Chemical Properties of Cyclohexene, 3-methyl- (CAS 591-48-0)

InChI

InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h3,5,7H,2,4,6H2,1H3

InChI Key

UZPWKTCMUADILM-UHFFFAOYSA-N

Formula

C7H12

SMILES

CC1C=CCCC1

Molecular Weight¹

96.17

CAS

591-48-0

Other Names

• 3-Methyl-1-cyclohexene
• 3-Methylcyclohex-1-ene
• 3-Methylcyclohexene
• 3-Methylcyclohexene-1

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• 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.
• I_p : 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	0.2040		Relay (1.0) Calculated Property
ΔfH°gas	-34.92	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	6.94	kJ/mol	Joback Calculated Property
ΔvapH°	35.16	kJ/mol	Relay (1.0) Calculated Property
IE	[8.89; 9.12]	eV
IE	8.89 ± 0.01	eV	NIST
IE	8.94 ± 0.03	eV	NIST
IE	9.12	eV	NIST
logPoct/wat	2.363		Crippen Calculated Property
McVol	94.330	ml/mol	McGowan Calculated Property
Pc	3677.55	kPa	Joback Calculated Property
Inp	[727.00; 777.00]
Inp	747.00		NIST
Inp	742.00		NIST
Inp	742.90		NIST
Inp	737.70		NIST
Inp	755.80		NIST
Inp	749.70		NIST
Inp	748.00		NIST
Inp	744.00		NIST
Inp	747.00		NIST
Inp	742.00		NIST
Inp	732.00		NIST
Inp	733.00		NIST
Inp	754.00		NIST
Inp	743.00		NIST
Inp	743.30		NIST
Inp	735.70		NIST
Inp	Outlier 762.00		NIST
Inp	730.60		NIST
Inp	735.70		NIST
Inp	727.00		NIST
Inp	735.00		NIST
Inp	734.00		NIST
Inp	736.00		NIST
Inp	739.00		NIST
Inp	743.00		NIST
Inp	735.00		NIST
Inp	740.00		NIST
Inp	745.50		NIST
Inp	745.50		NIST
Inp	745.50		NIST
Inp	Outlier 768.00		NIST
Inp	Outlier 777.00		NIST
Inp	727.10		NIST
Inp	733.70		NIST
Inp	738.80		NIST
Inp	727.00		NIST
Inp	734.00		NIST
Inp	739.00		NIST
Inp	728.00		NIST
Inp	734.00		NIST
Inp	739.00		NIST
Inp	744.00		NIST
Inp	736.00		NIST
Inp	729.06		NIST
Inp	729.10		NIST
Inp	729.00		NIST
Inp	745.00		NIST
Inp	736.00		NIST
Inp	740.00		NIST
Inp	760.00		NIST
Inp	743.00		NIST
Inp	740.00		NIST
Inp	739.00		NIST
Inp	743.00		NIST
Inp	748.00		NIST
Inp	739.00		NIST
Inp	736.00		NIST
Inp	729.06		NIST
Ip	[847.00; 888.00]
Ip	888.00		NIST
Ip	870.00		NIST
Ip	879.00		NIST
Ip	873.00		NIST
Ip	866.00		NIST
Ip	888.00		NIST
Ip	887.90		NIST
Ip	870.00		NIST
Ip	879.20		NIST
Ip	887.90		NIST
Ip	870.00		NIST
Ip	879.20		NIST
Ip	847.00		NIST
Ip	852.00		NIST
Ip	847.00		NIST
Ip	888.00		NIST
Ip	870.00		NIST
Tboil	[375.62; 383.45]	K
Tboil	375.67 ± 0.15	K	NIST
Tboil	375.80 ± 0.20	K	NIST
Tboil	375.62 ± 0.20	K	NIST
Tboil	Outlier 383.45 ± 0.60	K	NIST
Tboil	376.15 ± 0.70	K	NIST
Tboil	377.00 ± 3.00	K	NIST
Tc	562.43	K	Relay (1.0) Calculated Property
Tfus	[147.30; 152.15]	K
Tfus	149.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	150.05 ± 0.10	K	NIST
Tfus	149.70 ± 1.00	K	NIST
Tfus	150.30 ± 2.00	K	NIST
Tfus	147.30 ± 2.00	K	NIST
Tfus	152.15 ± 0.50	K	NIST
Vc	0.343	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[109.39; 334.24]	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			-6.13000e+01
Coefficient B			7.34920e-01
Coefficient C			-4.25280e-04
Coefficient D			8.59000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	109.39	J/mol×K	273.00	Calculated Property
Cp,gas	149.27	J/mol×K	353.78	Calculated Property
Cp,gas	184.80	J/mol×K	434.56	Calculated Property
Cp,gas	216.24	J/mol×K	515.33	Calculated Property
Cp,gas	243.87	J/mol×K	596.11	Calculated Property
Cp,gas	267.95	J/mol×K	676.89	Calculated Property
Cp,gas	288.75	J/mol×K	757.67	Calculated Property
Cp,gas	306.55	J/mol×K	838.44	Calculated Property
Cp,gas	321.63	J/mol×K	919.22	Calculated Property
Cp,gas	334.24	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0144356; 0.0002123]	Pa×s	[149.78; 408.29]	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			-1.09019e+01
Coefficient B			9.98070e+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.			149.78
Temperature range, max.			408.29
η	0.0144356	Pa×s	149.78	Calculated Property
η	0.0049400	Pa×s	178.50	Calculated Property
η	0.0022757	Pa×s	207.22	Calculated Property
η	0.0012661	Pa×s	235.95	Calculated Property
η	0.0008000	Pa×s	264.67	Calculated Property
η	0.0005530	Pa×s	293.40	Calculated Property
η	0.0004083	Pa×s	322.12	Calculated Property
η	0.0003168	Pa×s	350.84	Calculated Property
η	0.0002555	Pa×s	379.57	Calculated Property
η	0.0002123	Pa×s	408.29	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[273.18; 403.48]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.37765e+01
Coefficient B			-2.96157e+03
Coefficient C			-5.36190e+01
Temperature range, min.			273.18
Temperature range, max.			403.48
Pvap	1.33	kPa	273.18	Calculated Property
Pvap	3.07	kPa	287.66	Calculated Property
Pvap	6.42	kPa	302.14	Calculated Property
Pvap	12.37	kPa	316.61	Calculated Property
Pvap	22.27	kPa	331.09	Calculated Property
Pvap	37.80	kPa	345.57	Calculated Property
Pvap	61.05	kPa	360.05	Calculated Property
Pvap	94.41	kPa	374.52	Calculated Property
Pvap	140.62	kPa	389.00	Calculated Property
Pvap	202.65	kPa	403.48	Calculated Property

Similar Compounds

Find more compounds similar to Cyclohexene, 3-methyl-.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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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