Chemical Properties of Heptane, 2,3,3-trimethyl- (CAS 52896-93-2)

InChI

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

InChI Key

QACXEXNKLFWKLK-UHFFFAOYSA-N

Formula

C10H22

SMILES

CCCCC(C)(C)C(C)C

Molecular Weight¹

142.29

CAS

52896-93-2

Other Names

• 2,3,3-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).
• 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	0.3652		Relay (1.0) Calculated Property
ΔfG°	33.72	kJ/mol	Joback Calculated Property
ΔfH°gas	-253.53	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	10.72	kJ/mol	Joback Calculated Property
ΔvapH°	46.90	kJ/mol	NIST
log10WS	-5.44		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	[931.70; 932.00]
Inp	932.00		NIST
Inp	931.70		NIST
Inp	932.00		NIST
Tboil	433.20 ± 0.50	K	NIST
Tc	608.44	K	Relay (1.0) Calculated Property
Tfus	174.23	K	Relay (1.0) Calculated Property
Vc	0.542	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Ionization energy for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

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
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
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; 202.66]	kPa	[316.40; 462.80]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.40851e+01
Coefficient B			-3.52747e+03
Coefficient C			-6.07420e+01
Temperature range, min.			316.40
Temperature range, max.			462.80
Pvap	1.33	kPa	316.40	Calculated Property
Pvap	3.04	kPa	332.67	Calculated Property
Pvap	6.33	kPa	348.93	Calculated Property
Pvap	12.17	kPa	365.20	Calculated Property
Pvap	21.90	kPa	381.47	Calculated Property
Pvap	37.24	kPa	397.73	Calculated Property
Pvap	60.31	kPa	414.00	Calculated Property
Pvap	93.61	kPa	430.27	Calculated Property
Pvap	139.99	kPa	446.53	Calculated Property
Pvap	202.66	kPa	462.80	Calculated Property
Pvap	[1.31; 2321.85]	kPa	[316.15; 617.50]	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			9.59724e+01
Coefficient B			-8.76860e+03
Coefficient C			-1.19258e+01
Coefficient D			6.84271e-06
Coefficient E			0.00000e+00
Temperature range, min.			316.15
Temperature range, max.			617.50
Pvap	1.31	kPa	316.15	Calculated Property
Pvap	6.56	kPa	349.63	Calculated Property
Pvap	23.35	kPa	383.12	Calculated Property
Pvap	64.98	kPa	416.60	Calculated Property
Pvap	150.90	kPa	450.08	Calculated Property
Pvap	306.05	kPa	483.57	Calculated Property
Pvap	560.51	kPa	517.05	Calculated Property
Pvap	950.10	kPa	550.53	Calculated Property
Pvap	1518.61	kPa	584.02	Calculated Property
Pvap	2321.85	kPa	617.50	Calculated Property

Similar Compounds

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

Sources

• KDB Vapor Pressure Data
• 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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