Chemical Properties of Cyclohexane, 1,2,3-trimethyl-, (1«alpha»,2«alpha»,3«beta»)- (CAS 7667-55-2)

InChI

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

InChI Key

DQTVJLHNWPRPPH-YUMQZZPRSA-N

Formula

C9H18

SMILES

CC1CCCC(C)C1C

Molecular Weight¹

126.24

CAS

7667-55-2

Other Names

• 1,cis-2,trans-3-Trimethylcyclohexane
• Cyclohexane, 1,2,3-trimethyl-, cis,trans-
• Cyclohexane, 1,2,3-trimethyl-, cis-1,2,trans-1,3-
• cis,trans-1,2,3-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	0.2737		Relay (1.0) Calculated Property
ΔfG°	33.93	kJ/mol	Joback Calculated Property
ΔfH°gas	-194.27	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.04	kJ/mol	Joback Calculated Property
ΔvapH°	42.00	kJ/mol	Relay (1.0) Calculated Property
IE	9.30	eV	Relay (1.0) Calculated Property
log10WS	-4.82		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	[878.35; 935.00]
Inp	878.70		NIST
Inp	885.10		NIST
Inp	930.00		NIST
Inp	935.00		NIST
Inp	878.35		NIST
Inp	897.70		NIST
Inp	897.70		NIST
Inp	878.35		NIST
Inp	930.00		NIST
Tboil	[424.28; 424.40]	K
Tboil	424.40	K	NIST
Tboil	424.28 ± 0.20	K	NIST
Tboil	424.40 ± 0.40	K	NIST
Tc	619.04	K	Relay (1.0) Calculated Property
Tfus	187.42 ± 0.20	K	NIST
Vc	0.445	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	[0.0025699; 0.0002410]	Pa×s	[187.42; 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.			187.42
Temperature range, max.			429.71
η	0.0025699	Pa×s	187.42	Calculated Property
η	0.0015168	Pa×s	214.34	Calculated Property
η	0.0010071	Pa×s	241.26	Calculated Property
η	0.0007259	Pa×s	268.18	Calculated Property
η	0.0005555	Pa×s	295.10	Calculated Property
η	0.0004445	Pa×s	322.02	Calculated Property
η	0.0003681	Pa×s	348.95	Calculated Property
η	0.0003132	Pa×s	375.87	Calculated Property
η	0.0002723	Pa×s	402.79	Calculated Property
η	0.0002410	Pa×s	429.71	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[300.31; 455.27]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.43748e+01
Coefficient B			-3.93828e+03
Coefficient C			-2.07410e+01
Temperature range, min.			300.31
Temperature range, max.			455.27
Pvap	1.33	kPa	300.31	Calculated Property
Pvap	3.02	kPa	317.53	Calculated Property
Pvap	6.25	kPa	334.75	Calculated Property
Pvap	12.00	kPa	351.96	Calculated Property
Pvap	21.59	kPa	369.18	Calculated Property
Pvap	36.76	kPa	386.40	Calculated Property
Pvap	59.67	kPa	403.62	Calculated Property
Pvap	92.89	kPa	420.83	Calculated Property
Pvap	139.43	kPa	438.05	Calculated Property
Pvap	202.65	kPa	455.27	Calculated Property

Similar Compounds

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