Chemical Properties of Heptane, 2,2,6-trimethyl- (CAS 1190-83-6)

InChI

InChI=1S/C10H22/c1-9(2)7-6-8-10(3,4)5/h9H,6-8H2,1-5H3

InChI Key

FHJCGIUZJXWNET-UHFFFAOYSA-N

Formula

C10H22

SMILES

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

Molecular Weight¹

142.28

CAS

1190-83-6

Other Names

• 2,2,6-Trimethylheptane

• 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_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).
• 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).
• 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
ω	0.3930		Relay (1.0) Calculated Property
ΔfG°	33.72	kJ/mol	Joback Calculated Property
ΔfH°gas	-274.61	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	10.72	kJ/mol	Joback Calculated Property
ΔvapH°	46.40	kJ/mol	NIST
IE	9.39	eV	Relay (1.0) Calculated Property
log10WS	-5.72		Relay (1.0) Calculated Property
logPoct/wat	3.859		Crippen Calculated Property
McVol	151.760	ml/mol	McGowan Calculated Property
Pc	2161.32	kPa	Joback Calculated Property
Inp	[872.00; 873.00]
Inp	873.00		NIST
Inp	873.00		NIST
Inp	873.00		NIST
Inp	872.00		NIST
Inp	872.00		NIST
Inp	873.00		NIST
Inp	873.00		NIST
Inp	872.00		NIST
Inp	873.00		NIST
Tboil	[421.15; 422.08]	K
Tboil	421.15 ± 3.00	K	NIST
Tboil	421.65 ± 3.00	K	NIST
Tboil	421.15 ± 3.00	K	NIST
Tboil	421.35 ± 1.50	K	NIST
Tboil	422.08 ± 0.40	K	NIST
Tc	593.10	K	Relay (1.0) Calculated Property
Tfus	168.15 ± 1.00	K	NIST
Vc	0.568	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[215.85; 537.24]	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			-3.23570e+01
Coefficient B			1.08560e+00
Coefficient C			-6.95200e-04
Coefficient D			1.79200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	215.85	J/mol×K	273.00	Calculated Property
Cp,gas	272.63	J/mol×K	353.78	Calculated Property
Cp,gas	322.82	J/mol×K	434.56	Calculated Property
Cp,gas	366.99	J/mol×K	515.33	Calculated Property
Cp,gas	405.70	J/mol×K	596.11	Calculated Property
Cp,gas	439.52	J/mol×K	676.89	Calculated Property
Cp,gas	469.02	J/mol×K	757.67	Calculated Property
Cp,gas	494.76	J/mol×K	838.44	Calculated Property
Cp,gas	517.32	J/mol×K	919.22	Calculated Property
Cp,gas	537.24	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0583811; 0.0002471]	Pa×s	[168.15; 420.85]	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			-1.19422e+01
Coefficient B			1.53040e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			168.15
Temperature range, max.			420.85
η	0.0583811	Pa×s	168.15	Calculated Property
η	0.0158740	Pa×s	196.23	Calculated Property
η	0.0059800	Pa×s	224.31	Calculated Property
η	0.0027993	Pa×s	252.38	Calculated Property
η	0.0015255	Pa×s	280.46	Calculated Property
η	0.0009284	Pa×s	308.54	Calculated Property
η	0.0006138	Pa×s	336.62	Calculated Property
η	0.0004326	Pa×s	364.70	Calculated Property
η	0.0003205	Pa×s	392.77	Calculated Property
η	0.0002471	Pa×s	420.85	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[310.20; 450.44]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.39245e+01
Coefficient B			-3.27889e+03
Coefficient C			-6.97560e+01
Temperature range, min.			310.20
Temperature range, max.			450.44
Pvap	1.33	kPa	310.20	Calculated Property
Pvap	3.06	kPa	325.78	Calculated Property
Pvap	6.38	kPa	341.36	Calculated Property
Pvap	12.27	kPa	356.95	Calculated Property
Pvap	22.09	kPa	372.53	Calculated Property
Pvap	37.53	kPa	388.11	Calculated Property
Pvap	60.68	kPa	403.69	Calculated Property
Pvap	94.01	kPa	419.28	Calculated Property
Pvap	140.30	kPa	434.86	Calculated Property
Pvap	202.63	kPa	450.44	Calculated Property

Similar Compounds

Find more compounds similar to Heptane, 2,2,6-trimethyl-.

Sources

• 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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