Chemical Properties of Cyclohexene, 1-methyl- (CAS 591-49-1)

InChI

InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3

InChI Key

CTMHWPIWNRWQEG-UHFFFAOYSA-N

Formula

C7H12

SMILES

CC1=CCCCC1

Molecular Weight¹

96.17

CAS

591-49-1

Other Names

• 1-METHYL-1-CYCLOHEXENE
• 1-Methylcyclohex-1-ene
• 1-Methylcyclohexene
• 1-Methylcyclohexene-1
• «alpha»-Methylcyclohexene
• «alpha»-Methylcyclohexene

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : 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).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	825.10	kJ/mol	NIST
BasG	792.60	kJ/mol	NIST
ΔcH°liquid	[-4388.39; -4381.90]	kJ/mol
ΔcH°liquid	-4388.39 ± 0.67	kJ/mol	NIST
ΔcH°liquid	-4381.90	kJ/mol	NIST
ΔfG°	60.55	kJ/mol	Joback Calculated Property
ΔfH°gas	-81.25 ± 0.79	kJ/mol	NIST
ΔfusH°	5.48	kJ/mol	Joback Calculated Property
ΔvapH°	[37.50; 37.80]	kJ/mol
ΔvapH°	37.50 ± 0.20	kJ/mol	NIST
ΔvapH°	37.80	kJ/mol	NIST
IE	[8.67; 8.69]	eV
IE	8.67 ± 0.02	eV	NIST
IE	8.67 ± 0.02	eV	NIST
IE	8.69 ± 0.05	eV	NIST
log10WS	[-3.27; -3.27]
log10WS	-3.27		Aq. Sol...
log10WS	-3.27		Estimat...
logPoct/wat	2.507		Crippen Calculated Property
McVol	94.330	ml/mol	McGowan Calculated Property
Pc	3569.00	kPa	KDB
Inp	[757.00; 816.00]
Inp	776.00		NIST
Inp	771.00		NIST
Inp	771.50		NIST
Inp	768.50		NIST
Inp	785.30		NIST
Inp	780.40		NIST
Inp	776.00		NIST
Inp	772.00		NIST
Inp	776.00		NIST
Inp	771.00		NIST
Inp	763.00		NIST
Inp	763.00		NIST
Inp	784.00		NIST
Inp	772.00		NIST
Inp	772.00		NIST
Inp	766.40		NIST
Inp	Outlier 794.00		NIST
Inp	761.70		NIST
Inp	766.00		NIST
Inp	758.00		NIST
Inp	763.00		NIST
Inp	765.00		NIST
Inp	766.00		NIST
Inp	769.00		NIST
Inp	773.00		NIST
Inp	768.00		NIST
Inp	Outlier 800.00		NIST
Inp	Outlier 808.00		NIST
Inp	758.50		NIST
Inp	764.30		NIST
Inp	769.30		NIST
Inp	758.00		NIST
Inp	765.00		NIST
Inp	769.00		NIST
Inp	771.00		NIST
Inp	757.00		NIST
Inp	763.00		NIST
Inp	766.00		NIST
Inp	770.00		NIST
Inp	781.00		NIST
Inp	766.00		NIST
Inp	769.00		NIST
Inp	Outlier 807.00		NIST
Inp	Outlier 816.00		NIST
Inp	758.00		NIST
Inp	763.90		NIST
Inp	765.30		NIST
Inp	766.40		NIST
Inp	772.90		NIST
Inp	763.90		NIST
Inp	765.30		NIST
Inp	766.40		NIST
Inp	760.00		NIST
Inp	773.00		NIST
Inp	758.00		NIST
Inp	765.00		NIST
Inp	763.00		NIST
Inp	763.00		NIST
Inp	766.00		NIST
Inp	764.00		NIST
Inp	767.00		NIST
Inp	760.00		NIST
Inp	772.00		NIST
Inp	773.00		NIST
Inp	766.00		NIST
Inp	766.00		NIST
Inp	766.00		NIST
Inp	773.00		NIST
Inp	779.00		NIST
Inp	772.00		NIST
Inp	779.00		NIST
Inp	772.00		NIST
Inp	758.00		NIST
I	[900.00; 932.00]
I	932.00		NIST
I	915.00		NIST
I	923.00		NIST
I	909.00		NIST
I	906.00		NIST
I	932.00		NIST
I	931.70		NIST
I	914.90		NIST
I	923.10		NIST
I	931.70		NIST
I	914.90		NIST
I	923.10		NIST
I	909.00		NIST
I	900.00		NIST
I	932.00		NIST
I	914.90		NIST
I	900.00		NIST
Tboil	[376.00; 385.00]	K
Tboil	383.20	K	KDB
Tboil	383.50	K	NIST
Tboil	382.00 ± 1.00	K	NIST
Tboil	381.00 ± 2.00	K	NIST
Tboil	383.47 ± 0.30	K	NIST
Tboil	383.40 ± 0.60	K	NIST
Tboil	383.00 ± 2.00	K	NIST
Tboil	381.90 ± 3.00	K	NIST
Tboil	381.00 ± 4.00	K	NIST
Tboil	382.00 ± 4.00	K	NIST
Tboil	383.50 ± 1.00	K	NIST
Tboil	383.45 ± 0.80	K	NIST
Tboil	382.30 ± 0.60	K	NIST
Tboil	384.00 ± 2.00	K	NIST
Tboil	383.50 ± 0.50	K	NIST
Tboil	383.45 ± 0.50	K	NIST
Tboil	383.00 ± 4.00	K	NIST
