Chemical Properties of Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (S)- (CAS 5989-54-8)

InChI

InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1

InChI Key

XMGQYMWWDOXHJM-SNVBAGLBSA-N

Formula

C10H16

SMILES

C=C(C)[C@@H]1CC=C(C)CC1

Molecular Weight¹

136.24

CAS

5989-54-8

Other Names

• (-)-(S)-limonene
• (-)-.alpha.-limonene
• (-)-limonene
• (S)-(-)-limonene
• (S)-1-methyl-4-(1-methylethenyl)cyclohexene
• (S)-4-isopropenyl-1-methyl-1-cyclohexene
• (S)-limonene
• (S)-p-mentha-1,8-diene
• .beta.-limonene
• L-limonene
• Limonene
• cyclohexene, 1-methyl-4-(1-methylethenyl)-, (S)-,
• p-mentha-1,8-diene, (S)-(-)-

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	40.06	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.73	kJ/mol	Joback Calculated Property
ΔvapH°	49.00 ± 0.10	kJ/mol	NIST
IE	8.68	eV	Relay (1.0) Calculated Property
log10WS	-4.05		Relay (1.0) Calculated Property
logPoct/wat	3.309		Crippen Calculated Property
McVol	132.300	ml/mol	McGowan Calculated Property
Inp	[1014.00; 1055.00]
Inp	1031.00		NIST
Inp	1027.00		NIST
Inp	Outlier 1055.00		NIST
Inp	1031.00		NIST
Inp	1031.00		NIST
Inp	1014.00		NIST
Inp	1020.00		NIST
Inp	1014.00		NIST
Ip	[1183.00; 1208.00]
Ip	1208.00		NIST
Ip	1193.00		NIST
Ip	1183.00		NIST
Ip	1199.00		NIST
Ip	1199.00		NIST
Ip	1204.00		NIST
Ip	1208.00		NIST
Tboil	[449.00; 450.34]	K
Tboil	450.34	K	Measurement and Correlation of Vapor-Liquid Equilibrium Data for ss-Pinene + p-Cymene + (S)-(-)-Limonene at Atmospheric Pressure
Tboil	449.20	K	NIST
Tboil	449.40 ± 2.00	K	NIST
Tboil	449.40 ± 3.00	K	NIST
Tboil	450.00 ± 6.00	K	NIST
Tboil	449.00 ± 4.00	K	NIST
Tfus	205.80	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[45.50; 47.00]	kJ/mol	[333.00; 387.50]
ΔvapH	45.50	kJ/mol	333.00	NIST
ΔvapH	47.00	kJ/mol	387.50	NIST
Pvap	[0.03; 0.36]	kPa	[273.65; 308.15]
Pvap	0.03	kPa	273.65	Thermodynamic study of selected monoterpenes III
Pvap	0.03	kPa	273.65	Thermodynamic study of selected monoterpenes III
Pvap	0.03	kPa	273.65	Thermodynamic study of selected monoterpenes III
Pvap	0.04	kPa	278.15	Thermodynamic study of selected monoterpenes III
Pvap	0.04	kPa	278.15	Thermodynamic study of selected monoterpenes III
Pvap	0.04	kPa	278.15	Thermodynamic study of selected monoterpenes III
Pvap	0.06	kPa	283.15	Thermodynamic study of selected monoterpenes III
Pvap	0.06	kPa	283.15	Thermodynamic study of selected monoterpenes III
Pvap	0.06	kPa	283.15	Thermodynamic study of selected monoterpenes III
Pvap	0.09	kPa	288.15	Thermodynamic study of selected monoterpenes III
Pvap	0.09	kPa	288.15	Thermodynamic study of selected monoterpenes III
Pvap	0.09	kPa	288.15	Thermodynamic study of selected monoterpenes III
Pvap	0.13	kPa	293.15	Thermodynamic study of selected monoterpenes III
Pvap	0.13	kPa	293.15	Thermodynamic study of selected monoterpenes III
Pvap	0.13	kPa	293.15	Thermodynamic study of selected monoterpenes III
Pvap	0.19	kPa	298.15	Thermodynamic study of selected monoterpenes III
Pvap	0.19	kPa	298.15	Thermodynamic study of selected monoterpenes III
Pvap	0.19	kPa	298.15	Thermodynamic study of selected monoterpenes III
Pvap	0.26	kPa	303.15	Thermodynamic study of selected monoterpenes III
Pvap	0.26	kPa	303.15	Thermodynamic study of selected monoterpenes III
Pvap	0.26	kPa	303.15	Thermodynamic study of selected monoterpenes III
Pvap	0.36	kPa	308.15	Thermodynamic study of selected monoterpenes III
Pvap	0.36	kPa	308.15	Thermodynamic study of selected monoterpenes III
Pvap	0.36	kPa	308.15	Thermodynamic study of selected monoterpenes III

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[165.92; 457.19]	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			-5.24100e+01
Coefficient B			9.40340e-01
Coefficient C			-5.46640e-04
Coefficient D			1.15900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	165.92	J/mol×K	273.00	Calculated Property
Cp,gas	216.98	J/mol×K	353.78	Calculated Property
Cp,gas	262.50	J/mol×K	434.56	Calculated Property
Cp,gas	302.87	J/mol×K	515.33	Calculated Property
Cp,gas	338.44	J/mol×K	596.11	Calculated Property
Cp,gas	369.58	J/mol×K	676.89	Calculated Property
Cp,gas	396.66	J/mol×K	757.67	Calculated Property
Cp,gas	420.04	J/mol×K	838.44	Calculated Property
Cp,gas	440.10	J/mol×K	919.22	Calculated Property
Cp,gas	457.19	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[325.62; 483.49]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.35555e+01
Coefficient B			-3.43704e+03
Coefficient C			-6.65700e+01
Temperature range, min.			325.62
Temperature range, max.			483.49
Pvap	1.33	kPa	325.62	Calculated Property
Pvap	3.09	kPa	343.16	Calculated Property
Pvap	6.49	kPa	360.70	Calculated Property
Pvap	12.53	kPa	378.24	Calculated Property
Pvap	22.54	kPa	395.78	Calculated Property
Pvap	38.22	kPa	413.33	Calculated Property
Pvap	61.60	kPa	430.87	Calculated Property
Pvap	95.03	kPa	448.41	Calculated Property
Pvap	141.10	kPa	465.95	Calculated Property
Pvap	202.67	kPa	483.49	Calculated Property

Similar Compounds

Find more compounds similar to Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (S)-.

Mixtures

• Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (S)- + «beta»-Pinene
• Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (S)- + «alpha»-Pinene + p-Cymene
• Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (S)- + «beta»-Pinene + p-Cymene

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Measurement and correlation of (vapor + liquid) equilibrium data for {alpha-pinene + p-cymene + (S)-(-)-limonene} ternary system at atmospheric pressure
• Thermodynamic study of selected monoterpenes III
• Measurement and Correlation of Vapor-Liquid Equilibrium Data for ss-Pinene + p-Cymene + (S)-(-)-Limonene at Atmospheric Pressure
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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