Chemical Properties of Hexane, 2,3,3-trimethyl- (CAS 16747-28-7)

InChI

InChI=1S/C9H20/c1-6-7-9(4,5)8(2)3/h8H,6-7H2,1-5H3

InChI Key

DJYSEQMMCZAKGT-UHFFFAOYSA-N

Formula

C9H20

SMILES

CCCC(C)(C)C(C)C

Molecular Weight¹

128.26

CAS

16747-28-7

Other Names

• 2,3,3-Trimethylheptane
• 2,3,3-Trimethylhexane

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	-6118.81 ± 0.84	kJ/mol	NIST
ΔfG°	25.30	kJ/mol	Joback Calculated Property
ΔfH°gas	-243.12	kJ/mol	Joback Calculated Property
ΔfH°liquid	-281.10 ± 1.00	kJ/mol	NIST
ΔfusH°	8.13	kJ/mol	Joback Calculated Property
ΔvapH°	42.10	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	2367.97	kPa	Joback Calculated Property
Inp	[834.00; 845.00]
Inp	842.00		NIST
Inp	835.00		NIST
Inp	839.10		NIST
Inp	843.60		NIST
Inp	838.90		NIST
Inp	839.00		NIST
Inp	841.70		NIST
Inp	840.70		NIST
Inp	835.00		NIST
Inp	835.00		NIST
Inp	836.00		NIST
Inp	836.00		NIST
Inp	837.00		NIST
Inp	842.00		NIST
Inp	840.00		NIST
Inp	836.00		NIST
Inp	840.00		NIST
Inp	844.00		NIST
Inp	834.00		NIST
Inp	845.00		NIST
Inp	840.00		NIST
Inp	839.70		NIST
Inp	836.00		NIST
Inp	834.00		NIST
Inp	840.00		NIST
Inp	840.00		NIST
Inp	841.00		NIST
Inp	840.00		NIST
Inp	842.00		NIST
Inp	842.00		NIST
Inp	840.00		NIST
Inp	842.00		NIST
Inp	839.00		NIST
Inp	836.00		NIST
Inp	840.00		NIST
Tboil	[409.45; 410.90]	K
Tboil	410.90	K	NIST
Tboil	409.45 ± 0.50	K	NIST
Tboil	409.95 ± 0.40	K	NIST
Tboil	410.75 ± 1.00	K	NIST
Tc	579.13	K	Joback Calculated Property
Tfus	156.35 ± 0.05	K	NIST
Vc	0.522	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[273.89; 359.82]	J/mol×K	[401.65; 579.13]
Cp,gas	273.89	J/mol×K	401.65	Joback Calculated Property
Cp,gas	289.98	J/mol×K	431.23	Joback Calculated Property
Cp,gas	305.33	J/mol×K	460.81	Joback Calculated Property
Cp,gas	319.96	J/mol×K	490.39	Joback Calculated Property
Cp,gas	333.90	J/mol×K	519.97	Joback Calculated Property
Cp,gas	347.18	J/mol×K	549.55	Joback Calculated Property
Cp,gas	359.82	J/mol×K	579.13	Joback Calculated Property
η	[0.0002558; 0.0222427]	Pa×s	[178.61; 401.65]
η	0.0222427	Pa×s	178.61	Joback Calculated Property
η	0.0055664	Pa×s	215.78	Joback Calculated Property
η	0.0020930	Pa×s	252.96	Joback Calculated Property
η	0.0010112	Pa×s	290.13	Joback Calculated Property
η	0.0005763	Pa×s	327.30	Joback Calculated Property
η	0.0003684	Pa×s	364.48	Joback Calculated Property
η	0.0002558	Pa×s	401.65	Joback Calculated Property
ΔvapH	[39.40; 44.20]	kJ/mol	[270.50; 355.00]
ΔvapH	44.20	kJ/mol	270.50	NIST
ΔvapH	39.40	kJ/mol	355.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[298.85; 439.08]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.40436e+01
Coefficient B			-3.35266e+03
Coefficient C			-5.51290e+01
Temperature range, min.			298.85
Temperature range, max.			439.08
Pvap	1.33	kPa	298.85	Calculated Property
Pvap	3.05	kPa	314.43	Calculated Property
Pvap	6.34	kPa	330.01	Calculated Property
Pvap	12.20	kPa	345.59	Calculated Property
Pvap	21.95	kPa	361.17	Calculated Property
Pvap	37.32	kPa	376.76	Calculated Property
Pvap	60.41	kPa	392.34	Calculated Property
Pvap	93.72	kPa	407.92	Calculated Property
Pvap	140.08	kPa	423.50	Calculated Property
Pvap	202.67	kPa	439.08	Calculated Property
Pvap	[0.02; 2595.04]	kPa	[238.15; 596.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			8.11918e+01
Coefficient B			-7.47165e+03
Coefficient C			-9.89411e+00
Coefficient D			6.84567e-06
Temperature range, min.			238.15
Temperature range, max.			596.00
Pvap	0.02	kPa	238.15	Calculated Property
Pvap	0.43	kPa	277.91	Calculated Property
Pvap	3.91	kPa	317.67	Calculated Property
Pvap	20.00	kPa	357.43	Calculated Property
Pvap	70.11	kPa	397.19	Calculated Property
Pvap	189.60	kPa	436.96	Calculated Property
Pvap	427.57	kPa	476.72	Calculated Property
Pvap	847.63	kPa	516.48	Calculated Property
Pvap	1532.60	kPa	556.24	Calculated Property
Pvap	2595.04	kPa	596.00	Calculated Property

Similar Compounds

Find more compounds similar to Hexane, 2,3,3-trimethyl-.

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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