Tboil	385.00 ± 3.00	K	NIST
Tboil	378.00 ± 4.00	K	NIST
Tboil	Outlier 376.00 ± 16.00	K	NIST
Tboil	378.00 ± 5.00	K	NIST
Tboil	382.00 ± 6.00	K	NIST
Tc	584.20	K	KDB
Tfus	[152.15; 152.87]	K
Tfus	152.20	K	KDB
Tfus	152.87	K	Aq. Sol...
Tfus	152.71 ± 0.04	K	NIST
Tfus	152.75 ± 0.03	K	NIST
Tfus	152.70 ± 0.05	K	NIST
Tfus	152.20 ± 0.50	K	NIST
Tfus	152.15 ± 1.00	K	NIST
Vc	0.354	m3/kmol	KDB
Zc	0.2598130		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[162.31; 237.03]	J/mol×K	[387.92; 594.92]
T(K) Ideal gas heat capacity (J/mol×K) 160 180 200 220 240 400 450 500 550
Cp,gas	162.31	J/mol×K	387.92	Joback Calculated Property
Cp,gas	176.48	J/mol×K	422.42	Joback Calculated Property
Cp,gas	189.93	J/mol×K	456.92	Joback Calculated Property
Cp,gas	202.69	J/mol×K	491.42	Joback Calculated Property
Cp,gas	214.78	J/mol×K	525.92	Joback Calculated Property
Cp,gas	226.22	J/mol×K	560.42	Joback Calculated Property
Cp,gas	237.03	J/mol×K	594.92	Joback Calculated Property
η	[0.0002593; 0.0057112]	Pa×s	[193.55; 387.92]
T(K) Dynamic viscosity (Pa×s) 0 1.00e-3 2.00e-3 3.00e-3 4.00e-3 5.00e-3 6.00e-3 200 250 300 350
η	0.0057112	Pa×s	193.55	Joback Calculated Property
η	0.0023575	Pa×s	225.94	Joback Calculated Property
η	0.0012149	Pa×s	258.34	Joback Calculated Property
η	0.0007258	Pa×s	290.74	Joback Calculated Property
η	0.0004807	Pa×s	323.13	Joback Calculated Property
η	0.0003433	Pa×s	355.52	Joback Calculated Property
η	0.0002593	Pa×s	387.92	Joback Calculated Property
ΔvapH	[35.70; 37.70]	kJ/mol	[294.00; 358.50]
ΔvapH	37.70 ± 0.20	kJ/mol	294.00	NIST
ΔvapH	36.70	kJ/mol	346.50	NIST
ΔvapH	35.70	kJ/mol	358.50	NIST
ρl	807.84	kg/m3	293.10	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[278.77; 408.03]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.40387e+01
Coefficient B			-3.08782e+03
Coefficient C			-5.42180e+01
Temperature range, min.			278.77
Temperature range, max.			408.03
T(K) Vapor pressure (kPa) 0 50 100 150 200 300 350 400
Pvap	1.33	kPa	278.77	Calculated Property
Pvap	3.05	kPa	293.13	Calculated Property
Pvap	6.34	kPa	307.49	Calculated Property
Pvap	12.20	kPa	321.86	Calculated Property
Pvap	21.95	kPa	336.22	Calculated Property
Pvap	37.32	kPa	350.58	Calculated Property
Pvap	60.41	kPa	364.94	Calculated Property
Pvap	93.71	kPa	379.31	Calculated Property
Pvap	140.07	kPa	393.67	Calculated Property
Pvap	202.63	kPa	408.03	Calculated Property
Pvap	[19.00; 103.32]	kPa	[333.15; 384.15]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			8.21289e+01
Coefficient B			-7.17350e+03
Coefficient C			-1.00656e+01
Coefficient D			7.33952e-06
Temperature range, min.			333.15
Temperature range, max.			384.15
T(K) Vapor pressure (kPa) 20 40 60 80 100 340 360 380
Pvap	19.00	kPa	333.15	Calculated Property
Pvap	23.63	kPa	338.82	Calculated Property
Pvap	29.15	kPa	344.48	Calculated Property
Pvap	35.66	kPa	350.15	Calculated Property
Pvap	43.30	kPa	355.82	Calculated Property
Pvap	52.20	kPa	361.48	Calculated Property
Pvap	62.49	kPa	367.15	Calculated Property
Pvap	74.34	kPa	372.82	Calculated Property
Pvap	87.89	kPa	378.48	Calculated Property
Pvap	103.32	kPa	384.15	Calculated Property

Similar Compounds

Find more compounds similar to Cyclohexene, 1-methyl-.

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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