6116.21	kJ/mol	KDB
Δc,netH	5676.098	kJ/mol	KDB
ΔfH°gas	-237.84	kJ/mol	Joback Calculated Property
ΔfusH°	11.65	kJ/mol	Joback Calculated Property
ΔvapH°	42.60	kJ/mol	NIST
log10WS	-3.35		Crippen Calculated Property
logPoct/wat	3.613		Crippen Calculated Property
McVol	137.670	ml/mol	McGowan Calculated Property
NFPA Fire	3		KDB
Pc	2430.00	kPa	KDB
Inp	[832.00; 844.60]
Inp	838.00		NIST
Inp	834.00		NIST
Inp	836.00		NIST
Inp	837.00		NIST
Inp	839.00		NIST
Inp	839.10		NIST
Inp	839.10		NIST
Inp	837.00		NIST
Inp	837.30		NIST
Inp	839.00		NIST
Inp	836.50		NIST
Inp	836.00		NIST
Inp	838.00		NIST
Inp	Outlier 832.00		NIST
Inp	833.00		NIST
Inp	834.00		NIST
Inp	835.00		NIST
Inp	836.00		NIST
Inp	837.00		NIST
Inp	839.00		NIST
Inp	834.00		NIST
Inp	836.00		NIST
Inp	838.00		NIST
Inp	835.00		NIST
Inp	836.00		NIST
Inp	Outlier 844.60		NIST
Inp	839.70		NIST
Inp	834.60		NIST
Inp	836.13		NIST
Inp	836.23		NIST
Inp	835.00		NIST
Inp	835.60		NIST
Inp	835.00		NIST
Inp	840.00		NIST
Inp	839.00		NIST
Inp	841.00		NIST
Inp	Outlier 844.00		NIST
Inp	839.00		NIST
Inp	834.00		NIST
Inp	Outlier 843.00		NIST
Inp	836.00		NIST
Inp	837.00		NIST
Inp	838.00		NIST
Inp	840.00		NIST
Inp	842.00		NIST
Inp	836.00		NIST
Inp	835.00		NIST
Inp	840.00		NIST
Inp	836.00		NIST
Inp	839.70		NIST
Inp	835.60		NIST
Inp	839.00		NIST
Inp	838.00		NIST
Inp	839.10		NIST
Inp	836.50		NIST
Inp	834.00		NIST
Tboil	410.20	K	KDB
Tc	588.40	K	KDB
Tfus	170.00	K	KDB
Vc	0.506	m3/kmol	KDB
Zc	0.2513320		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	35.31	kJ/mol	410.20	KDB
n0	1.40630		298.15	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.62]	kPa	[305.86; 435.87]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.49951e+01
Coefficient B			-3.68576e+03
Coefficient C			-5.52550e+01
Temperature range, min.			305.86
Temperature range, max.			435.87
Pvap	1.33	kPa	305.86	Calculated Property
Pvap	2.97	kPa	320.31	Calculated Property
Pvap	6.10	kPa	334.75	Calculated Property
Pvap	11.66	kPa	349.20	Calculated Property
Pvap	20.97	kPa	363.64	Calculated Property
Pvap	35.81	kPa	378.09	Calculated Property
Pvap	58.39	kPa	392.53	Calculated Property
Pvap	91.46	kPa	406.98	Calculated Property
Pvap	138.29	kPa	421.42	Calculated Property
Pvap	202.62	kPa	435.87	Calculated Property
Pvap	[3.82; 309.17]	kPa	[319.00; 458.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			8.96890e+01
Coefficient B			-8.03316e+03
Coefficient C			-1.10809e+01
Coefficient D			7.03669e-06
Temperature range, min.			319.00
Temperature range, max.			458.00
Pvap	3.82	kPa	319.00	Calculated Property
Pvap	7.76	kPa	334.44	Calculated Property
Pvap	14.63	kPa	349.89	Calculated Property
Pvap	25.87	kPa	365.33	Calculated Property
Pvap	43.26	kPa	380.78	Calculated Property
Pvap	68.95	kPa	396.22	Calculated Property
Pvap	105.43	kPa	411.67	Calculated Property
Pvap	155.52	kPa	427.11	Calculated Property
Pvap	222.30	kPa	442.56	Calculated Property
Pvap	309.17	kPa	458.00	Calculated Property

Similar Compounds

Find more compounds similar to Heptane, 3,3-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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