Chemical Properties of Heptane, 3,3,4-trimethyl- (CAS 20278-87-9)

InChI

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

InChI Key

WRBHKVWLEIYLDZ-UHFFFAOYSA-N

Formula

C10H22

SMILES

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

Molecular Weight¹

142.28

CAS

20278-87-9

Other Names

• 3,3,4-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	0.3559		Relay (1.0) Calculated Property
ΔfG°	33.72	kJ/mol	Joback Calculated Property
ΔfH°gas	-251.62	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	10.72	kJ/mol	Joback Calculated Property
ΔvapH°	46.97	kJ/mol	Relay (1.0) Calculated Property
IE	9.33	eV	Relay (1.0) Calculated Property
log10WS	-5.30		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	[936.30; 957.00]
Inp	937.00		NIST
Inp	936.60		NIST
Inp	936.30		NIST
Inp	937.00		NIST
Inp	Outlier 957.00		NIST
Inp	937.00		NIST
Inp	937.00		NIST
Tboil	430.71	K	Relay (1.0) Calculated Property
Tc	615.71	K	Relay (1.0) Calculated Property
Tfus	171.75	K	Relay (1.0) Calculated Property
Vc	0.534	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	[0.0206027; 0.0002471]	Pa×s	[189.88; 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.			189.88
Temperature range, max.			420.85
η	0.0206027	Pa×s	189.88	Calculated Property
η	0.0078915	Pa×s	215.54	Calculated Property
η	0.0037075	Pa×s	241.21	Calculated Property
η	0.0020142	Pa×s	266.87	Calculated Property
η	0.0012179	Pa×s	292.53	Calculated Property
η	0.0007987	Pa×s	318.20	Calculated Property
η	0.0005578	Pa×s	343.86	Calculated Property
η	0.0004095	Pa×s	369.53	Calculated Property
η	0.0003129	Pa×s	395.19	Calculated Property
η	0.0002471	Pa×s	420.85	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 2372.31]	kPa	[317.15; 622.10]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			9.36132e+01
Coefficient B			-8.66251e+03
Coefficient C			-1.15778e+01
Coefficient D			6.62643e-06
Coefficient E			0.00000e+00
Temperature range, min.			317.15
Temperature range, max.			622.10
Pvap	1.33	kPa	317.15	Calculated Property
Pvap	6.66	kPa	351.03	Calculated Property
Pvap	23.73	kPa	384.92	Calculated Property
Pvap	66.11	kPa	418.80	Calculated Property
Pvap	153.61	kPa	452.68	Calculated Property
Pvap	311.75	kPa	486.57	Calculated Property
Pvap	571.32	kPa	520.45	Calculated Property
Pvap	969.13	kPa	554.33	Calculated Property
Pvap	1550.27	kPa	588.22	Calculated Property
Pvap	2372.31	kPa	622.10	Calculated Property

Similar Compounds

Find more compounds similar to Heptane, 3,3,4-trimethyl-.

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook

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