Chemical Properties of trans-«beta»-Methylstyrene (CAS 873-66-5)

InChI

InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H3/b6-2+

InChI Key

QROGIFZRVHSFLM-QHHAFSJGSA-N

Formula

C9H10

SMILES

CC=Cc1ccccc1

Molecular Weight¹

118.18

CAS

873-66-5

Other Names

• (E)- «beta»-Methylstyrene
• trans-Propenylbenzene
• Benzene, 1-propenyl-, (E)-
• (E)-1-Propenyl benzene

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_gas : Standard gas enthalpy of combustion (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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.2911		Relay (1.0) Calculated Property
PAff	834.20	kJ/mol	NIST
BasG	805.30	kJ/mol	NIST
ΔcH°gas	-5087.95	kJ/mol	NIST
ΔcH°liquid	-4985.20	kJ/mol	NIST
ΔfG°	217.53	kJ/mol	Joback Calculated Property
ΔfH°gas	156.18	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.31	kJ/mol	Joback Calculated Property
ΔvapH°	48.01	kJ/mol	Relay (1.0) Calculated Property
IE	[7.84; 8.34]	eV
IE	8.10	eV	NIST
IE	8.20 ± 0.02	eV	NIST
IE	7.84 ± 0.04	eV	NIST
IE	8.34	eV	NIST
IE	8.32	eV	NIST
log10WS	-3.00		Relay (1.0) Calculated Property
logPoct/wat	2.720		Crippen Calculated Property
McVol	109.610	ml/mol	McGowan Calculated Property
Pc	3464.28	kPa	Joback Calculated Property
Inp	[1008.00; 1019.00]
Inp	1019.00		NIST
Inp	1009.90		NIST
Inp	1008.00		NIST
Inp	1019.00		NIST
Inp	1008.00		NIST
Ip	[1360.00; 1430.10]
Ip	1390.30		NIST
Ip	1430.10		NIST
Ip	1423.60		NIST
Ip	1423.60		NIST
Ip	1364.00		NIST
Ip	1364.00		NIST
Ip	1360.00		NIST
Ip	1390.30		NIST
Ip	1360.00		NIST
Ip	1364.00		NIST
Tboil	[447.65; 451.41]	K
Tboil	448.20	K	NIST
Tboil	450.15 ± 1.50	K	NIST
Tboil	449.95 ± 1.50	K	NIST
Tboil	449.15 ± 2.00	K	NIST
Tboil	451.41 ± 0.30	K	NIST
Tboil	451.23 ± 0.40	K	NIST
Tboil	447.65 ± 4.00	K	NIST
Tc	656.19	K	Relay (1.0) Calculated Property
Tfus	[242.15; 246.65]	K
Tfus	246.65 ± 1.00	K	NIST
Tfus	243.23 ± 0.20	K	NIST
Tfus	243.82 ± 0.15	K	NIST
Tfus	243.08 ± 0.50	K	NIST
Tfus	242.15 ± 4.00	K	NIST

Cheméo can also estimate Critical Volume for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[125.15; 334.54]	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			-5.33800e+01
Coefficient B			7.99920e-01
Coefficient C			-5.80800e-04
Coefficient D			1.68800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	125.15	J/mol×K	273.00	Calculated Property
Cp,gas	164.40	J/mol×K	353.78	Calculated Property
Cp,gas	198.40	J/mol×K	434.56	Calculated Property
Cp,gas	227.70	J/mol×K	515.33	Calculated Property
Cp,gas	252.83	J/mol×K	596.11	Calculated Property
Cp,gas	274.32	J/mol×K	676.89	Calculated Property
Cp,gas	292.70	J/mol×K	757.67	Calculated Property
Cp,gas	308.51	J/mol×K	838.44	Calculated Property
Cp,gas	322.28	J/mol×K	919.22	Calculated Property
Cp,gas	334.54	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0015939; 0.0001696]	Pa×s	[243.79; 458.08]	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			-1.12308e+01
Coefficient B			1.16754e+03
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.			243.79
Temperature range, max.			458.08
η	0.0015939	Pa×s	243.79	Calculated Property
η	0.0010408	Pa×s	267.60	Calculated Property
η	0.0007287	Pa×s	291.41	Calculated Property
η	0.0005384	Pa×s	315.22	Calculated Property
η	0.0004151	Pa×s	339.03	Calculated Property
η	0.0003311	Pa×s	362.84	Calculated Property
η	0.0002716	Pa×s	386.65	Calculated Property
η	0.0002280	Pa×s	410.46	Calculated Property
η	0.0001950	Pa×s	434.27	Calculated Property
η	0.0001696	Pa×s	458.08	Calculated Property

Similar Compounds

Find more compounds similar to trans-«beta»-Methylstyrene.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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