Chemical Properties of Heptane, 2,3,6-trimethyl- (CAS 4032-93-3)

InChI

InChI=1S/C10H22/c1-8(2)6-7-10(5)9(3)4/h8-10H,6-7H2,1-5H3

InChI Key

IHPXJGBVRWFEJB-UHFFFAOYSA-N

Formula

C10H22

SMILES

CC(C)CCC(C)C(C)C

Molecular Weight¹

142.28

CAS

4032-93-3

Other Names

• 2,3,6-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	0.3993		Relay (1.0) Calculated Property
ΔfG°	26.00	kJ/mol	Joback Calculated Property
ΔfH°gas	-266.12	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.09	kJ/mol	Joback Calculated Property
ΔvapH°	47.30	kJ/mol	NIST
IE	9.41	eV	Relay (1.0) Calculated Property
log10WS	-5.48		Relay (1.0) Calculated Property
logPoct/wat	3.715		Crippen Calculated Property
McVol	151.760	ml/mol	McGowan Calculated Property
Pc	2155.30	kPa	Joback Calculated Property
Inp	[919.00; 919.00]
Inp	919.00		NIST
Inp	919.00		NIST
Inp	919.00		NIST
Inp	919.00		NIST
Inp	919.00		NIST
Inp	919.00		NIST
Inp	919.00		NIST
Tboil	[410.64; 429.15]	K
Tboil	410.64 ± 0.40	K	NIST
Tboil	429.15 ± 0.30	K	NIST
Tboil	428.40 ± 0.50	K	NIST
Tc	603.34	K	Relay (1.0) Calculated Property
Tfus	186.99	K	Relay (1.0) Calculated Property
Vc	0.560	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[216.68; 536.85]	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			-1.12480e+01
Coefficient B			9.71600e-01
Coefficient C			-5.29800e-04
Coefficient D			1.06300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	216.68	J/mol×K	273.00	Calculated Property
Cp,gas	270.88	J/mol×K	353.78	Calculated Property
Cp,gas	319.64	J/mol×K	434.56	Calculated Property
Cp,gas	363.30	J/mol×K	515.33	Calculated Property
Cp,gas	402.19	J/mol×K	596.11	Calculated Property
Cp,gas	436.64	J/mol×K	676.89	Calculated Property
Cp,gas	467.00	J/mol×K	757.67	Calculated Property
Cp,gas	493.60	J/mol×K	838.44	Calculated Property
Cp,gas	516.77	J/mol×K	919.22	Calculated Property
Cp,gas	536.85	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0495825; 0.0002187]	Pa×s	[157.46; 420.37]	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			-1.16762e+01
Coefficient B			1.36550e+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.			157.46
Temperature range, max.			420.37
η	0.0495825	Pa×s	157.46	Calculated Property
η	0.0127633	Pa×s	186.67	Calculated Property
η	0.0047435	Pa×s	215.88	Calculated Property
η	0.0022320	Pa×s	245.10	Calculated Property
η	0.0012332	Pa×s	274.31	Calculated Property
η	0.0007638	Pa×s	303.52	Calculated Property
η	0.0005145	Pa×s	332.73	Calculated Property
η	0.0003695	Pa×s	361.94	Calculated Property
η	0.0002787	Pa×s	391.15	Calculated Property
η	0.0002187	Pa×s	420.37	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[314.78; 457.93]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.40983e+01
Coefficient B			-3.45788e+03
Coefficient C			-6.44020e+01
Temperature range, min.			314.78
Temperature range, max.			457.93
Pvap	1.33	kPa	314.78	Calculated Property
Pvap	3.04	kPa	330.69	Calculated Property
Pvap	6.32	kPa	346.59	Calculated Property
Pvap	12.16	kPa	362.50	Calculated Property
Pvap	21.89	kPa	378.40	Calculated Property
Pvap	37.22	kPa	394.31	Calculated Property
Pvap	60.28	kPa	410.21	Calculated Property
Pvap	93.56	kPa	426.12	Calculated Property
Pvap	139.95	kPa	442.02	Calculated Property
Pvap	202.63	kPa	457.93	Calculated Property
Pvap	[1.36; 2188.94]	kPa	[315.15; 604.10]	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			1.04042e+02
Coefficient B			-9.14485e+03
Coefficient C			-1.31204e+01
Coefficient D			7.69111e-06
Coefficient E			0.00000e+00
Temperature range, min.			315.15
Temperature range, max.			604.10
Pvap	1.36	kPa	315.15	Calculated Property
Pvap	6.55	kPa	347.26	Calculated Property
Pvap	22.82	kPa	379.36	Calculated Property
Pvap	62.67	kPa	411.47	Calculated Property
Pvap	144.30	kPa	443.57	Calculated Property
Pvap	291.06	kPa	475.68	Calculated Property
Pvap	531.10	kPa	507.78	Calculated Property
Pvap	898.04	kPa	539.89	Calculated Property
Pvap	1433.10	kPa	571.99	Calculated Property
Pvap	2188.94	kPa	604.10	Calculated Property

Similar Compounds

Find more compounds similar to Heptane, 2,3,6-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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