Chemical Properties of Cyclohexane, 1,2,4-trimethyl-, (1«alpha»,2«alpha»,4«beta»)- (CAS 7667-58-5)

InChI

InChI=1S/C9H18/c1-7-4-5-8(2)9(3)6-7/h7-9H,4-6H2,1-3H3/t7-,8-,9+/m0/s1

InChI Key

VCJPCEVERINRSG-XHNCKOQMSA-N

Formula

C9H18

SMILES

CC1CCC(C)C(C)C1

Molecular Weight¹

126.24

CAS

7667-58-5

Other Names

• 1,cis-2,trans-4-trimethylcyclohexane
• cis,trans-1,2,4-trimethylcyclohexane

• 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	0.2804		Relay (1.0) Calculated Property
ΔfG°	33.93	kJ/mol	Joback Calculated Property
ΔfH°gas	-182.62	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.04	kJ/mol	Joback Calculated Property
ΔvapH°	45.93	kJ/mol	Relay (1.0) Calculated Property
IE	9.28	eV	Relay (1.0) Calculated Property
log10WS	-5.02		Relay (1.0) Calculated Property
logPoct/wat	3.079		Crippen Calculated Property
McVol	126.810	ml/mol	McGowan Calculated Property
Pc	2648.83	kPa	Joback Calculated Property
Inp	[854.00; 894.00]
Inp	883.30		NIST
Inp	889.30		NIST
Inp	893.10		NIST
Inp	857.00		NIST
Inp	880.00		NIST
Inp	861.00		NIST
Inp	884.00		NIST
Inp	863.00		NIST
Inp	886.00		NIST
Inp	866.00		NIST
Inp	890.00		NIST
Inp	870.00		NIST
Inp	894.00		NIST
Inp	880.00		NIST
Inp	875.60		NIST
Inp	879.40		NIST
Inp	854.00		NIST
Inp	875.60		NIST
Inp	883.30		NIST
Inp	861.00		NIST
Inp	890.00		NIST
Inp	854.00		NIST
Tboil	415.00 ± 3.00	K	NIST
Tc	614.23	K	Relay (1.0) Calculated Property
Tfus	175.77	K	Relay (1.0) Calculated Property
Vc	0.460	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[162.82; 482.04]	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			-5.90200e+01
Coefficient B			9.27960e-01
Coefficient C			-4.36000e-04
Coefficient D			4.91000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	162.82	J/mol×K	273.00	Calculated Property
Cp,gas	216.88	J/mol×K	353.78	Calculated Property
Cp,gas	265.93	J/mol×K	434.56	Calculated Property
Cp,gas	310.12	J/mol×K	515.33	Calculated Property
Cp,gas	349.62	J/mol×K	596.11	Calculated Property
Cp,gas	384.57	J/mol×K	676.89	Calculated Property
Cp,gas	415.13	J/mol×K	757.67	Calculated Property
Cp,gas	441.46	J/mol×K	838.44	Calculated Property
Cp,gas	463.71	J/mol×K	919.22	Calculated Property
Cp,gas	482.04	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0024227; 0.0002410]	Pa×s	[190.09; 429.71]	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			-1.01618e+01
Coefficient B			7.86770e+02
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.			190.09
Temperature range, max.			429.71
η	0.0024227	Pa×s	190.09	Calculated Property
η	0.0014570	Pa×s	216.71	Calculated Property
η	0.0009794	Pa×s	243.34	Calculated Property
η	0.0007120	Pa×s	269.96	Calculated Property
η	0.0005481	Pa×s	296.59	Calculated Property
η	0.0004405	Pa×s	323.21	Calculated Property
η	0.0003660	Pa×s	349.84	Calculated Property
η	0.0003122	Pa×s	376.46	Calculated Property
η	0.0002719	Pa×s	403.08	Calculated Property
η	0.0002410	Pa×s	429.71	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[298.22; 443.48]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.49059e+01
Coefficient B			-4.05540e+03
Coefficient C			-2.07950e+01
Temperature range, min.			298.22
Temperature range, max.			443.48
Pvap	1.33	kPa	298.22	Calculated Property
Pvap	2.98	kPa	314.36	Calculated Property
Pvap	6.12	kPa	330.50	Calculated Property
Pvap	11.71	kPa	346.64	Calculated Property
Pvap	21.06	kPa	362.78	Calculated Property
Pvap	35.94	kPa	378.92	Calculated Property
Pvap	58.57	kPa	395.06	Calculated Property
Pvap	91.67	kPa	411.20	Calculated Property
Pvap	138.46	kPa	427.34	Calculated Property
Pvap	202.66	kPa	443.48	Calculated Property

Similar Compounds

Find more compounds similar to Cyclohexane, 1,2,4-trimethyl-, (1«alpha»,2«alpha»,4«beta»)-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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