Chemical Properties of Cyclohexane, 1,2,3-trimethyl-, (1«alpha»,2«beta»,3«alpha»)- (CAS 1678-81-5)

InChI

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

InChI Key

DQTVJLHNWPRPPH-BRPSZJMVSA-N

Formula

C9H18

SMILES

C[C@H]1[C@H](C)CCC[C@@H]1C

Molecular Weight¹

126.24

CAS

1678-81-5

Other Names

• 1,2,3-Trimethylcyclohexane, (1«alpha»,2«beta»,3«alpha»)-
• 1,2,3-Trimethylcyclohexane, trans,trans
• 1,trans-2,cis-3-Trimethylcyclohexane
• Cyclohexane, 1,2,3-trimethyl-, stereoisomer
• Cyclohexane, 1,2,3-trimethyl-, trans
• c,t,c-1,2,3-Trimethylcyclohexane
• cis,trans,cis-1,2,3-Trimethylcyclohexane
• trans-1,2,3-Trimethylcyclohexane
• 1,2,3-Trimethylcyclohexane, cis, trans, cis

• 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	0.2499		Relay (1.0) Calculated Property
ΔfG°	33.93	kJ/mol	Joback Calculated Property
ΔfH°gas	-177.86	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.04	kJ/mol	Joback Calculated Property
ΔvapH°	42.97	kJ/mol	Relay (1.0) Calculated Property
IE	9.69	eV	Relay (1.0) Calculated Property
log10WS	-4.66		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	[853.00; 900.00]
Inp	867.00		NIST
Inp	853.00		NIST
Inp	853.60		NIST
Inp	888.00		NIST
Inp	877.00		NIST
Inp	881.00		NIST
Inp	883.00		NIST
Inp	890.00		NIST
Inp	877.00		NIST
Inp	854.00		NIST
Inp	867.00		NIST
Inp	Outlier 900.00		NIST
Inp	874.10		NIST
Inp	863.57		NIST
Inp	867.65		NIST
Inp	870.20		NIST
Inp	867.92		NIST
Inp	872.06		NIST
Inp	874.78		NIST
Inp	867.00		NIST
Tboil	418.76 ± 0.30	K	NIST
Tc	629.53	K	Relay (1.0) Calculated Property
Tfus	206.29 ± 0.20	K	NIST
Vc	0.494	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	[0.0017504; 0.0002410]	Pa×s	[206.29; 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.			206.29
Temperature range, max.			429.71
η	0.0017504	Pa×s	206.29	Calculated Property
η	0.0011621	Pa×s	231.11	Calculated Property
η	0.0008353	Pa×s	255.94	Calculated Property
η	0.0006365	Pa×s	280.76	Calculated Property
η	0.0005069	Pa×s	305.59	Calculated Property
η	0.0004178	Pa×s	330.41	Calculated Property
η	0.0003537	Pa×s	355.24	Calculated Property
η	0.0003061	Pa×s	380.06	Calculated Property
η	0.0002696	Pa×s	404.88	Calculated Property
η	0.0002410	Pa×s	429.71	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[296.67; 449.42]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.41372e+01
Coefficient B			-3.71653e+03
Coefficient C			-2.83230e+01
Temperature range, min.			296.67
Temperature range, max.			449.42
Pvap	1.33	kPa	296.67	Calculated Property
Pvap	3.04	kPa	313.64	Calculated Property
Pvap	6.31	kPa	330.61	Calculated Property
Pvap	12.14	kPa	347.59	Calculated Property
Pvap	21.84	kPa	364.56	Calculated Property
Pvap	37.15	kPa	381.53	Calculated Property
Pvap	60.19	kPa	398.50	Calculated Property
Pvap	93.46	kPa	415.48	Calculated Property
Pvap	139.87	kPa	432.45	Calculated Property
Pvap	202.63	kPa	449.42	Calculated Property

Similar Compounds

Find more compounds similar to Cyclohexane, 1,2,3-trimethyl-, (1«alpha»,2«beta»,3«alpha»)-.

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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